Two-fold Mellin–Barnes transforms of Usyukina–Davydychev functions

International Nuclear Information System (INIS)

Kniehl, Bernd A.; Kondrashuk, Igor; Notte-Cuello, Eduardo A.; Parra-Ferrada, Ivan; Rojas-Medar, Marko

2013-01-01

In our previous paper (Allendes et al., 2013 [10]), we showed that multi-fold Mellin–Barnes (MB) transforms of Usyukina–Davydychev (UD) functions may be reduced to two-fold MB transforms. The MB transforms were written there as polynomials of logarithms of ratios of squares of the external momenta with certain coefficients. We also showed that these coefficients have a combinatoric origin. In this paper, we present an explicit formula for these coefficients. The procedure of recovering the coefficients is based on taking the double-uniform limit in certain series of smooth functions of two variables which is constructed according to a pre-determined iterative way. The result is obtained by using basic methods of mathematical analysis. We observe that the finiteness of the limit of this iterative chain of smooth functions should reflect itself in other mathematical constructions, too, since it is not related in any way to the explicit form of the MB transforms. This finite double-uniform limit is represented in terms of a differential operator with respect to an auxiliary parameter which acts on the integrand of a certain two-fold MB integral. To demonstrate that our result is compatible with original representations of UD functions, we reproduce the integrands of these original integral representations by applying this differential operator to the integrand of the simple integral representation of the scalar triangle four-dimensional integral J(1,1,1−ε)

Imposing resolved turbulence in CFD simulations

DEFF Research Database (Denmark)

Gilling, L.; Sørensen, Niels N.

2011-01-01

In large‐eddy simulations, the inflow velocity field should contain resolved turbulence. This paper describes and analyzes two methods for imposing resolved turbulence in the interior of the domain in Computational Fluid Dynamics simulations. The intended application of the methods is to impose...

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.

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

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.)

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...

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

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.

Self-Imposed Creativity Constraints

DEFF Research Database (Denmark)

Biskjaer, Michael Mose

2013-01-01

Abstract This dissertation epitomizes three years of research guided by the research question: how can we conceptualize creative self-binding as a resource in art and design processes? Concretely, the dissertation seeks to offer insight into the puzzling observation that highly skilled creative...... practitioners sometimes freely and intentionally impose rigid rules, peculiar principles, and other kinds of creative obstructions on themselves as a means to spur momentum in the process and reach a distinctly original outcome. To investigate this the dissertation is composed of four papers (Part II) framed...... of analysis. Informed by the insight that constraints both enable and restrain creative agency, the dissertation’s main contention is that creative self- binding may profitably be conceptualized as the exercise of self-imposed creativity constraints. Thus, the dissertation marks an analytical move from vague...

catena-Poly[manganese(II-(μ2-3,5-di-2-pyridyl-1,2,4-triazolato-μ2-formato

Directory of Open Access Journals (Sweden)

Ya-Wen Zhang

2008-08-01

Full Text Available Owing to the presence of crystallographic twofold rotation axes (site symmetry 2, Wyckoff letters e and f, the asymmetric unit of the title compound, [Mn(C12H8N5(CHO2]n, contains one-half of an MnII cation, one-half of a bpt anion (Hbpt is 3,5-di-2-pyridyl-4H-1,2,4-triazole and one-half of a formate anion. The bpt and formate ligands occupy the same C2 symmetry, while the MnII ion resides on another crystallographic twofold rotation axis. Each bpt ligand acts as a cis-bis-chelate to ligate two MnII ions into a one-dimensional chain running along the crystallographic 41 screw axis. Adjacent MnII ions are further bridged by a μ2-formate ligand, completing the distorted octahedral coordination geometry of the cation.

Historical sediment budget and present-day catchment-shoreline coupling at Twofold Bay, southeastern Australia

Science.gov (United States)

Tamura, T.; Oliver, T.; Hudson, J.; Woodroffe, C. D.

2017-12-01

Considering projected impacts of sea-level rise in the 21st century on sandy shorelines, an understanding of long-term sediment budget for individual beaches or coastal compartments supports assessments of shoreline stability. We examined a low-lying coastal beach-ridge barrier in Twofold Bay using optically stimulated luminescence (OSL) dating , airborne LiDAR, sedimentological analysis and seismic data to assess changes in rates of sediment supply to this shoreline through time. Calculations of barrier volume, Twofold Bay bay-floor sediment volume and estimates of sediment delivery from a proximal river system provide a broad-scale assessment of past-sediment budget. Between ca. 7500 years ago and 1500 years ago, sources of sediment for shoreline progradation at Boydtown were bay-floor sediments either inherited or moved into the embayment during late-stage transgression. Progradation rate between ca. 7500-1500 years ago was 0.16 m/yr with subaerial barrier volume accumulating at 0.46 m3/m/yr. Between ca. 1500 years and present day, the Towamba River to the south has delivered additional sediment to the Boydtown shoreline more than doubling shoreline progradation rate to 0.65 m/yr and subaerial barrier accumulation has risen to 1.83 m3/m/yr. The delivery of fluvial sediment from the Towamba River was restricted to the past ca. 1500 years as prior to this, estuary infilling prevented floods delivering sediments to the bay. This recent historical coupling of river sand supply and shoreline progradation rate implies that anthropogenic modifications to the Towamba River catchment such as river damming, or climatic changes reducing rainfall or runoff, would negatively impact the Boydtown Beach shoreline. Conversely increased rainfall or deforestation may increase sediment discharge due to upstream erosion. The Boydtown shoreline within Twofold Bay may be able to maintain its current position in the coming century if fluvial sediment delivery continues. The fact that

The generic unfolding of a codimension-two connection to a two-fold singularity of planar Filippov systems

Science.gov (United States)

Novaes, Douglas D.; Teixeira, Marco A.; Zeli, Iris O.

2018-05-01

Generic bifurcation theory was classically well developed for smooth differential systems, establishing results for k-parameter families of planar vector fields. In the present study we focus on a qualitative analysis of 2-parameter families, , of planar Filippov systems assuming that Z 0,0 presents a codimension-two minimal set. Such object, named elementary simple two-fold cycle, is characterized by a regular trajectory connecting a visible two-fold singularity to itself, for which the second derivative of the first return map is nonvanishing. We analyzed the codimension-two scenario through the exhibition of its bifurcation diagram.

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

Structure determination of enterovirus 71

Energy Technology Data Exchange (ETDEWEB)

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

2013-02-20

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

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.

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.

Testing the Twofold Multidimensionality of Academic Self-Concept: A Study with Chinese Vocational Students

Science.gov (United States)

Yang, Lan; Arens, A. Katrin; Watkins, David A.

2016-01-01

In order to extend previous research on the twofold multidimensionality of academic self-concept (i.e. its domain-specific structure and separation into competence and affect components), the present study tests its generalisability among vocational students from mainland China. A Chinese version of self-description questionnaire I was…

Quantum Tunneling Symmetry of Single Molecule Magnet Mn_12-acetate

Science.gov (United States)

del Barco, E.; Kent, A. D.; Rumberger, E.; Hendrikson, D. N.; Christou, G.

2003-03-01

We have studied the symmetry of magnetic quantum tunneling (MQT) in single crystals of single molecular magnet (SMM) Mn_12-acetate. A superconducting high field vector magnet was used to apply magnetic fields in arbitrary directions respect to the axes of the crystal. The MQT probability is extracted from the change in magnetization measured on sweeping the field through a MQT resonance. This is related to the quantum splitting of the molecules relaxing in the time window of the experiment [1]. The dependence of the MQT probability on the angle between the applied transverse field and the crystallographic axes shows a four-fold rotation pattern, with maxima at angles separated by 90 degrees. By selecting a part of the splitting distribution of the sample by applying an initial transverse field in the direction of one of the observed maxima the situation changes completely. The resulting behavior of the MQT probability shows a two-fold rotation pattern with maxima separated by 180 degrees. Moreover, if the selection is made by applying the initial transverse field in the direction of a complementary four-fold maximum the behavior shows again two-fold symmetry. However, the maxima are found to be shifted by 90 degrees respect to the first selection. The fact that we observe two-fold symmetry for different selections is a clear evidence of the existence of different molecules with lower anisotropy than the imposed by the tetragonal crystallographic site symmetry. The general four-fold symmetry observed is thus due in large part to equal populations of molecules with opposite signs of the second order anisotropy, as suggested by Cornia et al. and appears to be a consequence of to the existence of a discrete set of lower symmetry isomers in a Mn_12-acetate crystal [2]. [1] E. del Barco, A. D. Kent, E. Rumberger, D. N. Hendrikson and G. Christou, Europhys. Lett. 60, 768 (2002) [2] A. Cornia, R. Sessoli, L. Sorace, D. Gatteschi, A. L. Barra and C. Daiguebonne, Phys. Rev

Generation of Supramolecular Chirality around Twofold Rotational or Helical Axes in Crystalline Assemblies of Achiral Components

Directory of Open Access Journals (Sweden)

Mikiji Miyata

2015-10-01

Full Text Available A multi-point approximation method clarifies supramolecular chirality of twofold rotational or helical assemblies as well as bundles of the one-dimensional (1D assemblies. While one-point approximation of materials claims no chirality generation of such assemblies, multi-point approximations do claim possible generation in the 1D assemblies of bars and plates. Such chirality derives from deformations toward three-axial directions around the helical axes. The chiral columns are bundled in chiral ways through symmetry operations. The preferable right- or left-handed columns are bundled together to yield chiral crystals with right- or left-handedness, respectively, indicating that twofold helix symmetry operations cause chiral crystals composed of achiral components via a three-stepwise and three-directional process.

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

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.

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.

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

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.

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....

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

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...

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

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.

Defocus and twofold astigmatism correction in HAADF-STEM

International Nuclear Information System (INIS)

Rudnaya, M.E.; Van den Broek, W.; Doornbos, R.M.P.; Mattheij, R.M.M.; Maubach, J.M.L.

2011-01-01

A new simultaneous autofocus and twofold astigmatism correction method is proposed for High Angle Annular Dark Field Scanning Transmission Electron Microscopy (HAADF-STEM). The method makes use of a modification of image variance, which has already been used before as an image quality measure for different types of microscopy, but its use is often justified on heuristic grounds. In this paper we show numerically that the variance reaches its maximum at Scherzer defocus and zero astigmatism. In order to find this maximum a simultaneous optimization of three parameters (focus, x- and y-stigmators) is necessary. This is implemented and tested on a FEI Tecnai F20. It successfully finds the optimal defocus and astigmatism with time and accuracy, compared to a human operator. -- Research highlights: → A new simultaneous defocus and astigmatism correction method is proposed. → The method does not depend on the image Fourier transform. → The method does not require amorphous area of the sample. → The method is tested numerically as well, as for the real-world application.

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.)

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 ...

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

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

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

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.

Legal theology in imposed constitutionalism

DEFF Research Database (Denmark)

Abat Ninet, Antoni

2018-01-01

The focus of this paper is the question of legitimacy, and how can we consider legitimate an imposed constitution and the subsequent constitutional principles, practices and values that go hand-in-hand with the legal and political acculturation. Constitutional texts around the world are good...

Two-fold Mellin-Barnes transforms of Usyukina-Davydychev functions

Energy Technology Data Exchange (ETDEWEB)

Kniehl, Bernd [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik; Kondrashuk, Igor [Univ. del Bio Bio, Chillan (Chile). Dept. de Ciencias Basicas; Bielefeld Univ. (Germany). Fakultaet fuer Physik; Notte-Cuello, Eduardo A. [Univ. de La Serena (Chile). Dept. de Matematicas; Parra-Ferrada, Ivan [Univ. del Bio Bio, Chillan (Chile). Facultad de Educacion y Humanidades; Rojas-Medar, Marko [Univ. del Bio Bio, Chillan (Chile). Dept. de Ciencias Basicas

2013-04-15

In our previous paper (Nucl.Phys.B 870 (2013) 243) we showed that multi-fold Mellin-Barnes (MB) transforms of the Usyukina-Davydychev (UD) functions may be reduced to two-fold MB transforms. The MB transforms were written there as polynomials of logarithms of ratios of squares of the external momenta with certain coefficients. We also showed that these coefficients have a combinatoric origin. In this paper we present an explicit formula for these coefficients. The procedure of recovering the coefficients is based on taking the double uni-form limit in certain series of smooth functions of two variables which is constructed according to a pre-determined iterative way. The result is obtained by using basic methods of mathematical analysis. We observe that the finiteness of the limit of this iterative chain of smooth functions should reflect itself in other mathematical constructions, too, since it is not related in any way to the explicit form of the MB transforms.

Two-fold Mellin-Barnes transforms of Usyukina-Davydychev functions

International Nuclear Information System (INIS)

Kniehl, Bernd; Kondrashuk, Igor; Bielefeld Univ.; Notte-Cuello, Eduardo A.; Parra-Ferrada, Ivan; Rojas-Medar, Marko

2013-04-01

In our previous paper (Nucl.Phys.B 870 (2013) 243) we showed that multi-fold Mellin-Barnes (MB) transforms of the Usyukina-Davydychev (UD) functions may be reduced to two-fold MB transforms. The MB transforms were written there as polynomials of logarithms of ratios of squares of the external momenta with certain coefficients. We also showed that these coefficients have a combinatoric origin. In this paper we present an explicit formula for these coefficients. The procedure of recovering the coefficients is based on taking the double uni-form limit in certain series of smooth functions of two variables which is constructed according to a pre-determined iterative way. The result is obtained by using basic methods of mathematical analysis. We observe that the finiteness of the limit of this iterative chain of smooth functions should reflect itself in other mathematical constructions, too, since it is not related in any way to the explicit form of the MB transforms.

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

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.

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

Expression, purification, crystallization and preliminary crystallographic analysis of BipD, a component of the Burkholderia pseudomallei type III secretion system

Energy Technology Data Exchange (ETDEWEB)

Roversi, Pietro; Johnson, Steven [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU (United Kingdom); Field, Terry [Division of Microbiology, Institute for Animal Health, Compton Laboratory, Berkshire RG20 7NN (United Kingdom); Deane, Janet E. [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU (United Kingdom); Galyov, Edouard E. [Division of Microbiology, Institute for Animal Health, Compton Laboratory, Berkshire RG20 7NN (United Kingdom); Lea, Susan M., E-mail: susan.lea@biop.ox.ac.uk [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU (United Kingdom); Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE (United Kingdom)

2006-09-01

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{sub 2}PtCl{sub 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{sup 3} Da{sup −1} (47% solvent content) and one molecule per asymmetric unit. The second polymorph belongs to space group P2{sub 1}2{sub 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{sup 3} Da{sup −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{sub 1}2{sub 1}2 form). The native crystals of both forms give diffraction data to 2.7 Å resolution, while the SeMet-labelled P2{sub 1}2{sub 1}2 crystals diffract to 3.3 Å resolution. A K{sub 2}PtCl{sub 4} derivative of the P2{sub 1}2{sub 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.

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.

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

42 CFR 488.430 - Civil money penalties: Basis for imposing penalty.

Science.gov (United States)

2010-10-01

... 42 Public Health 5 2010-10-01 2010-10-01 false Civil money penalties: Basis for imposing penalty... PROCEDURES Enforcement of Compliance for Long-Term Care Facilities with Deficiencies § 488.430 Civil money penalties: Basis for imposing penalty. (a) CMS or the State may impose a civil money penalty for either the...

42 CFR 460.40 - Violations for which CMS may impose sanctions.

Science.gov (United States)

2010-10-01

... 42 Public Health 4 2010-10-01 2010-10-01 false Violations for which CMS may impose sanctions. 460... for which CMS may impose sanctions. In addition to other remedies authorized by law, CMS may impose any of the sanctions specified in §§ 460.42 and 460.46 if CMS determines that a PACE organization...

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.

The Twofold Multidimensionality of Academic Self-Concept: Domain Specificity and Separation between Competence and Affect Components

Science.gov (United States)

Arens, A. Katrin; Yeung, Alexander Seeshing; Craven, Rhonda G.; Hasselhorn, Marcus

2011-01-01

Academic self-concept is consistently proven to be multidimensional rather than unidimensional as it is domain specific in nature. However, each specific self-concept domain may be further separated into competence and affect components. This study examines the twofold multidimensionality of academic self-concept (i.e., its domain specificity and…

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.

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

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.

Magnetocrystalline two-fold symmetry in CaFe2O4 single crystal

International Nuclear Information System (INIS)

Gandhi, Ashish Chhaganlal; Das, Rajasree; Chou, Fang-Cheng; Lin, Jauyn Grace

2017-01-01

Understanding of magnetocrystalline anisotropy in CaFe 2 O 4 is a matter of importance for its future applications. A high quality single crystal CaFe 2 O 4 sample is studied by using synchrotron x-ray diffraction, a magnetometer and the electron spin resonance (ESR) technique. A broad feature of the susceptibility curve around room temperature is observed, indicating the development of 1D spin interactions above the on-set of antiferromagnetic transition. The angular dependency of ESR reveals an in-plane two-fold symmetry, suggesting a strong correlation between the room temperature spin structure and magnetocrystalline anisotropy. This finding opens an opportunity for the device utilizing the anisotropy field of CaFe 2 O 4 . (paper)

Magnetocrystalline two-fold symmetry in CaFe2O4 single crystal

Science.gov (United States)

Chhaganlal Gandhi, Ashish; Das, Rajasree; Chou, Fang-Cheng; Lin, Jauyn Grace

2017-05-01

Understanding of magnetocrystalline anisotropy in CaFe2O4 is a matter of importance for its future applications. A high quality single crystal CaFe2O4 sample is studied by using synchrotron x-ray diffraction, a magnetometer and the electron spin resonance (ESR) technique. A broad feature of the susceptibility curve around room temperature is observed, indicating the development of 1D spin interactions above the on-set of antiferromagnetic transition. The angular dependency of ESR reveals an in-plane two-fold symmetry, suggesting a strong correlation between the room temperature spin structure and magnetocrystalline anisotropy. This finding opens an opportunity for the device utilizing the anisotropy field of CaFe2O4.

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.

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

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)

Superconductivity with twofold symmetry in Bi2Te3/FeTe0.55Se0.45 heterostructures

Science.gov (United States)

Du, Zengyi

2018-01-01

Topological superconductors are an interesting and frontier topic in condensed matter physics. In the superconducting state, an order parameter will be established with the basic or subsidiary symmetry of the crystalline lattice. In doped Bi2Se3 or Bi2Te3 with a basic threefold symmetry, it was predicted, however, that bulk superconductivity with order parameters of twofold symmetry may exist because of the presence of odd parity. We report the proximity effect–induced superconductivity in the Bi2Te3 thin film on top of the iron-based superconductor FeTe0.55Se0.45. By using the quasiparticle interference technique, we demonstrate clear evidence of twofold symmetry of the superconducting gap. The gap minimum is along one of the main crystalline axes following the so-called Δ4y notation. This is also accompanied by the elongated vortex shape mapped out by the density of states within the superconducting gap. Our results provide an easily accessible platform for investigating possible topological superconductivity in Bi2Te3/FeTe0.55Se0.45 heterostructures. PMID:29888330

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.

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.

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.

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...

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)

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.

Cyber security issues imposed on nuclear power plants

International Nuclear Information System (INIS)

Kim, Do-Yeon

2014-01-01

Highlights: • Provide history of cyber attacks targeting at nuclear facilities. • Provide cyber security issues imposed on nuclear power plants. • Provide possible countermeasures for protecting nuclear power plants. - Abstract: With the introduction of new technology based on the increasing digitalization of control systems, the potential of cyber attacks has escalated into a serious threat for nuclear facilities, resulting in the advent of the Stuxnet. In this regard, the nuclear industry needs to consider several cyber security issues imposed on nuclear power plants, including regulatory guidelines and standards for cyber security, the possibility of Stuxnet-inherited malware attacks in the future, and countermeasures for protecting nuclear power plants against possible cyber attacks

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

Experimental investigation of exercise-related hedonic responses to preferred and imposed media content.

Science.gov (United States)

Frith, Emily; Loprinzi, Paul D

2018-01-01

Background: We evaluated the differential influence of preferred versus imposed media selections on distinct hedonic responses to an acute bout of treadmill walking. Methods: Twenty university students were recruited for this [160 person-visit] laboratory experiment, which employed a within-subject, counter-balanced design. Participants were exposed to 8 experimental conditions, including (1) Exercise Only, (2) Texting Only, (3) Preferred Phone Call, (4) Imposed Phone Call, (5) Preferred Music Playlist, (6) Imposed Music Playlist, (7)Preferred Video and (8) Imposed Video. During each visit (except Texting Only), participants completed a 10-minute bout of walking on the treadmill at a self-selected pace. Walking speed was identical for all experimental conditions. Before, at the midpoint of exercise, and post-exercise, participants completed the Feeling Scale (FS) and the Felt Arousal Scale (FAS) to measure acute hedonic response. The Affective Circumplex Scale was administered pre-exercise and post-exercise. Results: Significant pre-post change scores were observed for happy (Imposed Call: P=0.05;Preferred Music: P=0.02; Imposed Video: P=0.03), excited (Exercise Only: P=0.001; PreferredVideo: P=0.01; Imposed Video: P=0.03), sad (Preferred Music: P=0.05), anxious (ExerciseOnly: P=0.05; Preferred Video: P=0.01), and fatigue (Exercise Only: P=0.03; Imposed Video:P=0.002). For the FS all change scores were statistically significant from pre-to-mid and pre-topost (Pmedia platforms substantively influences hedonic responses to exercise. Implications of these findings are discussed.

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.

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.

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.

Effect of superconductivity on the cubic to tetragonal structural transition due to a two-fold degenerate electronic band

International Nuclear Information System (INIS)

Ghatak, S.K.; Khanra, B.C.; Ray, D.K.

1978-01-01

The effect of the BCS superconductivity on the cubic to tetragonal structural transition arising from a two-fold degenerate electronic band is investigated within the mean field approximation. The phase diagram of the two transitions is given for a half filled esub(g)-band. Modification of the two transitions when they are close together is also discussed. (author)

DOCUMENT IMAGE REGISTRATION FOR IMPOSED LAYER EXTRACTION

Directory of Open Access Journals (Sweden)

Surabhi Narayan

2017-02-01

Full Text Available Extraction of filled-in information from document images in the presence of template poses challenges due to geometrical distortion. Filled-in document image consists of null background, general information foreground and vital information imposed layer. Template document image consists of null background and general information foreground layer. In this paper a novel document image registration technique has been proposed to extract imposed layer from input document image. A convex polygon is constructed around the content of the input and the template image using convex hull. The vertices of the convex polygons of input and template are paired based on minimum Euclidean distance. Each vertex of the input convex polygon is subjected to transformation for the permutable combinations of rotation and scaling. Translation is handled by tight crop. For every transformation of the input vertices, Minimum Hausdorff distance (MHD is computed. Minimum Hausdorff distance identifies the rotation and scaling values by which the input image should be transformed to align it to the template. Since transformation is an estimation process, the components in the input image do not overlay exactly on the components in the template, therefore connected component technique is applied to extract contour boxes at word level to identify partially overlapping components. Geometrical features such as density, area and degree of overlapping are extracted and compared between partially overlapping components to identify and eliminate components common to input image and template image. The residue constitutes imposed layer. Experimental results indicate the efficacy of the proposed model with computational complexity. Experiment has been conducted on variety of filled-in forms, applications and bank cheques. Data sets have been generated as test sets for comparative analysis.

Economic Impact of Imposing Excise Tax on Plastic Bottles of Drinks

Directory of Open Access Journals (Sweden)

Eugenia Mardanugraha

2018-03-01

Full Text Available This research simulates the effect of imposing excise tax on plastic container of drinks towards economic performance of beverage industry in Indonesia and governmentâ˘A ´Zs tax revenue. The results showed that by imposing excise tax on plastic cups and plastic bottles the government would lose tax revenue from value added tax (PPN and corporate income tax (PPh badan more than they gain additional revenue from excise tax. Hence, imposing excise tax on drink containers should serve a clear purpose and an undeniable reason. This paper recommends the government to develop proper excise infrastructure to extend the goods or services to be taxed. This paper also recommends the required stages for extending the excise tax.

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.

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%

catena-Poly[[aquabis[N-(pyridin-3-ylisonicotinamide-κN1]copper(II]-μ-fumarato-κ2O1:O4

Directory of Open Access Journals (Sweden)

Sultan H. Qiblawi

2012-12-01

Full Text Available In the title compound, [Cu(C4H2O4(C11H9N3O2(H2O]n, CuII ions on crystallographic twofold rotation axes are coordinated in a square pyramidal environment by two trans O atoms belonging to two monodentate fumarate anions, two trans isonicotinamide pyridyl N-donor atoms from monodentate, pendant 3-pyridylisonicotinamide (3-pina ligands, and one apical aqua ligand, also sited on the crystallographic twofold rotation axis. The exobidentate fumarate ligands form [Cu(fumarate(3-pina2(H2O]n coordination polymer chains that are arranged parallel to [001]. In the crystal, these polymeric chains are anchored into supramolecular layers parallel to (100 by O—H...O hydrogen bonds between aqua ligands and unligating fumarate O atoms, and N—H...O(=C hydrogen bonds between 3-pina ligands. In turn, the layers aggregate by weak C—H...N and C—H...O hydrogen bonds, affording a three-dimensional network.

catena-Poly[zinc-tris(μ-dimethylcarbamato-κ2O:O′-zinc-μ-(2-phenylbenzimidazolido-κ2N:N′

Directory of Open Access Journals (Sweden)

Mark A. Rodriguez

2012-01-01

Full Text Available The crystal structure of the title compound, [Zn2(C13H9N2(C3H6NO23]n, displays a long chiral chain. This is composed of zinc-dimer clusters capped by dimethylcarbamate ligands, which lie on crystallographic twofold rotation axes and are polymerically linked in one dimension by 2-phenylbenzimidadole (2–PBImi organic ligands. The two Zn2+ ions defining the dimetal cluster are crystallographically independent, but display very similar coordination modes and tetrahedral geometry. As such, each Zn2+ ion is coordinated on one side by the N-donor imidazole linker, while the other three available coordination sites are fully occupied by the O atoms from the capping dimethylcarbamates. The chirality of the chain extends along the c axis, generating a rather long 52.470 (11 Å cell axis. Interestingly, the chiral material crystallizes from completely achiral precursors. A twofold axis and 31 screw axis serve to generate the long asymmetric unit.

Imposed currents in galvanic cells

International Nuclear Information System (INIS)

Biesheuvel, P.M.; Soestbergen, M. van; Bazant, M.Z.

2009-01-01

We analyze the steady-state behavior of a general mathematical model for reversible galvanic cells, such as redox flow cells, reversible solid oxide fuel cells, and rechargeable batteries. We consider not only operation in the galvanic discharging mode, spontaneously generating a positive current against an external load, but also operation in two modes which require a net input of electrical energy: (i) the electrolytic charging mode, where a negative current is imposed to generate a voltage exceeding the open-circuit voltage, and (ii) the 'super-galvanic' discharging mode, where a positive current exceeding the short-circuit current is imposed to generate a negative voltage. Analysis of the various (dis-)charging modes of galvanic cells is important to predict the efficiency of electrical to chemical energy conversion and to provide sensitive tests for experimental validation of fuel cell models. In the model, we consider effects of diffuse charge on electrochemical charge-transfer rates by combining a generalized Frumkin-Butler-Volmer equation for reaction kinetics across the compact Stern layer with the full Poisson-Nernst-Planck transport theory, without assuming local electroneutrality. Since this approach is rare in the literature, we provide a brief historical review. To illustrate the general theory, we present results for a monovalent binary electrolyte, consisting of cations, which react at the electrodes, and non-reactive anions, which are either fixed in space (as in a solid electrolyte) or are mobile (as in a liquid electrolyte). The full model is solved numerically and compared to analytical results in the limit of thin diffuse layers, relative to the membrane thickness. The spatial profiles of the ion concentrations and electrostatic potential reveal a complex dependence on the kinetic parameters and the imposed current, in which the diffuse charge at each electrode and the total membrane charge can have either sign, contrary perhaps to intuition

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.

7-Isopropylidene-N2,N3,N5,N6-tetramethoxy-N2,N3,N5,N6-tetramethylbicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxamide

Directory of Open Access Journals (Sweden)

Benjamin Sahlmann

2014-04-01

Full Text Available Although the molecular structure of the title compound, C22H32N4O8, displays a twofold symmetry of the molecule including the methoxy and methyl substituents, no crystallographic twofold symmetry is observed in the X-ray structure analysis. The carbonyl O atoms alternately point to different sides of the plane defined by the carbonyl C atoms. Two methoxy groups are oriented inside the molecules cavity. The H atoms of two methyl groups are disordered over two orientations and were refined using a split model.

42 CFR 422.758 - Collection of civil money penalties imposed by CMS.

Science.gov (United States)

2010-10-01

... 42 Public Health 3 2010-10-01 2010-10-01 false Collection of civil money penalties imposed by CMS... § 422.758 Collection of civil money penalties imposed by CMS. (a) When an MA organization does not request a hearing, CMS initiates collection of the civil money penalty following the expiration of the...

Arc Motion in an Obliquely Imposed Alternating Magnetic Field

International Nuclear Information System (INIS)

Akiho, R; Takeda, K; Sugimoto, M

2012-01-01

The arc motion is theoretically investigated under an alternating magnetic field imposed obliquely to the arc. The arc is known to oscillate on a 2-D plane when the alternating magnetic field is imposed perpendicularly to the arc. If the alternating magnetic field is imposed obliquely to the arc, then it is expected that the arc oscillates not on the 2-D plane but in a 3-D space. For this study, 3-D simulation was performed on the motion of the plasma gas under an alternating magnetic field crossing obliquely to the arc. It was also assumed that a stream line of the plasma gas represented the arc profile. The momentum equation for the plasma gas was solved together with the continuity equation. Governing parameters for the gas motion are θ (crossing angle), v 0 (initial velocity of the plasma gas), and λ. Parameter λ is defined as λ = (I a B 0 )/Q 0 . Numerical results are reported under different operating conditions such as magnetic flux densities and the angles between the arc and the magnetic flux. If the crossing angle is larger than 4/π, the arc might be extinguished because of the drastic increase of the arc length.

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.

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.

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.

42 CFR 423.758 - Collection of civil money penalties imposed by CMS.

Science.gov (United States)

2010-10-01

... 42 Public Health 3 2010-10-01 2010-10-01 false Collection of civil money penalties imposed by CMS... Intermediate Sanctions § 423.758 Collection of civil money penalties imposed by CMS. (a) When a Part D plan sponsor does not request a hearing CMS initiates collection of the civil money penalty following the...

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.

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

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.

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.)

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.).

Influences of crystallographic orientations on deformation mechanism and grain refinement of Al single crystals subjected to one-pass equal-channel angular pressing

International Nuclear Information System (INIS)

Han, W.Z.; Zhang, Z.F.; Wu, S.D.; Li, S.X.

2007-01-01

The influences of crystallographic orientations on the evolution of dislocation structures and the refinement process of sub-grains in Al single crystals processed by one-pass equal-channel angular pressing (ECAP) were systematically investigated by means of scanning electron microscopy, electron backscatter diffraction and transmission electron microscopy. Three single crystals with different orientations, denoted as crystal I, crystal II and crystal III, were specially designed according to the shape of the ECAP die. For crystal I, its insert direction is parallel to [1 1 0] and its extrusion direction is parallel to [1-bar11]. For crystal II, the (1-bar11) plane is located parallel to the intersection plane of the ECAP die, and the [1 1 0] direction is along the general shear direction on the intersection plane. For crystal III, the (1-bar11) plane is laid on the plane perpendicular to the intersection of the ECAP die, and the [1 1 0] direction is vertical to the general shear direction. For crystal I, abundant cell block structures with multi-slip characters were formed, and they should be induced by four symmetric slip systems, while for crystal II, there are two sets of sub-grain structures with higher misorientation, making an angle of ∼70 deg., which can be attributed to the interactions of the two asymmetric primary slip planes, whereas for crystal III, only one set of ribbon structures was parallel to the traces of (1-bar11) with the lowest misorientation angle among the three single crystals, which should result from the homogeneous slip on the primary slip plane. The different microstructural features of the three single crystals provide clear experimental evidence that the microstructures and misorientation evolution are strongly affected by the crystallographic orientation or by the interaction between shear deformation imposed by the ECAP die and the intrinsic slip deformation of the single crystals. Based on the experimental results and the

Synthesis and characterization of monomeric manganese(II) and ...

African Journals Online (AJOL)

The geometry at the manganese center is seven-coordinate, and is best described as a capped trigonal pyramid with the water molecule forming the cap and the six nitrogen atoms of the tpen ligand occupying the pyramidal sites. The manganese atom and the water molecule lie on a crystallographic twofold axis.

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.

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.

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

A method of simultaneous no-screen X-ray film taking with direct twofold magnification of hands and feet

International Nuclear Information System (INIS)

Zajgner, J.; Szymanska-Prach, H.

1978-01-01

The authors propose an original method of X-ray examination of hands and feet which makes possible simultaneous radiography without screen and direct twofold magnified film taking. The method is not connected with the necessity of exposing the patient to an additional dose of X-rays. It has been tried in 20 patients with suspected rheumatoid arthritis. It requires an X-ray tube with 0.3 x 0.3 mm microfocus. (author)

42 CFR 423.756 - Procedures for imposing intermediate sanctions and civil money penalties.

Science.gov (United States)

2010-10-01

... BENEFIT Intermediate Sanctions § 423.756 Procedures for imposing intermediate sanctions and civil money... civil money penalties. 423.756 Section 423.756 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES... sanctions have been imposed, CMS may require a Part D plan sponsor to market or to accept enrollments or...

Militarised violence in the service of state-imposed emergencies over Palestine and Kenya

Directory of Open Access Journals (Sweden)

Annie Pfingst

2015-02-01

Full Text Available States of Emergency are declared against the disorder-ing of state sovereign power by acts of resistance, rebellion and revolt and are characterised by the technologies of control, containment and punishment. Through spatial, archival and visual encounters with emergency landscapes and the geographies of resistance, the essay considers the historic and contemporary operations, provisions, regulations and practices authorised under state-imposed emergencies. It does so in order firstly, to bring attention to the practices authorised through state-imposed emergencies and the currency and saliency of their ongoing effects, and secondly to re-frame the militarised violence of settlement/occupation as an integral part of state-imposed emergencies in which all that is necessary will be done to protect the sovereign state from the resistance of the colonised/occupied and to effect a return to ‘order’.     Through encounters with the archival record, and the architectures, remnants and territorial arrangements found in post-colonial Kenya and across the multiple geographies of Palestine, the essay draws out seven clusters of state imposed emergency practices and effects. The work grapples with a number of questions: what is it that a declared state of emergency performs for the state? Does a state of emergency enable particular forms of militarised violence? Are there common practices to be found across different modes of state-imposed emergencies? What is the genealogy to the states of emergency across Palestine and Kenya? Does our excavation of the practices of state-imposed emergency shed light on the ways we apprehend state violence in colonial, post-colonial and neo-colonial geographies?

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

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.

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

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.

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.

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.

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

T4 fibrations over Calabi–Yau two-folds and non-Kähler manifolds in string theory

Directory of Open Access Journals (Sweden)

Hai Lin

2016-08-01

Full Text Available We construct a geometric model of eight-dimensional manifolds and realize them in the context of type II string theory. These eight-manifolds are constructed by non-trivial T4 fibrations over Calabi–Yau two-folds. These give rise to eight-dimensional non-Kähler Hermitian manifolds with SU(4 structure. The eight-manifold is also a circle fibration over a seven-dimensional G2 manifold with skew torsion. The eight-manifolds of this type appear as internal manifolds with SU(4 structure in type IIB string theory with F3 and F7 fluxes. These manifolds have generalized calibrated cycles in the presence of fluxes.

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.

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

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.

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.)

Unprecedented twofold intramolecular hydroamination in diam(m)ine-dicarboxylatodichloridoplatinum(IV) complexes - ethane-1,2-diamine vs. ammine ligands.

Science.gov (United States)

Reithofer, Michael R; Galanski, Markus; Arion, Vladimir B; Keppler, Bernhard K

2008-03-07

Reaction of (OC-6-13)-bis(2Z-3-carboxyacrylato)dichlorido(ethane-1,2-diamine)platinum(IV) and (OC-6-13)-diamminebis(2Z-3-carboxyacrylato)dichloridoplatinum(IV) with propylamine in the presence of 1,1'-carbonyl diimidazole afforded not the expected amides; instead, beside amide formation, a twofold intramolecular attack of the am(m)ine ligand at the C[double bond, length as m-dash]C bonds was observed involving either both (ethane-1,2-diamine) or only one (ammine) coordinated nitrogen atom(s).

42 CFR 423.760 - Determinations regarding the amount of civil money penalties and assessment imposed by CMS.

Science.gov (United States)

2010-10-01

... penalties and assessment imposed by CMS. 423.760 Section 423.760 Public Health CENTERS FOR MEDICARE... penalties and assessment imposed by CMS. (a) Determining the appropriate amount of any penalty. In determining the amount of penalty imposed under 423.752(c)(1), CMS will consider as appropriate: (1) The...

Alignment to natural and imposed mismatches between the senses

NARCIS (Netherlands)

van der Kooij, K.; Brenner, E.; van Beers, R.J.; Schot, W.D.; Smeets, J.B.J.

2013-01-01

Does the nervous system continuously realign the senses so that objects are seen and felt in the same place? Conflicting answers to this question have been given. Research imposing a sensory mismatch has provided evidence that the nervous system realigns the senses to reduce the mismatch. Other

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

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.

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%

42 CFR 422.760 - Determinations regarding the amount of civil money penalties and assessment imposed by CMS.

Science.gov (United States)

2010-10-01

... penalties and assessment imposed by CMS. 422.760 Section 422.760 Public Health CENTERS FOR MEDICARE... assessment imposed by CMS. (a) Determining the appropriate amount of any penalty. In determining the amount of penalty imposed under 422.752(c)(1), CMS will consider as appropriate: (1) The nature of the...

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

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

Constraints on effective interactions imposed by antisymmetry and charge independence

Energy Technology Data Exchange (ETDEWEB)

Stringari, S [Trento Univ. (Italy). Dipartimento di Matematica e Fisica; Brink, D M [Oxford Univ. (UK). Dept. of Theoretical Physics

1978-07-24

Restrictions on the form of the energy functional following antisymmetry and charge independence have been investigated for a Hartree-Fock theory based on effective interactions. These restrictions impose severe constraints on density dependent effective interactions.

Group theoretical classification of broken symmetry states of the two-fold degenerate Hubbard model on a triangular lattice

International Nuclear Information System (INIS)

Masago, Akira; Suzuki, Naoshi

2001-01-01

By a group theoretical procedure we derive the possible spontaneously broken-symmetry states for the two-fold degenerate Hubbard model on a two-dimensional triangular lattice. For ordering wave vectors corresponding to the points Γ and K in the first BZ we find 22 states which include 16 collinear and six non-collinear states. The collinear states include the usual SDW and CDW states which appear also in the single-band Hubbard model. The non-collinear states include exotic ordering states of orbitals and spins as well as the triangular arrangement of spins

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

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)

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.

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

Effects of imposed monitoring and blunting strategies on emotional reactivity

NARCIS (Netherlands)

Muris, Peter; Jong, de Peter; Merckelbach, Harald; van Zuuren, Florence J.

1994-01-01

The present study examined the effects of imposed monitoring and blunting coping strategies on emotional reactivity in 40 subjects who prepared themselves for upcoming neutral and aversive slides. Besides subjective indices, electrodermal measures and eye blink startle responses were used to

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

Distortions Imposed By Inflation on Historical-Cost Depreciation

OpenAIRE

Bravo-Ureta, Boris E.

1983-01-01

The use of historical-cost depreciation in periods of persistent inflation decreases the present value of depreciation deductions, thus understating the true economic cost of capital and increasing the real after-tax rate of return required by potential investors. Efforts to correct these problems by adopting depreciation methods that allow for artificially short recovery periods or accelerated rates do not provide an adequate solution. Distortions imposed by inflation on historical-cost depr...

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.

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.

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.

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

Tributes imposed on tourists as a new-old source of local governments income

Directory of Open Access Journals (Sweden)

Marcin BURZEC

2014-12-01

Full Text Available The growth in a number of tourists and, consequently, a larger income obtained from tourism by the state led to the situation when the previously marginalized tributes imposed on tourists by local governments have assumed greater significance. Additional revenues to local units’ budgets, gained from the above-mentioned tributes, are often allotted for better infrastructure and tourist promotion, thereby contributing to the increased tourist competitiveness. The present paper discusses the construction of levies imposed on tourists by local governments in various European states. Besides, the issues of how local governments can influence the construction of the tax within the frames of the granted tax autonomy are examined. Due to the fact that in many European countries burdens imposed on tourists by local units can be called taxes, fees or other levies, the term „tribute”, as a broader one including all statutory charges, is intentionally used in the present paper.

INVESTIGATION OF MATERIAL RESISTANCE TO PLASTIC DEFORMATION AT PROCESSING METALS BY PRESSURE WITH IMPOSING ULTRASONIC OSCILLATIONS

Directory of Open Access Journals (Sweden)

V. V. Klubovich

2007-01-01

Full Text Available The paper contains substantiation for application of experimental technique in order to investigate material resistance to plastic deformation at processing metals by pressure with imposing ultrasonic oscillations while proceeding from laws of similarity. It is shown that at modeling any metal processing by pressure with imposing ultrasonic oscillations it is possible to consider that actual elastic and plastic metal properties remain constant during processing under ultrasound action. The second aspect that requires a special attention at modeling is pulse or vibration-shock deformation at processing metals by pressure with imposing ultrasonic oscillations.

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.

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

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

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

Identification during imposed change: the roles of personal values, type of change, and anxiety.

Science.gov (United States)

Sverdlik, Noga; Oreg, Shaul

2015-06-01

Using a person-situation perspective, we explain what happens to individuals' identification with a collective in the context of a change. We propose that given the anxiety that often emerges during change, individuals' personal values (conservation and openness to change) interact with type of change (imposed vs. voluntary) in predicting identification following change. In a pilot, longitudinal field study (N = 61, 67% female) of an imposed university campus relocation, we measured employees' values and identification with the university before and several months after the relocation. In two lab experiments (Study 1: N = 104, 91.3% female; Study 2: N = 113, 75.2% female), we manipulated a change to be either imposed or voluntary and compared the relationships between values and identification across types of change. In Study 2, we also measured anxiety from the change. When change was imposed (all three studies), but not when voluntary (Studies 1 and 2), individuals' conservation was positively, and openness negatively, related to individuals' post-change identification. The effects emerged only for individuals who experienced change-related anxiety (Study 2). Our findings demonstrate that individuals' identification with a changing collective depends on the amount of anxiety change elicits and on the particular combination of their values and type of change. © 2014 Wiley Periodicals, Inc.

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.

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.

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.

2,3-Bis(2-chlorobenzylnaphthalene-1,4-dione

Directory of Open Access Journals (Sweden)

Seik Weng Ng

2008-03-01

Full Text Available The title disubstituted naphthalene-1,4-dione, C24H16Cl2O2, has the two chlorobenzyl substituents related by a non-crystallographic twofold rotation axis, generating a chiral conformation; both enantiomers are present. The two chlorobenzene rings are nearly perpendicular to the fused ring system, making angles of 88.8 (1 and 77.5 (1° with it.

1,1′-Bicyclohexyl-1,1′-diyl 2,2′-bipyridine-3,3′-dicarboxylate

Directory of Open Access Journals (Sweden)

Hoong-Kun Fun

2012-06-01

Full Text Available The title compound, C24H26N2O4, lies about a crystallographic twofold rotation axis. The cyclohexane rings adopts a chair conformation. The two pyridine rings form a dihedral angle of 41.02 (4°. In the crystal, molecules are linked via C—H...O and C—H...N hydrogen bonds into a layer parallel to the bc plane.

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.

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.)

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.

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.

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

36 CFR 1280.34 - What are the types of corrective action NARA imposes for prohibited behavior?

Science.gov (United States)

2010-07-01

... 36 Parks, Forests, and Public Property 3 2010-07-01 2010-07-01 false What are the types of corrective action NARA imposes for prohibited behavior? 1280.34 Section 1280.34 Parks, Forests, and Public... corrective action NARA imposes for prohibited behavior? (a) Individuals who violate the provisions of this...

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.

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.

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

Cracking in reinforced concrete structures due to imposed deformations

Energy Technology Data Exchange (ETDEWEB)

Nagy, A.

1997-04-01

This thesis is concerned with modeling of the cracking process in reinforced concrete due to imposed deformations. Cracking is investigated both at early ages, during hydration, and at mature age when the final properties of the concrete are reached. One of the most important material characteristics of the concrete at early ages, the Young`s modulus is determined by means of a dynamic method called the resonance frequency method. 40 refs

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...

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

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.

Complex Structure of the Four-Dimensional Kerr Geometry: Stringy System, Kerr Theorem, and Calabi-Yau Twofold

Directory of Open Access Journals (Sweden)

Alexander Burinskii

2013-01-01

Full Text Available The 4D Kerr geometry displays many wonderful relations with quantum world and, in particular, with superstring theory. The lightlike structure of fields near the Kerr singular ring is similar to the structure of Sen solution for a closed heterotic string. Another string, open and complex, appears in the complex representation of the Kerr geometry initiated by Newman. Combination of these strings forms a membrane source of the Kerr geometry which is parallel to the structure of M-theory. In this paper we give one more evidence of this relationship, emergence of the Calabi-Yau twofold (K3 surface in twistorial structure of the Kerr geometry as a consequence of the Kerr theorem. Finally, we indicate that the Kerr stringy system may correspond to a complex embedding of the critical N = 2 superstring.

Imposing limits on autonomous systems.

Science.gov (United States)

Hancock, P A

2017-02-01

Our present era is witnessing the genesis of a sea-change in the way that advanced technologies operate. Amongst this burgeoning wave of untrammelled automation there is now beginning to arise a cadre of ever-more independent, autonomous systems. The degree of interaction between these latter systems with any form of human controller is becoming progressively more diminished and remote; and this perhaps necessarily so. Here, I advocate for human-centred and human favouring constraints to be designed, programmed, promulgated and imposed upon these nascent forms of independent entity. I am not sanguine about the collective response of modern society to this call. Nevertheless, the warning must be voiced and the issue debated, especially among those who most look to mediate between people and technology. Practitioner Summary: Practitioners are witnessing the penetration of progressively more independent technical orthotics into virtually all systems' operations. This work enjoins them to advocate for sentient, rational and mindful human-centred approaches towards such innovations. Practitioners need to place user-centred concerns above either the technical or the financial imperatives which motivate this line of progress.

28 CFR 522.13 - Relationship between existing civil contempt commitment orders and new criminal sentences imposed...

Science.gov (United States)

2010-07-01

... contempt commitment orders and new criminal sentences imposed under the U.S. or D.C. Code. 522.13 Section..., CLASSIFICATION, AND TRANSFER ADMISSION TO INSTITUTION Civil Contempt of Court Commitments § 522.13 Relationship between existing civil contempt commitment orders and new criminal sentences imposed under the U.S. or D.C...

Pure culture response of ectomycorrhizal fungi to imposed water stress

Science.gov (United States)

Mark D. Coleman; Caroline S. Bledsoe; William Lopushinsky

1989-01-01

The ability of ectomycorrhizal fungal isolates to tolerate imposed water stress in pure culture was examined in 55 isolates of 18 species. Water potential treatments, adjusted with polyethylene glycol, were applied to Petri dish units. These units allowed colony diameter measurements of fungi grown on liquid media. Delayed growth initiation and inhibition of growth...

Self-imposed length limits in recreational fisheries

Science.gov (United States)

Chizinski, Christopher J.; Martin, Dustin R.; Hurley, Keith L.; Pope, Kevin L.

2014-01-01

A primary motivating factor on the decision to harvest a fish among consumptive-orientated anglers is the size of the fish. There is likely a cost-benefit trade-off for harvest of individual fish that is size and species dependent, which should produce a logistic-type response of fish fate (release or harvest) as a function of fish size and species. We define the self-imposed length limit as the length at which a captured fish had a 50% probability of being harvested, which was selected because it marks the length of the fish where the probability of harvest becomes greater than the probability of release. We assessed the influences of fish size, catch per unit effort, size distribution of caught fish, and creel limit on the self-imposed length limits for bluegill Lepomis macrochirus, channel catfish Ictalurus punctatus, black crappie Pomoxis nigromaculatus and white crappie Pomoxis annularis combined, white bass Morone chrysops, and yellow perch Perca flavescens at six lakes in Nebraska, USA. As we predicted, the probability of harvest increased with increasing size for all species harvested, which supported the concept of a size-dependent trade-off in costs and benefits of harvesting individual fish. It was also clear that probability of harvest was not simply defined by fish length, but rather was likely influenced to various degrees by interactions between species, catch rate, size distribution, creel-limit regulation and fish size. A greater understanding of harvest decisions within the context of perceived likelihood that a creel limit will be realized by a given angler party, which is a function of fish availability, harvest regulation and angler skill and orientation, is needed to predict the influence that anglers have on fish communities and to allow managers to sustainable manage exploited fish populations in recreational fisheries.

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...

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

25 CFR 170.916 - May tribes impose taxes or fees on those performing IRR Program services?

Science.gov (United States)

2010-04-01

... Indian Preference § 170.916 May tribes impose taxes or fees on those performing IRR Program services? Yes... 25 Indians 1 2010-04-01 2010-04-01 false May tribes impose taxes or fees on those performing IRR Program services? 170.916 Section 170.916 Indians BUREAU OF INDIAN AFFAIRS, DEPARTMENT OF THE INTERIOR...

Self-interest without selfishness: the hedonic benefit of imposed self-interest.

Science.gov (United States)

Berman, Jonathan Z; Small, Deborah A

2012-10-01

Despite commonsense appeal, the link between self-interest and happiness remains elusive. One reason why individuals may not feel satisfied with self-interest is that they feel uneasy about sacrificing the needs of others for their own gain. We propose that externally imposing self-interest allows individuals to enjoy self-benefiting outcomes that are untainted by self-reproach for failing to help others. Study 1 demonstrated that an imposed self-interested option (a reward) leads to greater happiness than does choosing between a self-interested option and a prosocial option (a charity donation). Study 2 demonstrated that this effect is not driven by choice in general; rather, it is the specific trade-off between benefiting the self and benefiting others that inhibits happiness gained from self-interest. We theorize that the agency inherent in choice reduces the hedonic value of self-interest. Results of Study 3 find support for this mechanism.

24 CFR 266.120 - Actions for which sanctions may be imposed.

Science.gov (United States)

2010-04-01

... AUTHORITIES HOUSING FINANCE AGENCY RISK-SHARING PROGRAM FOR INSURED AFFORDABLE MULTIFAMILY PROJECT LOANS Housing Finance Agency Requirements § 266.120 Actions for which sanctions may be imposed. Results of... provisions with respect to individual projects; (12) Maintain a default ratio acceptable to HUD relative to...

Is imposing risk awareness cultural imperialism?

Science.gov (United States)

Førde, O H

1998-11-01

Epidemiology is the main supplier of "bases of action" for preventive medicine and health promotion. Epidemiology and epidemiologists therefore have a responsibility not only for the quality and soundness of the risk estimates they deliver and for the way they are interpreted and used, but also for their consequences. In the industrialised world, the value of, and fascination with health is greater than ever, and the revelation from epidemiological research of new hazards and risks, conveyed to the public by the media, has become almost an every-day phenomenon. This "risk epidemic" in the modern media is paralleled in professional medical journals. It is in general endorsed by health promoters as a necessary foundation for increased health awareness and a desirable impetus for people to take responsibility for their own health through behavioural changes. Epidemiologists and health promoters, however, have in general not taken the possible side effects of increased risk awareness seriously enough. By increasing anxiety regarding disease, accidents and other adverse events, the risk epidemic enhances both health care dependence and health care consumption. More profoundly, and perhaps even more seriously, it changes the way people think about health, disease and death--and ultimately and at least potentially, their perspective on life more generally. The message from the odds ratios from epidemiological research advocates a rationalistic, individualistic, prospective life perspective where maximising control and minimising uncertainty is seen as a superior goal. The inconsistency between applying an expanded health concept, comprising elements of coping, self-realisation and psycho-physical functioning, and imposing intolerance to risk and uncertainty, is regularly overlooked. Acceptance and tolerance of risk and uncertainty, which are inherent elements of human life, is a prerequisite for coping and self-realisation. A further shift away from traditional working

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.

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

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.

Bis[(cyanido-κCbis(1,10-phenanthroline-κ2N,N′copper(II] pentakis(cyanido-κCnitrosoferrate(II dimethylformamide monosolvate

Directory of Open Access Journals (Sweden)

Olesia V. Kozachuk

2012-09-01

Full Text Available The title compound, [Cu(CN(C12H8N22]2[Fe(CN5(NO]·C3H7NO, is formed of discrete [Cu(phen2CN]+ cations (phen is 1,10-phenanthroline, nitroprusside [Fe(CN5(NO]2− anions and dimethylformamide (DMF molecules of crystallization. The metal atom has a distorted trigonal–bipyramidal coordination environment, defined by four N atoms of two phen molecules and a C atom of the cyanide group (in the equatorial position. The [Fe(CN5(NO]2− anion was found to be disordered about (but not on a crystallographic twofold rotation axis. Geometries were restrained to ideal values. The dimethylformamide solvent molecule was found to be disordered about a crystallographic inversion centre.

Triclinic form of 1,2,4,5-tetracyclohexylbenzene

Directory of Open Access Journals (Sweden)

Mark J. Fink

2008-02-01

Full Text Available The molecule of the title compound, C30H46, has a crystallographically imposed inversion center and the cyclohexyl groups are oriented with their methine H atoms pointing towards one another (H...H = 2.04 Å.

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)

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

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.

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

Arthropod Borne Diseases in Imposed War during 1980-88

Directory of Open Access Journals (Sweden)

M Khoobdel

2008-06-01

Full Text Available Background: Personnel of military forces have close contact with natural habitat and usually encounter with bite of arthropods and prone to be infected with arthropod borne diseases. The imposed war against Iran was one of the most important and the longest war in the Middle East and even in the world and military people faced various diseases. The aim of this study was to review prevalence of arthropod borne diseases and to collect relevant information and valuable experiences during the imposed war.Methods: The present survey is a historical research and cross-sectional study, focused on arthropod fauna, situation of different arthropod borne diseases and also the ways which military personnel used to protect themselves against them. The information was adopted from valid military health files and also interviewing people who participated in the war.Results: Scabies, cutaneous leishmaniasis, sandfly fever and pediculosis were more prevalent among other arthropod -borne diseases in Iran-Iraq war. Measures to control arthropods and diseases at wartime mainly included: scheduled spraying of pesticides, leishmanization and treatment of patients.Conclusion: Although measures used during the war to control arthropods were proper, however, due to needs and importance of military forces to new equipment and technologies, it is recommended to use deltamethrin-impreg­nated bed net, permethrin treated military uniforms and various insect repellents in future.

Arthropod Borne Diseases in Imposed War during 1980-88

Directory of Open Access Journals (Sweden)

M Khoobdel

2008-08-01

Full Text Available Background: Personnel of military forces have close contact with natural habitat and usually encounter with bite of arthropods and prone to be infected with arthropod borne diseases. The imposed war against Iran was one of the most important and the longest war in the Middle East and even in the world and military people faced various diseases. The aim of this study was to review prevalence of arthropod borne diseases and to collect relevant information and valuable experiences during the imposed war. Methods: The present survey is a historical research and cross-sectional study, focused on arthropod fauna, situation of different arthropod borne diseases and also the ways which military personnel used to protect themselves against them. The information was adopted from valid military health files and also interviewing people who participated in the war. Results: Scabies, cutaneous leishmaniasis, sandfly fever and pediculosis were more prevalent among other arthropod -borne diseases in Iran-Iraq war. Measures to control arthropods and diseases at wartime mainly included: scheduled spraying of pesticides, leishmanization and treatment of patients. Conclusion: Although measures used during the war to control arthropods were proper, however, due to needs and importance of military forces to new equipment and technologies, it is recommended to use deltamethrin-impreg­nated bed net, permethrin treated military uniforms and various insect repellents in future.

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.

Structure of a Novel N-acetyl-L-citrulline Deacetylase from Xanthomonas campestris

Energy Technology Data Exchange (ETDEWEB)

Shi,D.; Yu, X.; Roth, L.; Tuchman, M.; Allewell, N.

2007-01-01

The structure of a novel acetylcitrulline deacetylase from the plant pathogen Xanthomonas campestris has been solved by multiple-wavelength anomalous dispersion (MAD) using crystals grown from selenomethionine-substituted protein and refined at 1.75 {angstrom} resolution. The asymmetric unit of the crystal contains one monomer consisting of two domains, a catalytic domain and a dimerization domain. The catalytic domain is able to bind a single Co(II) ion at the active site with no change in confirmation. the dimerization domain forms an interface between two monomers related by a crystallographic two-fold symmetry axis. The interface is maintained by hydrophobic interactions between helices and hydrogen bonding between two {beta} strands that form a continuous {beta} sheet across the dimer interface. Because the dimers are also related by two-fold crystallographic axes, they pack together across the crystal via the dimerization domain, suggesting that higher order oligomers may form in solution. The polypeptide fold of the monomer is similar to the fold of Pseudomonas sp. carboxypeptidase G2 and Neisseria meningitidis succinyl diaminopimelate desuccinylase. Structural comparison among these enzymes allowed modeling of substrate binding and suggests a possible catalytic mechanism, in which Glu130 functions as a bifunctional general acid-base catalyst and the metal ion polarizes the carbonyl of the acetyl group.

A critical role of lateral hypothalamus in context-induced relapse to alcohol seeking after punishment-imposed abstinence.

Science.gov (United States)

Marchant, Nathan J; Rabei, Rana; Kaganovsky, Konstantin; Caprioli, Daniele; Bossert, Jennifer M; Bonci, Antonello; Shaham, Yavin

2014-05-28

In human alcoholics, abstinence is often self-imposed, despite alcohol availability, because of the negative consequences of excessive use. During abstinence, relapse is often triggered by exposure to contexts associated with alcohol use. We recently developed a rat model that captures some features of this human condition: exposure to the alcohol self-administration environment (context A), after punishment-imposed suppression of alcohol self-administration in a different environment (context B), provoked renewal of alcohol seeking in alcohol-preferring P rats. The mechanisms underlying context-induced renewal of alcohol seeking after punishment-imposed abstinence are unknown. Here, we studied the role of the lateral hypothalamus (LH) and its forebrain projections in this effect. We first determined the effect of context-induced renewal of alcohol seeking on Fos (a neuronal activity marker) expression in LH. We next determined the effect of LH reversible inactivation by GABAA + GABAB receptor agonists (muscimol + baclofen) on this effect. Finally, we determined neuronal activation in brain areas projecting to LH during context-induced renewal tests by measuring double labeling of the retrograde tracer cholera toxin subunit B (CTb; injected in LH) with Fos. Context-induced renewal of alcohol seeking after punishment-imposed abstinence was associated with increased Fos expression in LH. Additionally, renewal was blocked by muscimol + baclofen injections into LH. Finally, double-labeling analysis of CTb + Fos showed that context-induced renewal of alcohol seeking after punishment-imposed abstinence was associated with selective activation of accumbens shell neurons projecting to LH. The results demonstrate an important role of LH in renewal of alcohol seeking after punishment-imposed abstinence and suggest a role of accumbens shell projections to LH in this form of relapse. Copyright © 2014 the authors 0270-6474/14/347447-11$15.00/0.

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.

Adolescent Drug Use and the Deterrent Effect of School-Imposed Penalties

Science.gov (United States)

Waddell, G. R.

2012-01-01

Estimates of the effect of school-imposed penalties for drug use on a student's consumption of marijuana are biased if both are determined by unobservable school or individual attributes. Reverse causality is also a potential challenge to retrieving estimates of the causal relationship, as the severity of school sanctions may simply reflect the…

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

Comment on 'Calculated chiral and magneto-electric dichroic signals for copper metaborate (CuB2O4) in an applied magnetic field'

International Nuclear Information System (INIS)

Arima, T; Saito, M

2009-01-01

Contrary to a claim by Lovesey and Staub (2009 J. Phys.: Condens. Matter 21 142201), a careful treatment of symmetry shows that the application of a magnetic field along a twofold axis can induce the crystallographic chirality in a tetragonal system with the point group 4-bar2m like CuB 2 O 4 . The chirality is reversed by a 90 deg. rotation of the magnetic field around the c axis. (comment)

2,2′,5,5′-Tetrachlorobenzidine

Directory of Open Access Journals (Sweden)

Onome Ugono

2010-09-01

Full Text Available In the crystal structure of the title compound, C12H8Cl4N2, molecules lie on crystallographic twofold axes at the centre of the C—C bonds linking the benzene rings, such that the asymmetric unit consists of a half-molecule. The individual molecules participate in intermolecular N—H...N, N—H...Cl, C—H...Cl and Cl...Cl [3.4503 (3 Å] interactions.

The Seated Inactivity Trial (SIT): Physical Activity and Dietary Outcomes Associated With 8 Weeks of Imposed Sedentary Time.

Science.gov (United States)

Cull, Brooke J; Haub, Mark D; Rosenkranz, Richard R; Lawler, Thomas; Rosenkranz, Sara K

2016-03-01

Sedentary time is an independent risk factor for chronic diseases and mortality. It is unknown whether active adults alter their dietary and/or physical activity behaviors in response to imposed sedentary time, possibly modifying risk. The aim of this study was to determine whether imposed sedentary time would alter typical behaviors of active adults. Sixteen physically active, young adults were randomized to the no-intervention control (CON, n = 8) group or the sedentary-intervention (SIT, n = 8) group. SIT participants attended monitored sedentary sessions (8 wk, 10 h/wk). Assessments including diet and physical activity occurred at baseline, week 4, and week 9. There were no differences (P > .05) between CON and SIT groups for step counts or time spent in sedentary, light, moderate, or vigorous physical activity when comparing a week during imposed sedentary time (week 4) to baseline and week 9. At week 4, caloric intake was not different from baseline (P > .05) in either group. Caloric intake decreased significantly (P > .05) in SIT from baseline to week 9. Active adults did not alter physical activity or dietary behaviors during the imposed sedentary intervention. However, SIT reduced caloric intake from baseline to week 9, indicating a possible compensatory response to imposed sitting in active adults.

Comparison of Psychological and Physiological Responses to Imposed vs. Self-selected High-Intensity Interval Training.

Science.gov (United States)

Kellogg, Erin; Cantacessi, Cheyann; McNamer, Olivia; Holmes, Heather; von Bargen, Robert; Ramirez, Richard; Gallagher, Daren; Vargas, Stacy; Santia, Ben; Rodriguez, Karen; Astorino, Todd A

2018-05-08

Kellogg, E, Cantacessi, C, McNamer, O, Holmes, H, von Bargen, R, Ramirez, R, Gallagher, D, Vargas, S, Santia, B, Rodriguez, K, and Astorino, TA. Comparison of psychological and physiological responses to imposed vs. self-selected high-intensity interval training. J Strength Cond Res XX(X): 000-000, 2018-High-intensity interval training elicits similar physiological adaptations as moderate intensity continuous training (MICT). Some studies report greater enjoyment to a bout of high-intensity interval exercise (HIIE) vs. MICT, which is surprising considering that HIIE is more intense and typically imposed on the participant. This study compared physiological and perceptual responses between imposed and self-selected HIIE. Fourteen adults (age = 24 ± 3 years) unfamiliar with HIIE initially performed ramp exercise to exhaustion to measure maximal oxygen uptake (V[Combining Dot Above]O2max) followed by 2 subsequent sessions whose order was randomized. Imposed HIIE consisted of eight 60 seconds bouts at 80 percent peak power output (%PPO) separated by 60 seconds recovery at 10 %PPO. Self-selected HIIE (HIIESS) followed the same structure, but participants freely selected intensity in increments of 10 %PPO to achieve a rating of perceived exertion (RPE) ≥7. During exercise, heart rate, V[Combining Dot Above]O2, blood lactate concentration (BLa), affect (+5 to -5), and RPE were assessed. Physical Activity Enjoyment Scale was measured after exercise. Results showed higher V[Combining Dot Above]O2 (+10%, p = 0.013), BLa (p = 0.001), and RPE (p = 0.001) in HIIESS vs. HIIEIMP, and lower affect (p = 0.01), and enjoyment (87.6 ± 15.7 vs. 95.7 ± 11.7, p = 0.04). There was a significantly higher power output in self-selected vs. imposed HIIE (263.9 ± 81.4 W vs. 225.2 ± 59.6 W, p < 0.001). Data suggest that intensity mediates affective responses rather than the mode of HIIE performed by the participant.

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.)

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.

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

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.

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.

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

13 CFR 127.700 - What penalties may be imposed under this part?

Science.gov (United States)

2010-01-01

... 13 Business Credit and Assistance 1 2010-01-01 2010-01-01 false What penalties may be imposed under this part? 127.700 Section 127.700 Business Credit and Assistance SMALL BUSINESS ADMINISTRATION WOMEN-OWNED SMALL BUSINESS FEDERAL CONTRACT ASSISTANCE PROCEDURES Penalties § 127.700 What penalties may...

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.

Dress-Related Responses to the Columbine Shootings: Other-Imposed and Self-Designed.

Science.gov (United States)

Ogle, Jennifer Paff; Eckman, Molly

2002-01-01

An inductive content analysis approach was used to examine 155 dress-related newspaper articles following the Columbine High School shootings in 1999. Analysis revealed two dress-related responses: (1) other-imposed regulation to protect students and deter them from expressing hatred and (2) self-designed acts of resistance for grieving. (Contains…

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

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.

42 CFR 423.752 - Basis for imposing intermediate sanctions and civil money penalties.

Science.gov (United States)

2010-10-01

... money penalties. 423.752 Section 423.752 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES... BENEFIT Intermediate Sanctions § 423.752 Basis for imposing intermediate sanctions and civil money.... (iii) Medical social work. (iv) Administrative services. (b) Suspension of enrollment and marketing. If...

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

17 CFR 270.6c-10 - Exemption for certain open-end management investment companies to impose deferred sales loads.

Science.gov (United States)

2010-04-01

... management investment companies to impose deferred sales loads. 270.6c-10 Section 270.6c-10 Commodity and... ACT OF 1940 § 270.6c-10 Exemption for certain open-end management investment companies to impose... purposes of this section: (1) Company means a registered open-end management investment company, other than...

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.

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

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

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.

26 CFR 1.857-4 - Tax imposed by reason of the failure to meet certain source-of-income requirements.

Science.gov (United States)

2010-04-01

..., DEPARTMENT OF THE TREASURY (CONTINUED) INCOME TAX (CONTINUED) INCOME TAXES Real Estate Investment Trusts § 1.857-4 Tax imposed by reason of the failure to meet certain source-of-income requirements. Section 857... 26 Internal Revenue 9 2010-04-01 2010-04-01 false Tax imposed by reason of the failure to meet...

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)

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

Dichloridobis(4-methyl-3,5-diphenyl-1H-pyrazole-κN2copper(II

Directory of Open Access Journals (Sweden)

Moayad Hossaini Sadr

2011-12-01

Full Text Available The asymmetric unit of the title compound, [CuCl2(C16H14N22], comprises half of the complex. The CuII atom lies on a crystallographic twofold rotation axis and shows a significantly distorted tetrahedral coordination geometry. The dihedral angle between the phenyl rings is 74.3 (2°. The crystal structure is stabilized by intermolecular π–π interactions [centroid–centroid distances = 3.635 (2–3.803 (3 Å].

Dimethyl 5,5′-methylenebis(2-hydroxybenzoate

Directory of Open Access Journals (Sweden)

Artur M. S. Silva

2012-05-01

Full Text Available In the title compound, C17H16O6, the two methyl salicylate moieties are related by crystallographic twofold rotational symmetry with the two benzene rings close to being perpendicular [inter-ring dihedral angle = 86.6 (8°]. Intramolecular phenolic O—H...O hydrogen bonds with carboxyl O-atom acceptors are present, with these groups also involved in centrosymmetric cyclic intermolecular O—H...O hydrogen-bonding associations [graph set R22(4], giving infinite chains extending across (101.

Conservation Process Model (cpm): a Twofold Scientific Research Scope in the Information Modelling for Cultural Heritage

Science.gov (United States)

Fiorani, D.; Acierno, M.

2017-05-01

The aim of the present research is to develop an instrument able to adequately support the conservation process by means of a twofold approach, based on both BIM environment and ontology formalisation. Although BIM has been successfully experimented within AEC (Architecture Engineering Construction) field, it has showed many drawbacks for architectural heritage. To cope with unicity and more generally complexity of ancient buildings, applications so far developed have shown to poorly adapt BIM to conservation design with unsatisfactory results (Dore, Murphy 2013; Carrara 2014). In order to combine achievements reached within AEC through BIM environment (design control and management) with an appropriate, semantically enriched and flexible The presented model has at its core a knowledge base developed through information ontologies and oriented around the formalization and computability of all the knowledge necessary for the full comprehension of the object of architectural heritage an its conservation. Such a knowledge representation is worked out upon conceptual categories defined above all within architectural criticism and conservation scope. The present paper aims at further extending the scope of conceptual modelling within cultural heritage conservation already formalized by the model. A special focus is directed on decay analysis and surfaces conservation project.

An unprecedented two-fold nested super-polyrotaxane: sulfate-directed hierarchical polythreading assembly of uranyl polyrotaxane moieties

Energy Technology Data Exchange (ETDEWEB)

Mei, Lei; Wu, Qun-yan; Yuan, Li-yong; Wang, Lin; An, Shu-wen; Xie, Zhen-ni; Hu, Kong-qiu; Shi, Wei-qun [Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing (China); Chai, Zhi-fang [Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing (China); School of Radiological and Interdisciplinary Sciences and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, Suzhou (China); Burns, Peter C. [Department of Chemistry and Biochemistry, University of Notre Dame, IN (United States)

2016-08-01

The hierarchical assembly of well-organized submoieties could lead to more complicated superstructures with intriguing properties. We describe herein an unprecedented polyrotaxane polythreading framework containing a two-fold nested super-polyrotaxane substructure, which was synthesized through a uranyl-directed hierarchical polythreading assembly of one-dimensional polyrotaxane chains and two-dimensional polyrotaxane networks. This special assembly mode actually affords a new way of supramolecular chemistry instead of covalently linked bulky stoppers to construct stable interlocked rotaxane moieties. An investigation of the synthesis condition shows that sulfate can assume a vital role in mediating the formation of different uranyl species, especially the unique trinuclear uranyl moiety [(UO{sub 2}){sub 3}O(OH){sub 2}]{sup 2+}, involving a notable bent [O=U=O] bond with a bond angle of 172.0(9) . Detailed analysis of the coordination features, the thermal stability as well as a fluorescence, and electrochemical characterization demonstrate that the uniqueness of this super-polyrotaxane structure is mainly closely related to the trinuclear uranyl moiety, which is confirmed by quantum chemical calculations. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

42 CFR 422.756 - Procedures for imposing intermediate sanctions and civil money penalties.

Science.gov (United States)

2010-10-01

... civil money penalties. 422.756 Section 422.756 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES... Sanctions § 422.756 Procedures for imposing intermediate sanctions and civil money penalties. (a) Notice of... money penalties—(1) CMS notice to OIG. If CMS determines that an MA organization has failed to comply...

Age and sex differences in steadiness of elbow flexor muscles with imposed cognitive demand

Science.gov (United States)

Pereira, Hugo M.; Spears, Vincent C.; Schlinder-Delap, Bonnie; Yoon, Tejin; Nielson, Kristy A.; Hunter, Sandra K.

2015-01-01

Purpose These studies determined (1) age and sex-related differences in steadiness of isometric contractions when high cognitive demand was imposed across a range of forces with the elbow flexor muscles (study 1) and, (2) sex differences in steadiness among older adults when low cognitive demand was imposed (study 2). Methods 36 young adults (18–25 years; 18 women) and 30 older adults (60–82 years; 17 women) performed isometric contractions at 5%, 30% and 40% of maximum voluntary contraction (MVC). Study 1 involved a high-cognitive demand session (serial subtractions by 13 during the contraction) and a control session (no mental math). Study 2 (older adults only) involved a low-cognitive demand session (subtracting by 1s). Results Older individuals exhibited greater increases in force fluctuations (coefficient of variation of force, CV) with high cognitive demand than young adults, with the largest age difference at 5% MVC (P = 0.01). Older adults had greater agonist EMG activity with high-cognitive demand and women had greater coactivation than men (Pdemand for the older women but not for the older men (P = 0.03). Conclusion Older adults had reduced steadiness and increased muscle activation when high cognitive demand was imposed while low cognitive demand induced increased force fluctuations in older women but not older men. These findings have implications for daily and work-related tasks that involve cognitive demand performed simultaneously during submaximal isometric contractions in an aging workforce. PMID:25633070

Body size, swimming speed, or thermal sensitivity? Predator-imposed selection on amphibian larvae.

Science.gov (United States)

Gvoždík, Lumír; Smolinský, Radovan

2015-11-02

Many animals rely on their escape performance during predator encounters. Because of its dependence on body size and temperature, escape velocity is fully characterized by three measures, absolute value, size-corrected value, and its response to temperature (thermal sensitivity). The primary target of the selection imposed by predators is poorly understood. We examined predator (dragonfly larva)-imposed selection on prey (newt larvae) body size and characteristics of escape velocity using replicated and controlled predation experiments under seminatural conditions. Specifically, because these species experience a wide range of temperatures throughout their larval phases, we predict that larvae achieving high swimming velocities across temperatures will have a selective advantage over more thermally sensitive individuals. Nonzero selection differentials indicated that predators selected for prey body size and both absolute and size-corrected maximum swimming velocity. Comparison of selection differentials with control confirmed selection only on body size, i.e., dragonfly larvae preferably preyed on small newt larvae. Maximum swimming velocity and its thermal sensitivity showed low group repeatability, which contributed to non-detectable selection on both characteristics of escape performance. In the newt-dragonfly larvae interaction, body size plays a more important role than maximum values and thermal sensitivity of swimming velocity during predator escape. This corroborates the general importance of body size in predator-prey interactions. The absence of an appropriate control in predation experiments may lead to potentially misleading conclusions about the primary target of predator-imposed selection. Insights from predation experiments contribute to our understanding of the link between performance and fitness, and further improve mechanistic models of predator-prey interactions and food web dynamics.

42 CFR 422.752 - Basis for imposing intermediate sanctions and civil money penalties.

Science.gov (United States)

2010-10-01

... money penalties. 422.752 Section 422.752 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES... Sanctions § 422.752 Basis for imposing intermediate sanctions and civil money penalties. (a) All... sanctions at 422.750(a)(1) and (a)(3). (c) Civil Money Penalties. (1) CMS. In addition to, or in place of...

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.

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)

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.

28 CFR 522.12 - Relationship between existing criminal sentences imposed under the U.S. or D.C. Code and new...

Science.gov (United States)

2010-07-01

... sentences imposed under the U.S. or D.C. Code and new civil contempt commitment orders. 522.12 Section 522..., AND TRANSFER ADMISSION TO INSTITUTION Civil Contempt of Court Commitments § 522.12 Relationship between existing criminal sentences imposed under the U.S. or D.C. Code and new civil contempt commitment...

Effects of the imposed pressure differential conditions on duoplasmatron performance

International Nuclear Information System (INIS)

Oztarhan, A.

1988-01-01

The duoplasmatron plasma source (D.P.T.) was modified to allow access to the arc discharge (to measure the discharge properties) and to vary independently the pressures in different volumes of the arc with the aim of seeing if this freedom would help in optimising the output. The duoplasmatron plasma source was operated under normal running condition (N.R.C.), positive imposed pressure differential condition (P.I.P.D.C.) and negative imposed pressure differential condition (N.I.P.D.C.) and the corresponding properties of the plasma output were measured. Running the duoplasmatron under P.I.P.D. condition did not seem to improve the output as compared to that under N.R.C. However, running the duoplasmatron under N.I.P.D. condition seemed to be advantageous as the output increased by about 30%. It was observed that the back pressure was critical in maintaining the arc and the gap pressure could be lowered much below the normal minimum (while the arc was on) if back pressure was kept above a critical value. The results showed that the effects of varying the dimensions of the intermediate electrode nozzle on the output could be understood in terms of the effect of changes in these dimensions on the relative pressures. An empirical expression for the effect of the pressure ratio was developed from the observations and compared with the experimental results. The reasons for various results can be related to the plasma emission mechanism. (author). 8 refs, 6 figs, 1 tab

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...

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

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.

1,3-Bis[(4-nitrobenzylideneaminooxy]propane

Directory of Open Access Journals (Sweden)

Wen-Kui Dong

2009-09-01

Full Text Available The complete molecule of title compound, C17H16N4O6, is generated by a crystallographic twofold axis. Within the molecule, the two benzene units are approximately perpendicular, making a dihedral angle of 85.91 (4°. In the crystal, molecules are linked into a three-dimensional network by C—H...O hydrogen bonds and short O...O and N...O interactions, with distances of 2.998 (2 and 2.968 (3 Å, respectively.

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%

CJEU rules on use of standards in imposing information duties on life insurance companies

NARCIS (Netherlands)

Mańko, R.

2015-01-01

The EU Directive applicable to life insurance sets out what kind of information insurance companies must give to policyholders. It also allows Member States to impose broader information duties, provided that the information is necessary for the policyholder to understand the contract. In its ruling

5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrapropynyloxy-2,8,14,20-tetrathiacalix[4]arene

Directory of Open Access Journals (Sweden)

Xiang-Gao Meng

2009-12-01

Full Text Available The title compound [systematic name: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrapropynyloxy-2,8,14,20-tetrathiacalix[4]arene], C52H56O4S4, is an alkylated product bearing four propyne groups at the lower rim of a 5,11,17,23-tetra-tert-butyl-tetrathiacalix[4]arene. The molecule is located on a crystallographic twofold rotation axis, running through two S atoms and perpendicular to the long axis of the molecule. The four propyne groups, located in an alternate fashion above and below the mean plane of the four S atoms, are almost parallel to the calixarene long axis. The dihedral angle between the two crystallographically independent benzene rings is 86.77 (14°. Two tert-butyl groups are disordered over two positions with site occupancies of 0.59 (2 and 0.41 (2.

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

CONSERVATION PROCESS MODEL (CPM: A TWOFOLD SCIENTIFIC RESEARCH SCOPE IN THE INFORMATION MODELLING FOR CULTURAL HERITAGE

Directory of Open Access Journals (Sweden)

D. Fiorani

2017-05-01

Full Text Available The aim of the present research is to develop an instrument able to adequately support the conservation process by means of a twofold approach, based on both BIM environment and ontology formalisation. Although BIM has been successfully experimented within AEC (Architecture Engineering Construction field, it has showed many drawbacks for architectural heritage. To cope with unicity and more generally complexity of ancient buildings, applications so far developed have shown to poorly adapt BIM to conservation design with unsatisfactory results (Dore, Murphy 2013; Carrara 2014. In order to combine achievements reached within AEC through BIM environment (design control and management with an appropriate, semantically enriched and flexible The presented model has at its core a knowledge base developed through information ontologies and oriented around the formalization and computability of all the knowledge necessary for the full comprehension of the object of architectural heritage an its conservation. Such a knowledge representation is worked out upon conceptual categories defined above all within architectural criticism and conservation scope. The present paper aims at further extending the scope of conceptual modelling within cultural heritage conservation already formalized by the model. A special focus is directed on decay analysis and surfaces conservation project.

Crystallographic parameters of magnetic Pr{sub 2}Fe{sub 14−x}Co{sub x}B-type alloys determined using anomalous x-ray diffraction with synchrotron radiation

Energy Technology Data Exchange (ETDEWEB)

Galego, E., E-mail: egalego@ipen.br; Serna, M.M.; Ramanathan, L.V.; Faria, R.N.

2017-02-15

Anomalous x-ray synchrotron diffraction was used to determine the crystallographic parameters of PrFeCoB-based magnetic alloys. The effect of cobalt concentration on the crystallographic parameters of the magnetically hard Pr{sub 2}Fe{sub 14−x}Co{sub x}B phase was studied. The results indicate that addition of cobalt has a marked effect on crystal structure. Variation of the c parameter decreased twice as much as the a parameter with increase in Co content. The positions of inequivalent atoms of the magnetically hard matrix phase ϕ in the Pr-based alloys were determined using Rietveld refinement. This permitted determination of the relative distance of each inequivalent atom from its nearest neighbors. Cobalt occupied the 16k{sub 2} site and Fe had a tendency to occupy the 8j{sub 2} sites located between the Kagomé layers. - Highlights: • Good magnetics properties can be achieved with addition of 4% and 8% Co. • Rietveld refinement is proposed for crystallographic parameters studies. • Co has preference to substitute Fe in 16k{sub 2} site and avoid the 8j{sub 2} site.

(1R,2R,3R,4S,5S-3-Methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-diyl diacetate

Directory of Open Access Journals (Sweden)

Viktor A. Tafeenko

2011-08-01

Full Text Available The molecule of the title compound, C12H16O5, has crystallographically imposed mirror symmetry with the mirror plane passing through the endocyclic O atom and the mid-point of the double bond. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming chains running along the a axis.

Monoclinic form of 1,2,4,5-tetracyclohexylbenzene

Directory of Open Access Journals (Sweden)

Mark J. Fink

2008-02-01

Full Text Available The molecule of the title compound, C30H46, has a crystallographically imposed inversion center and the cyclohexyl groups are oriented with their methine H atoms pointing towards one another (H...H = 1.99 Å. The cyclohexyl groups adopt chair conformations. A significant C—H...π interaction assembles molecules into layers parallel to (100.

Imposed Hispanicity: How the Imposition of Racialized and Gendered Identities in Texas Affects Mexican Women in Romantic Relationships with White Men

Directory of Open Access Journals (Sweden)

Jennifer C. Guillén

2015-11-01

Full Text Available Intimate, romantic spaces are important sites for the examination of self-identification and perceived identification, especially with regard to gender and racial power. In this article I examine how white men in romantic relationships or marriages with Mexican women and residing in Texas, impose “Hispanic” as a racial identity as a discursive tactic that reinforces the hegemonic power of being white and being a man in order to define the situation, impose ideals that distance Mexican partners from being “too ethnic” or “threatening” in order to achieve closer proximity to “honorary whiteness” and acceptability of racial others, and creates a romantic space that is coercive instead of loving and safe. This study thus finds that white men used their hegemony to not only employ imposed Hispanicity, which I define as an institutionally created but culturally and institutionally imposed label, and an action based on the use of direct and indirect coercion and force by others, in this case, white romantic partners, for the purpose of establishing power and determining the situation in which racial definitions are made. Therefore, “Hispanic” becomes an identity that is chosen by others and while participants of Mexican descent do employ agency, the socially imposed conditions and expectations associated with “Hispanic” serve to police the identities, bodies, lives, and actions of people of Latin American descent.

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 ...

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)

Comparison of three calcium phosphate bone graft substitutes from biomechanical, histological, and crystallographic perspectives using a rat posterolateral lumbar fusion model

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Hu, Ming-Hsien [Department of Biomedical Engineering, National Cheng Kung University, Tainan 701, Taiwan (China); Department of Orthopedics, Show-Chwan Memorial Hospital, Changhua 50544, Taiwan (China); Department of Orthopedic Surgery, Faculty of Medicine, National Yang-Ming University, Taipei 112, Taiwan (China); Lee, Pei-Yuan [Department of Biomedical Engineering, National Cheng Kung University, Tainan 701, Taiwan (China); Department of Orthopedics, Show-Chwan Memorial Hospital, Changhua 50544, Taiwan (China); Chen, Wen-Cheng, E-mail: wincheng0925@yahoo.com.tw [Department of Fiber and Composite Materials, College of Engineering, Feng Chia University, Taichung 40724, Taiwan (China); Hu, Jin-Jia, E-mail: jjhu@mail.ncku.edu.tw [Department of Biomedical Engineering, National Cheng Kung University, Tainan 701, Taiwan (China); Medical Device Innovation Center, National Cheng Kung University, Tainan 701, Taiwan (China)

2014-12-01

This study evaluated the effectiveness of three calcium phosphate bone graft substitutes with different chemical compositions on spinal fusion using a rat posterolateral lumbar fusion model. Specifically, two recently developed non-dispersive tetracalcium phosphate/dicalcium phosphate anhydrous-based calcium phosphate cements (CPCs), namely a CPC consisting of equimolar amounts of the two compounds (nd-CPC) and a CPC consisting of a two-fold greater amount of dicalcium phosphate anhydrous (DCP-rich CPC), were compared with a commercial calcium phosphate bone graft (c-CPG) consisting of hydroxyapatite (60%) and β-tricalcium phosphate (40%). Single-level posterolateral lumbar fusion was performed at the L4–L5 vertebrae in fifteen adult rats (n = 5 for each group). Spinal fusion was evaluated with radiographs, manual palpation, mechanical testing, micro-CT, and histology 8 weeks post-surgery. In particular, the crystallographic phases in the three substitutes were identified before and 8 weeks after their implantation. Manual palpation revealed stable constructs in nearly all of the spine specimens. The stiffness and bending load of fused spines in the two CPC groups were comparable to those in the c-CPG group. The radiographs specifically revealed implant resorption and bone remodeling in the DCP-rich CPC group. Analysis of 3D micro-CT images revealed that the bone volume ratio in the DCP-rich CPC group was significantly greater than those in the nd-CPC and c-CPG groups. Histology showed that the DCP-rich CPC group exhibited the highest degree of bone regeneration and osseointegration. Notably, DCP-rich CPC led to a pronounced phase transformation, generating the greatest amount of poorly crystalline apatite among the three groups, which together with adequate resorption may explain the aforementioned positive findings. We therefore conclude that of the bone graft substitutes considered, DCP-rich CPC has the greatest potential to be used in spinal fusion

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

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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].

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.

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

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

76 FR 74690 - Extension of Import Restrictions Imposed on Archaeological and Ethnological Material From Bolivia

Science.gov (United States)

2011-12-01

... and Ethnological Material From Bolivia AGENCY: U.S. Customs and Border Protection; Department of... archaeological and ethnological material from Bolivia. The restrictions, which were originally imposed by... archaeological and ethnological material from Bolivia to which the restrictions apply. DATES: Effective Date...

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

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

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

Potassium bis(carbonato-O,O')(ethylenediamine-N,N')cobaltate(III) monohydrate at 173 K.

Science.gov (United States)

Belai, N; Dickman, M H; Pope, M T

2001-07-01

The title salt, K[Co(C2H8N2)(CO3)2].H2O, consists of a distorted octahedral cobalt complex anion and a seven-coordinate potassium cation. Both metal atoms have crystallographic twofold symmetry, one C2 axis passing through the Co atom and C--C bond, and another along a short K--O (water) bond of 2.600 A (corrected for libration). The carbonate is bidentate to both cobalt and potassium and the water forms a hydrogen bond to a carbonate O atom.

Poly[[μ-aqua-tetraaquabis(μ-2-hydroxy-4-oxocyclobut-1-ene-1,3-diolatostrontium] hemihydrate

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Amira Bouhali

2011-08-01

Full Text Available In the title coordination polymer, {[Sr(C4HO42(H2O5]·0.5H2O}n, the Sr2+ ion is coordinated by three monodentate hydrogensquarate (hsq anions and six aqua ligands in a distorted SrO9 monocapped square-antiprismatic geometry. The hsq anions and water molecules bridge the metal ions into infinite sheets lying parallel to (100. The O atom of the uncoordinated water molecule lies on a crystallographic twofold axis. The packing is stabilized by numerous O—H...O hydrogen bonds.

Bis[(1-methyl-1H-tetrazol-5-ylsulfanyl]ethane

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Chun-Rong Li

2011-07-01

Full Text Available The title compound, C6H10N8S2, was prepared by the nucleophilic substitution reaction of 5-mercapto-1-methyltetrazole and dichloroethane. In the crystal, the molecule possesses an approximate non-crystallographic twofold symmetry axis. The crystal packing is stabilized by weak intermolecular C—H...N and π–π interactions [centroid–centroid distances = 3.448 (6, 3.5085 (5 and 3.4591 (2 Å]. The two five-membered rings form a dihedral angle of 1.9 (2°.

Bis[2-(1,3-benzothiazol-2-ylphenyl-κ2C1,N][1,3-bis(4-bromophenylpropane-1,3-dionato-κ2O,O′]iridium(III

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Sung Kwon Kang

2013-08-01

Full Text Available The title complex, [Ir(C15H9Br2O2(C13H8NS2], lies about a crystallographic twofold rotation axis passing through the IrIII atom and the central C atom of the bis(bromophenylpropane-1,3-dionate ligand. The IrIII atom adopts a distorted octahedral geometry coordinated by two N atoms in the axial positions, and two C and two O atoms in the equatorial plane. The dihedral angle between the two thiazole ring systems in the complex is 77.45 (10°.

2,7-Bis(trichloromethyl-1,8-naphthyridineThis paper is dedicated to His Majesty King Bhumibol Adulyadej of Thailand (King Rama IX for his sustainable development of the country.

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Shyamaprosad Goswami

2010-03-01

Full Text Available The complete molecule of the title compound, C10H4Cl6N2, is generated by crystallographic twofold symmetry, with two C atoms lying on the rotation axis; the 1,8-naphthyridine ring is almost planar with an r.m.s. deviation of 0.0002 Å. In the crystal structure, the molecules are stacked in an antiparallel manner along [001]. Short Cl...Cl [3.3502 (4] and Cl...N [3.2004 (11–3.2220 (10 Å] contacts are observed in the crystal structure.

1,4-Dihexyloxy-2,5-bis(2-nitrophenylbenzene

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Norma Wrobel

2012-04-01

Full Text Available The title compound, C30H36N2O6, was prepared via twofold Suzuki coupling of a diboronic acid with bromonitrobenzene. The molecule is located on a crystallographic inversion centre. The lateral benzene ring and the central ring make a dihedral angle of 48.75 (14° and the nitro group is twisted by 41.47 (13° out of the plane of the benzene ring. The nitro and hexyloxy groups are in close proximity and the hexyloxy chain adopts an all-anti conformation.

Poly[[diaqua-μ2-4,4′-bipyridyl-μ2-o-phthalato-nickel(II] dihydrate

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Bing Li

2008-02-01

Full Text Available In the title layer complex, {[Ni(C8H4O4(C10H8N2(H2O2]·2H2O}n, the Ni atom has a distorted octahedral environment, defined by the phthalate and 4,4′-bipyridyl ligands which link the Ni atoms, forming a square lattice in the bc plane. This extends into a three-dimensional supramolecular network through O—H...O hydrogen-bonding interactions. The Ni atom lies on, and both ligands are bisected by, a crystallographic twofold axis.

Transition to magnetorotational turbulence in Taylor–Couette flow with imposed azimuthal magnetic field

International Nuclear Information System (INIS)

A Guseva; Avila, M; Willis, A P; Hollerbach, R

2015-01-01

The magnetorotational instability (MRI) is thought to be a powerful source of turbulence and momentum transport in astrophysical accretion discs, but obtaining observational evidence of its operation is challenging. Recently, laboratory experiments of Taylor–Couette flow with externally imposed axial and azimuthal magnetic fields have revealed the kinematic and dynamic properties of the MRI close to the instability onset. While good agreement was found with linear stability analyses, little is known about the transition to turbulence and transport properties of the MRI. We here report on a numerical investigation of the MRI with an imposed azimuthal magnetic field. We show that the laminar Taylor–Couette flow becomes unstable to a wave rotating in the azimuthal direction and standing in the axial direction via a supercritical Hopf bifurcation. Subsequently, the flow features a catastrophic transition to spatio-temporal defects which is mediated by a subcritical subharmonic Hopf bifurcation. Our results are in qualitative agreement with the PROMISE experiment and dramatically extend their realizable parameter range. We find that as the Reynolds number increases defects accumulate and grow into turbulence, yet the momentum transport scales weakly. (paper)

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

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

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.

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.

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

77 FR 33624 - Extension of Import Restrictions Imposed on Archaeological and Ethnological Materials From Peru

Science.gov (United States)

2012-06-07

... and Ethnological Materials From Peru AGENCY: U.S. Customs and Border Protection, Department of... archaeological and ethnological material from Peru. The restrictions, which were originally imposed by Treasury... with the Republic of Peru on June 9, 1997, concerning the imposition of import restrictions on pre...

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

Silver aggregates and twofold-coordinated tin centers in phosphate glass: A photoluminescence study

International Nuclear Information System (INIS)

Jimenez, J.A.; Lysenko, S.; Liu, H.; Fachini, E.; Resto, O.; Cabrera, C.R.

2009-01-01

The optical properties of silver species in various oxidation and aggregation states and of tin centers in melt-quenched phosphate glasses have been assessed by optical absorption and photoluminescence (PL) spectroscopy. Glasses containing silver and tin, or either dopant, were studied. Emission and excitation spectra along with time-resolved and temperature-dependent PL measurements were employed in elucidating the different emitting centers observed and investigating on their interactions. In regard to silver, the data suggests the presence of luminescent single Ag + ions, Ag + -Ag + and Ag + -Ag 0 pairs, and nonluminescent Ag nanoparticles (NPs), where Ag + -Ag 0 →Ag + -Ag + energy transfer is indicated. Tin optical centers appear as twofold-coordinated Sn centers displaying PL around 400 nm ascribed to triplet-to-singlet electronic transitions. The optically active silver centers were observed in glasses where 8 mol% of both Ag 2 O and SnO, and 4 mol% of Ag 2 O were added. Heat treatment (HT) of the glass with the high concentration of silver and tin leads to chemical reduction of ionic silver species resulting in a large volume fraction of silver NPs and the vanishing of silver PL features. Further characterization of such heat-treated glass by transmission electron microscopy and X-ray photoelectron spectroscopy appears consistent with silver being present mainly in nonoxidized form after HT. On the other hand, HT of the glass containing only silver results in the quenching of Ag + -Ag 0 pairs emission that is ascribed to nonradiative energy transfer to Ag NPs due to the positioning of the pairs near the surface of NPs during HT. In this context, an important finding is that a faster relaxation was observed for this nanocomposite in relation to a heat-treated glass containing both silver and tin (no silver pairs) as revealed by degenerate four-wave mixing spectroscopy. Such result is attributed to Ag NP→Ag + -Ag 0 plasmon resonance energy transfer. The

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

Synthesis and crystallographic analysis of meso-2,3-difluoro-1,4-butanediol and meso-1,4-dibenzyloxy-2,3-difluorobutane

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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.

26 CFR 1.6664-3 - Ordering rules for determining the total amount of penalties imposed.

Science.gov (United States)

2010-04-01

... OF THE TREASURY (CONTINUED) INCOME TAX (CONTINUED) INCOME TAXES Additions to the Tax, Additional... that the taxpayers made a timely estimated tax payment of $1,500 for 1989 which they failed to claim... imposed. (a) In general. This section provides rules for determining the order in which adjustments to a...

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

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.

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

Challenges Imposed by User's Mobility in Future HetNet: Offloading and Mobility Management

OpenAIRE

Mahbas, Ali

2017-01-01

The users' mobility imposes challenges to mobility management and, the offloading process, which hinder the conventional heterogeneous networks (HetNets) in meeting the huge data traffic requirements of the future. In this thesis, a trio-connectivity (TC), which includes a control-plane (C-plane), a user-plane (U-plane) and an indication-plane (I-plane), is proposed to tackle these challenges. Especially, the I-plane is created as an indicator to help the user equipment (UE) identify and...

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.

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.

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.

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

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.

Are the force characteristics of synchronous handcycling affected by speed and the method to impose power?

NARCIS (Netherlands)

Arnet, U.; van Drongelen, S.V.; van der Woude, L.H.V.; Veeger, H.E.J.

2012-01-01

Objective: To investigate the influence of exercise conditions (speed and method to impose power) on the applied force, force effectiveness and distribution of work during handcycling. Method: Ten able-bodied men performed handcycling on a treadmill. To test the effect of speed, subjects propelled

Are the force characteristics of synchronous handcycling affected by speed and the method to impose power?

NARCIS (Netherlands)

Arnet, Ursina; van Drongelen, Stefan; Veeger, DirkJan H. E. J.; van der Woude, Lucas H. V.

Objective: To investigate the influence of exercise conditions (speed and method to impose power) on the applied force, force effectiveness and distribution of work during handcycling. Method: Ten able-bodied men performed handcycling on a treadmill. To test the effect of speed, subjects propelled

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

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.

Triaqua(1,10-phenanthroline-2,9-dicarboxylatocobalt(II dihydrate

Directory of Open Access Journals (Sweden)

Zi-Fa Shi

2010-04-01

Full Text Available The title compound, [Co(C14H6N2O4(H2O3]·2H2O, has twofold crystallographic symmetry. The CoII atom is in a distorted pentagonal-bipyramidal coordination environment with two N atoms and two O atoms from a tetradentate 1,10-phenanthroline-2,9-dicarboxylate ligand and one O atom from a water molecule forming the pentagonal plane, and two O atoms from two water molecules occupying axial positions. In the crystal, adjacent molecules are linked by O—H...O hydrogen bonds, forming a three-dimensional network.

The crystal structure of 2-[5-(dimethylaminonaphthalene-1-sulfonamido]phenyl 5-(dimethylaminonaphthalene-1-sulfonate

Directory of Open Access Journals (Sweden)

Kittipong Chainok

2015-10-01

Full Text Available The complete molecule of the title compound, C30H29N3O5S2, is generated by a crystallographic twofold axis: the O atom and NH group attached to the central benzene ring are statistically disordered. The dihedral angle between the naphthalene ring system and the central benzene ring is 52.99 (6°, while the pendant naphthalene ring systems subtend a dihedral angle of 68.17 (4°. An intramolecular C—H...O hydrogen bond closes an S(6 ring. In the crystal, the molecules are linked by weak C—H...O hydrogen bonds.

Steviamine, a new class of indolizidine alkaloid [(1R,2S,3R,5R,8aR-3-hydroxymethyl-5-methyloctahydroindolizine-1,2-diol hydrobromide

Directory of Open Access Journals (Sweden)

Amber L. Thompson

2009-11-01

Full Text Available X-ray crystallographic analysis of the title hydrobromide salt, C10H20N+·Br−, of (1R,2S,3R,5R,8aR-3-hydroxymethyl-5-methyloctahydroindolizine-1,2-diol defines the absolute and relative stereochemistry at the five chiral centres in steviamine, a new class of polyhydroxylated indolizidine alkaloid isolated from Stevia rebaudiana (Asteraceae leaves. In the crystal structure, molecules are linked by intermolecular O—H...Br and N—H...Br hydrogen bonds, forming double chains around the twofold screw axes along the b-axis direction. Intramolecular O—H...O interactions occur.

catena-Poly[[bis(nitrato-κ2O,O′barium]-bis(μ-l-histidine-κ3O,O′:O

Directory of Open Access Journals (Sweden)

P. Arularasan

2013-11-01

Full Text Available In the polymeric title compound, [Ba(NO32(C6H9N3O22]n, the BaII atom is located on a crystallographic twofold axis and is coordinated by ten O atoms. Six are derived from two zwitterionic l-histidine molecules that simultaneously chelate one BaII atom and bridge to another. The remaining four O atoms are derived from two chelating nitrates. The molecules assemble to form a chain along [010]. In the crystal, chains are linked via N—H...O and N—H...N hydrogen bonds, generating a three-dimensional network.

Di-n-butyl 4,4′-dihydroxy-3,3′-{[(3aRS,7aRS-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diyl]bis(methylene}dibenzoate

Directory of Open Access Journals (Sweden)

Augusto Rivera

2011-09-01

Full Text Available The complete molecule of the title compound, C31H42N2O6, is generated by crystallographic twofold symmetry, with one C atom lying on the axis. The dihedral angle between the aromatic rings is 57.03 (6°. The central heterocyclic ring adopts a half-chair conformation. The molecular conformation is stabilized by two intramolecular O—H...N hydrogen bonds with the N atoms of the heterocyclic ring as the acceptors. In the crystal, molecules are linked into chains along the c axis by non-classical C—H...O hydrogen bonds.

42 CFR 411.12 - Charges imposed by an immediate relative or member of the beneficiary's household.

Science.gov (United States)

2010-10-01

...) Natural or adoptive parent, child, or sibling. (3) Stepparent, stepchild, stepbrother, or stepsister. (4... if the physician who ordered or supervised the services has an excluded relationship to the... provider or supplier if the owner has an excluded relationship to the beneficiary; and (ii) Charges imposed...

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.

Nb2OsB2, with a new twofold superstructure of the U3Si2 type: Synthesis, crystal chemistry and chemical bonding

International Nuclear Information System (INIS)

Mbarki, Mohammed; Touzani, Rachid St.; Fokwa, Boniface P.T.

2013-01-01

The new ternary metal-rich boride, Nb 2 OsB 2 , was synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The compound was characterized from single-crystal X-ray data and EDX measurements. It crystallizes as a new superstructure (space group P4/mnc, no. 128) of the tetragonal U 3 Si 2 -structure type with lattice parameters a=5.922(1) Å and c=6.879(2) Å. All of the B atoms are involved in B 2 dumbbells with B–B distances of 1.89(4) Å. Structure relaxation using VASP (Vienna ab intio Simulation Package) has confirmed the space group and the lattice parameters. According to electronic structure calculations (TB–LMTO–ASA), the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic Os–B, Nb–B and Nb–Os bonds are also found: These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of this new phase. The density of state at the Fermi level predicts metallic behavior, as expected, from this metal-rich boride. - Graphical abstract: Nb 2 OsB 2 is, to the best of our knowledge, the first fully characterized phase in the ternary Nb–Os–B system. It crystallizes (space group P4/mnc, 128) with a new twofold superstructure of the U 3 Si 2 structure type (space group P4/mbm, 127), and is therefore the first boride in this structure family crystallizing with a superstructure of the U 3 Si 2 structure type. We show that the distortions leading to this superstructure occurs mainly in the Nb-layer, which tries to accommodate the large osmium atoms. The consequence of this puckering is the building osmium dumbbells instead of chains along [001]. - Highlights: • First compound in the Nb–Os–B system. • New twofold superstructure of U 3 Si 2 structure type. • Puckering of Nb-layer responsible for superstructure occurrence. • Chemical bonding studied by density functional theory

Market microstructure matters when imposing a Tobin tax—Evidence from the lab☆

Science.gov (United States)

Kirchler, Michael; Huber, Jürgen; Kleinlercher, Daniel

2011-01-01

Trading in FX markets is dominated by two microstructures: exchanges with market makers and OTC-markets without market makers. Using laboratory experiments we test whether the impact of a Tobin tax is different in these two market microstructures. We find that (i) in markets without market makers an unilaterally imposed Tobin tax (i.e. a tax haven exists) increases volatility. (ii) In contrast, in markets with market makers we observe a decrease in volatility in unilaterally taxed markets. (iii) An encompassing Tobin tax has no impact on volatility in either setting. Efficiency does not vary significantly across tax regimes. PMID:22210970

Market microstructure matters when imposing a Tobin tax-Evidence from the lab.

Science.gov (United States)

Kirchler, Michael; Huber, Jürgen; Kleinlercher, Daniel

2011-12-01

TRADING IN FX MARKETS IS DOMINATED BY TWO MICROSTRUCTURES: exchanges with market makers and OTC-markets without market makers. Using laboratory experiments we test whether the impact of a Tobin tax is different in these two market microstructures. We find that (i) in markets without market makers an unilaterally imposed Tobin tax (i.e. a tax haven exists) increases volatility. (ii) In contrast, in markets with market makers we observe a decrease in volatility in unilaterally taxed markets. (iii) An encompassing Tobin tax has no impact on volatility in either setting. Efficiency does not vary significantly across tax regimes.

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°

Athletes' perceptions of anti-doping sanctions: the ban from sport versus social, financial and self-imposed sanctions

DEFF Research Database (Denmark)

Overbye, Marie Birch; Elbe, Anne-Marie; Knudsen, Mette Lykke

2015-01-01

Today the main doping deterrence strategy is to ban athletes from sport if caught. This study examines whether Danish elite athletes perceive the ban as a deterrent and how they evaluate social, self-imposed and financial sanctions compared with the ban. Questionnaires were emailed to elite...... athletes from 40 sports (N = 645; response rate, 43%). Results showed that 78% of athletes regarded the ban as a deterrent. Older male athletes, however, did so to a lesser degree. Seventy-seven per cent, regardless of gender, age, sport type and previous experience of doping testing, viewed social...... sanctions as a greater deterrent than the ban. Many also considered self-imposed sanctions (54%) and financial consequences (47%) a greater deterrent. Four per cent considered neither the ban nor the presented alternatives a deterrent. The findings indicate that the ban from sport deters doping...

Propulsion efficiency and imposed flow fields of a copepod jump

DEFF Research Database (Denmark)

Jiang, H.; Kiørboe, Thomas

2011-01-01

Pelagic copepods jump to relocate, to attack prey and to escape predators. However, there is a price to be paid for these jumps in terms of their energy costs and the hydrodynamic signals they generate to rheotactic predators. Using observed kinematics of various types of jumps, we computed...... the imposed flow fields and associated energetics of jumps by means of computational fluid dynamics simulations by modeling the copepod as a self-propelled body. The computational fluid dynamics simulation was validated by particle image velocimetry data. The flow field generated by a repositioning jump...... the flow structure. The flow field associated with an escape jump sequence also includes two dominant vortex structures: one leading wake vortex generated as a result of the first jump and one around the body, but between these two vortex structures is an elongated, long-lasting flow trail with flow...

A critical role of nucleus accumbens dopamine D1-family receptors in renewal of alcohol seeking after punishment-imposed abstinence.

Science.gov (United States)

Marchant, Nathan J; Kaganovsky, Konstantin

2015-06-01

In humans, places or contexts previously associated with alcohol use often provoke relapse during abstinence. This phenomenon is modeled in laboratory animals using the ABA renewal procedure, in which extinction training in context (B) suppresses alcohol seeking, and renewal of this seeking occurs when the animal returns to the original training context (A). However, extinction training does not adequately capture the motivation for abstinence in human alcoholics who typically self-initiate abstinence in response to the negative consequences of excessive use. We recently developed a procedure to study renewal in laboratory rats after abstinence imposed by negative consequences (footshock punishment). The mechanisms of renewal of punished alcohol seeking are largely unknown. Here, we used the D1-family receptor antagonist SCH 23390 to examine the role of nucleus accumbens (NAc) shell and core dopamine in renewal of alcohol seeking after punishment-imposed abstinence. We trained alcohol-preferring "P rats" to self-administer 20% alcohol in Context A and subsequently suppressed alcohol taking via response-contingent footshock punishment in Context B. We tested the effects of systemic, NAc shell, or NAc core injections of SCH 23390 on renewal of alcohol seeking after punishment-imposed abstinence. We found that both systemic and NAc shell and core injections of SCH 23390 decreased renewal of punished alcohol seeking. Our results demonstrate a critical role of NAc dopamine in renewal of alcohol seeking after punishment-imposed abstinence. We discuss these results in reference to the brain mechanisms of renewal of alcohol seeking after extinction versus punishment. (c) 2015 APA, all rights reserved).

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.

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

Theoretical requirements to tolerances to be imposed on fuel rod design parameters for RBEC-M lead-bismuth fast reactor

International Nuclear Information System (INIS)

Vasiliev, A.; Alekseev, P.; Mikityuk, K.; Fomichenko, P.; Shestopalov, A.

2002-01-01

Development of advanced reactors with innovative materials requires comprehensive analysis of fuel rod design parameters as well as tolerances to be imposed on these parameters. Currently, it is considered traditional to estimate uncertainties in core neutronics parameters on the basis of known tolerances imposed on fuel rod design parameters. However, requirements to some core neutronics parameters of advanced reactors can be first formulated and then taken into account, while developing the technologies for innovative fuel rod manufacturing, i.e. an 'inverse' problem can be solved. The aim of this problem is to find combinations of fuel rod design tolerances which provide that selected core neutronics parameters remain within specified deviations during base irradiation. (authors)

Joint stiffness and running economy during imposed forefoot strike before and after a long run in rearfoot strike runners.

Science.gov (United States)

Melcher, Daniel A; Paquette, Max R; Schilling, Brian K; Bloomer, Richard J

2017-12-01

Research has focused on the effects of acute strike pattern modifications on lower extremity joint stiffness and running economy (RE). Strike pattern modifications on running biomechanics have mostly been studied while runners complete short running bouts. This study examined the effects of an imposed forefoot strike (FFS) on RE and ankle and knee joint stiffness before and after a long run in habitual rearfoot strike (RFS) runners. Joint kinetics and RE were collected before and after a long run. Sagittal joint kinetics were computed from kinematic and ground reaction force data that were collected during over-ground running trials in 13 male runners. RE was measured during treadmill running. Knee flexion range of motion, knee extensor moment and ankle joint stiffness were lower while plantarflexor moment and knee joint stiffness were greater during imposed FFS compared with RFS. The long run did not influence the difference in ankle and knee joint stiffness between strike patterns. Runners were more economical during RFS than imposed FFS and RE was not influenced by the long run. These findings suggest that using a FFS pattern towards the end of a long run may not be mechanically or metabolically beneficial for well-trained male RFS runners.

45 CFR 264.72 - What requirements are imposed on a State if it receives contingency funds?

Science.gov (United States)

2010-10-01

... receives contingency funds? 264.72 Section 264.72 Public Welfare Regulations Relating to Public Welfare... Contingency Fund? § 264.72 What requirements are imposed on a State if it receives contingency funds? (a)(1) A State must meet a Contingency Fund MOE level of 100 percent of historic State expenditures for FY 1994...

Analysis of transitions at two-fold redundant sites in mammalian genomes. Transition redundant approach-to-equilibrium (TREx distance metrics

Directory of Open Access Journals (Sweden)

Liberles David A

2006-03-01

Full Text Available Abstract Background The exchange of nucleotides at synonymous sites in a gene encoding a protein is believed to have little impact on the fitness of a host organism. This should be especially true for synonymous transitions, where a pyrimidine nucleotide is replaced by another pyrimidine, or a purine is replaced by another purine. This suggests that transition redundant exchange (TREx processes at the third position of conserved two-fold codon systems might offer the best approximation for a neutral molecular clock, serving to examine, within coding regions, theories that require neutrality, determine whether transition rate constants differ within genes in a single lineage, and correlate dates of events recorded in genomes with dates in the geological and paleontological records. To date, TREx analysis of the yeast genome has recognized correlated duplications that established a new metabolic strategies in fungi, and supported analyses of functional change in aromatases in pigs. TREx dating has limitations, however. Multiple transitions at synonymous sites may cause equilibration and loss of information. Further, to be useful to correlate events in the genomic record, different genes within a genome must suffer transitions at similar rates. Results A formalism to analyze divergence at two fold redundant codon systems is presented. This formalism exploits two-state approach-to-equilibrium kinetics from chemistry. This formalism captures, in a single equation, the possibility of multiple substitutions at individual sites, avoiding any need to "correct" for these. The formalism also connects specific rate constants for transitions to specific approximations in an underlying evolutionary model, including assumptions that transition rate constants are invariant at different sites, in different genes, in different lineages, and at different times. Therefore, the formalism supports analyses that evaluate these approximations. Transitions at synonymous

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.

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

25 CFR 900.46 - What requirements are imposed upon the Secretary for financial management by these standards?

Science.gov (United States)

2010-04-01

... financial management by these standards? 900.46 Section 900.46 Indians BUREAU OF INDIAN AFFAIRS, DEPARTMENT... Management Systems Standards for Financial Management Systems § 900.46 What requirements are imposed upon the Secretary for financial management by these standards? The Secretary shall establish procedures, consistent...

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

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.

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

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.

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.

Public opinion on imposing restrictions to people with an alcohol- or drug addiction : A cross-sectional survey

NARCIS (Netherlands)

van Boekel, L.C.; Brouwers, E.P.M.; van Weeghel, J.; Garretsen, H.F.L.

2013-01-01

Purpose Alcohol- and drug addiction tends to evoke disapproval and rejection among people. This study provides insight into the origin of people’s negative attitudes towards these people. Corrigan’s attribution model is used to examine intentions of the Dutch public to impose restrictions to people

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.

12 CFR 19.135 - Applications for stay or review of disciplinary actions imposed by registered clearing agencies.

Science.gov (United States)

2010-01-01

... Involving the Federal Securities Laws § 19.135 Applications for stay or review of disciplinary actions... 12 Banks and Banking 1 2010-01-01 2010-01-01 false Applications for stay or review of disciplinary actions imposed by registered clearing agencies. 19.135 Section 19.135 Banks and Banking COMPTROLLER OF...

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

Imposed Work of Breathing and Breathing Comfort of Nonintubated Volunteers Breathing with Three Portable Ventilators and a Critical Care Ventilator

National Research Council Canada - National Science Library

Austin, Paul

2001-01-01

.... The purpose of this study was to assess the imposed inspiratory work of breathing and breathing comfort of nonintubated healthy volunteers breathing spontaneously through three portable ventilators...

Quasi-discrete particle motion in an externally imposed, ordered structure in a dusty plasma at high magnetic field

Energy Technology Data Exchange (ETDEWEB)

Thomas, Edward, E-mail: etjr@auburn.edu; Konopka, Uwe; Lynch, Brian; Adams, Stephen; LeBlanc, Spencer [Physics Department, Auburn University, Auburn, Alabama 36849 (United States); Merlino, Robert L. [Department of Physics and Astronomy, The University of Iowa, Iowa City, Iowa 52242 (United States); Rosenberg, Marlene [Department of Electrical and Computer Engineering, University of California, San Diego, La Jolla, California 92093 (United States)

2015-11-15

Dusty plasmas have been studied in argon, radio frequency (rf) glow discharge plasmas at magnetic fields up to 2.5 T where the electrons and ions are strongly magnetized. Plasmas are generated between two parallel plate electrodes where the lower, powered electrode is solid and the upper electrode supports a dual mesh consisting of #24 brass and #30 aluminum wire cloth. In this experiment, we study the formation of imposed ordered structures and particle dynamics as a function of magnetic field. Through observations of trapped particles and the quasi-discrete (i.e., “hopping”) motion of particles between the trapping locations, it is possible to make a preliminary estimate of the potential structure that confines the particles to a grid structure in the plasma. This information is used to gain insight into the formation of the imposed grid pattern of the dust particles in the plasma.

Crystal structure of 2-(1,3,7,9-tetramethyl-2,4,6,8-tetraoxo-1,2,3,4,6,7,8,9-octahydropyrido[2,3-d:6,5-d′]dipyrimidin-5-ylbenzamide dimethylformamide hemisolvate

Directory of Open Access Journals (Sweden)

Armen Ayvazyan

2014-10-01

Full Text Available The title compound, C20H18N6O5·0.5C3H7NO, crystallized as a dimethylformamide (DMF solvate. In the main molecule, the dihedral angle between the pyridodipyrimidine fused-ring system and the benzamide substituent is 82.26 (11°. In the crystal, the benzamide molecules are linked by N—H...O hydrogen bonds to generate tetramers with an approximate square-prismatic shape, which appears to correlate with the tetragonal crystal symmetry. The DMF molecule is disordered about a crystallographic twofold axis and accepts a C—H...O interaction from the benzamide molecule.

Bis[(E-N-(pyridin-3-ylmethylidenehydroxylamine-κN1]silver(I perchlorate

Directory of Open Access Journals (Sweden)

Jing Xu

2012-06-01

Full Text Available Each of the ions in the title salt, [Ag(C6H6N2O2]ClO4, is completed by the application of crystallographic twofold symmetry. The AgI atom is coordinated by two pyridine N atoms in an almost linear fashion [N—Ag—N = 170.0 (2°], with the T-shaped coordination geometry being completed by a weakly associated perchlorate-O atom. Supramolecular zigzag chains along [100] mediated by O—H...N hydrogen bonds [as parts of R22(6 loops] feature in the crystal packing. The perchlorate O atoms are disordered over two sets of sites in a statistical ratio.

Strontium Diibuprofenate Dihydrate, Strontium Malonate Sesquihydrate, Strontium Diascorbate Dihydrate and Strontium 2-Oxidobenzoate Hydrate at 120 K

DEFF Research Database (Denmark)

Stahl, Kenny; Andersen, Jens Enevold Thaulov; Cristgau, Stephan

2006-01-01

-sharing to form chains. The Sr coordination chains are packed into layers, which are stacked by van der Waals interactions. Poly[-aqua-diaquadi--malonato-distrontium(II)], [Sr2(C3H2O4)2(H2O)3]n, crystallizes with nine-coordinated Sr atoms three-dimensionally interconnected into a framework structure. One...... of the two crystallographically independent water molecules is located on a twofold axial site. catena-Poly[[diaqua(ascorbato)strontium(II)]--ascorbato], [Sr(C6H7O6)2(H2O)2]n, crystallizes with isolated eight-coordinated Sr polyhedra. One of the ascorbate ligands bridges two Sr atoms, forming zigzag...

15α,20β-Dihydroxy-6β-methoxy-6,7-seco-6,20-epoxy-1,7-olide-ent-kaur-16-ene

Directory of Open Access Journals (Sweden)

Fu-Lin Yan

2010-04-01

Full Text Available The title compound, C21H30O6, a natural ent-kaurane diterpenoid, was obtained from the medicinal plant Isodon serra. The five rings in the molecule exhibit the expected cis and trans junctions. The three six-membered rings adopt chair, twist-boat and boat conformations, while two five-membered rings adopt envelope conformations. There are two molecules in the asymmetric unit, related by a non-crystallographic twofold screw axis; the main difference is in the different degrees of distortion of ring B. In the crystal, the molecules are linked by intermolecular O—H...O hydrogen bonds, forming chains along the b axis.

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

The Redistributive Impact of Restrictive Measures on EU Members: Winners and Losers from Imposing Sanctions on Russia

NARCIS (Netherlands)

Giumelli, Francesco

2017-01-01

EU sanctions on Russia created concerns among its members. It is well known that sanctions impose a cost on their targets as well as on the senders, as lamented by European governments, but the costs of EU sanctions on its members have not been fully explored. This article intends to fill this gap

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.

29 CFR 471.14 - What sanctions and penalties may be imposed for noncompliance, and what procedures will the...

Science.gov (United States)

2010-07-01

... LABOR NOTIFICATION OF EMPLOYEE RIGHTS UNDER FEDERAL LABOR LAWS OBLIGATIONS OF FEDERAL CONTRACTORS AND SUBCONTRACTORS; NOTIFICATION OF EMPLOYEE RIGHTS UNDER FEDERAL LABOR LAWS General Enforcement; Compliance Review... 29 Labor 2 2010-07-01 2010-07-01 false What sanctions and penalties may be imposed for...

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.

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.

A simple method to impose rotations and concentrated moments on ANC beams

International Nuclear Information System (INIS)

Romero, Ignacio; Arribas, Juan J.

2009-01-01

Recently introduced ANC beam elements furnish a simple formulation that allows to solve nonlinear problems of beams, including those with large displacements and strains, as well as complex nonlinear (inelastic) materials. The success and simplicity of these finite elements is mainly due to the fact that the only nodal degrees of freedom that they employ are displacements, and rotations are thus completely avoided. This in turn makes it very difficult to apply concentrated moments or to impose rotations at specific nodes of a finite element mesh. In this article, we present a simple enhancement to this beam formulation that allows to apply these two types of boundary conditions in a simple manner, making ANC beam elements more versatile for both multibody and structural applications

Genesis of diamond inclusions: An integrated cathodoluminescence (CL) and Electron backscatter diffraction (EBSD) study on eclogitic and peridotitic inclusions and their diamond host.

Science.gov (United States)

van den Heuvel, Quint; Matveev, Sergei; Drury, Martyn; Gress, Michael; Chinn, Ingrid; Davies, Gareth

2017-04-01

Diamond inclusions are potentially fundamental to understanding the formation conditions of diamond and the volatile cycles in the deep mantle. In order to fully understand the implications of the compositional information recorded by inclusions it is vital to know whether the inclusions are proto-, syn-, or epigenetic and the extent to which they have equilibrated with diamond forming fluids. In previous studies, the widespread assumption was made that the majority of diamond inclusions are syngenetic, based upon observation of cubo-octahedral morphology imposed on the inclusions. Recent work has reported the crystallographic relationship between inclusions and the host diamond to be highly complex and the lack of crystallographic relationships between inclusions and diamonds has led some to question the significance of imposed cubo-octahedral morphology. This study presents an integrated EBSD and CL study of 9 diamonds containing 20 pyropes, 2 diopsides, 1 forsterite and 1 rutile from the Jwaneng and Letlhakane kimberlite clusters, Botswana. A new method was developed to analyze the crystallographic orientation of the host diamond and the inclusions with EBSD. Diamonds plates were sequentially polished to expose inclusions at different levels in the diamond. CL imaging at different depths was performed in order to produce a 3D view of diamond growth zones around the inclusions. Standard diamond polishing techniques proved too aggressive for silicate inclusions as they were damaged to such a degree that EBSD measurements on the inclusions were impossible. The inclusions were milled with a Ga+ focused ion beam (FIB) at a 12° angle to clean the surface for EBSD measurements. Of the 24 inclusions, 9 have an imposed cubo-octahedral morphology. Of these inclusions, 6 have faces orientated parallel to diamond growth zones and/or appear to have nucleated on a diamond growth surface, implying syngenesis. In contrast, other diamonds record resorption events such that

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)

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

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.

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

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

The disciplined healthcare professional: a qualitative interview study on the impact of the disciplinary process and imposed measures in the Netherlands.

Science.gov (United States)

Verhoef, Lise M; Weenink, Jan-Willem; Winters, Sjenny; Robben, Paul B M; Westert, Gert P; Kool, Rudolf B

2015-11-25

It is known that doctors who receive complaints may have feelings of anger, guilt, shame and depression, both in the short and in the long term. This might lead to functional impairment. Less is known about the impact of the disciplinary process and imposed measures. Previous studies of disciplinary proceedings have mainly focused on identifying characteristics of disciplined doctors and on sentencing policies. Therefore, the aim of this study is to explore what impact the disciplinary process and imposed measures have on healthcare professionals. Semistructured interview study, with purposive sampling and inductive qualitative content analysis. 16 healthcare professionals (9 medical specialists, 3 general practitioners, 2 physiotherapists and 2 psychologists) that were sanctioned by the disciplinary tribunal. The Netherlands. Professionals described feelings of misery and insecurity both during the process as in its aftermath. Furthermore, they reported to fear receiving new complaints and provide care more cautiously after the imposed measure. Factors that may enhance psychological and professional impact are the publication of measures online and in newspapers, media coverage, the feeling of treated as guilty before any verdict has been reached, and the long duration of the process. This study shows that the disciplinary process and imposed measures can have a profound psychological and professional impact on healthcare professionals. Although a disciplinary measure is meant to have a corrective effect, our results suggest that the impact that is experienced by professionals might hamper optimal rehabilitation afterwards. Therefore, organising emotional support should be considered during the disciplinary process and in the period after the verdict. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

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), .

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

Prediction of deformation textures in asymmetric rolling of aluminium alloys

OpenAIRE

Shore, Diarmuid; Nguyen-Minh, Tuan; Kestens, Leo; Van Bael, Albert

2015-01-01

Asymmetric cold rolling (ASR) has been shown to have potential to improve the formability of aluminium sheet alloys in deep drawing by increasing the normal plastic anisotropy, mainly as a result of the additional shear strains it imposes and the consequent alteration of the crystallographic texture. It is generally found that the process produces shear strains that vary across the sheet thickness, resulting in heterogeneity of the texture and related properties. While it may be a typical des...

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.

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

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.

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.

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

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

Effects of Experimentally Imposed Noise on Task Performance of Black Children Attending Day Care Centers Near Elevated Subway Trains.

Science.gov (United States)

Hambrick-Dixon, Priscilla Janet

1986-01-01

Investigates whether an experimentally imposed 80dB (A) noise affected psychomotor, serial memory words and pictures, incidental memory, visual recall, paired associates, perceptual learning, and coding performance of five-year-old Black children attending day care centers near and far from elevated subways. (HOD)

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.

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.

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

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

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

Heterología. La ciencia (imposible de los residuos violentos

Directory of Open Access Journals (Sweden)

Sergio Tonkonoft

2015-01-01

Full Text Available EI presente trabajo busca mostrar que en la obra de Bataille existe una teoría social general, articulada en torno a la noción de lo sagrado. Nuestra hipótesis es que Bataille profundizó y generalizó d movimiento iniciado por Durkheim, quien postula la sintaxis de lo sagrado arcaico como la parte fundamental de la gramática social, pero interpretando este legado a la luz del concepto de multitud, entendido como el otro nombre de la economía general de las pasiones colectivas. Para dlo, se sirvió de dementos deI psicoanálisis y la fenomenología alemana, produciendo la teoría original dd lazo social, su estructuración y sus dinâmicas, con las que reformuló la idea durkheimniana de lo sagrado y procedió a analizar los malestares de su época. Dada la antropología trágica que enmarcó esta empresa intelectual, resultó de ello la teoría social transgredida o imposible que lleva eI nombre de heterología.

Challenges imposed by International Environmental Law to Classical International Law

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Fabian Augusto Cárdenas Castañeda

2010-05-01

Full Text Available The emergence of international environmental law has produced important challenges to the very foundations of public international law. Traditional concepts such as state sovereignty, subjects of international law, and the early perspectives of national security are being transformed. The needs of the contemporary international society differ from the ones of the Wesphalian conception, situations which clearly explains the raise of alternative views for the understanding of the current dynamics of international law, where concepts like res communis, common concerns and simply “commons” take a privileged place in the study of international law. The foregoing has been strengthened by the international development of the so called erga ommnes obligations, label which is being used by international environmental law as the perfect explanation of its own existence. This academic article presents and studies the abovementioned concepts trying to compare what international law used to be before the emergence of international environmental law and what it is and what it should be in order to attend the developments and challenges imposed by the contemporary international society, particularly by international environmental law, a new fi eld of the corpus juris of public international law.

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.

Poly[[diaqua-μ6-succinato-di-μ5-succinato-didysprosium(III] monohydrate

Directory of Open Access Journals (Sweden)

Wei Xu

2011-07-01

Full Text Available The title compound, {[Dy2(C4H4O43(H2O2]·H2O}n, is isostructural with other lanthanide succinates of the same formula. The DyIII atom is nine-coordinated in a tricapped trigonal–prismatic environment by eight O atoms, derived from six carboxylate groups and a water molecule. One of the independent succinate anions is located about a crystallographic inversion center and the uncoordinated water molecule lies on a twofold axis. The crystal structure comprises edge-shared DyO9 polyhedra linked by succinate bridges, forming a three-dimensional network architecture. Intra- and intermolecular O—H...O hydrogen bonds are present in the crystal structure.

4-(Prop-2-yn-1-yloxybenzene-1,2-dicarbonitrile

Directory of Open Access Journals (Sweden)

Yee Jan Chin

2012-07-01

Full Text Available In the title compound, C11H6N2O, the complete molecule is generated by the application of crystallographic twofold symmetry (the molecule is disordered about this axis. The prop-2-yn-1-yl residue is slightly twisted out of the plane of the benzene ring [C—O—C—C torsion angle = 173.1 (3°] and is orientated away from the nitrile substituents. In the crystal, supramolecular chains along the a axis, arising from C—H...N interactions, are connected into stacks along the c axis by π–π interactions between the benzene rings [centroid–centroid distance = 3.6978 (6 Å = length of the c axis].

Dipropyl 3,6-diphenyl-1,2-dihydro-1,2,4,5-tetrazine-1,2-dicarboxylate.

Science.gov (United States)

Rao, Guo-Wu; Hu, Wei-Xiao

2003-05-01

The title compound, C(22)H(24)N(4)O(4), was prepared from propyl chloroformate and 3,6-diphenyl-1,2-dihydro-s-tetrazine. This reaction yields the title compound rather than dipropyl 3,6-diphenyl-1,4-dihydro-s-tetrazine-1,4-dicarboxylate. The 2,3-diazabutadiene group in the central six-membered ring is not planar; the C=N double-bond length is 1.285 (2) A, and the average N-N single-bond length is 1.401 (3) A, indicating a lack of conjugation. The ring has a twist conformation, in which adjacent N atoms lie +/- 0.3268 (17) A from the plane of the ring. The molecule has twofold crystallographic symmetry.

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.

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

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).

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)

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.

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

Plasma response to sustainment with imposed-dynamo current drive in HIT-SI and HIT-SI3

Science.gov (United States)

Hossack, A. C.; Jarboe, T. R.; Chandra, R. N.; Morgan, K. D.; Sutherland, D. A.; Penna, J. M.; Everson, C. J.; Nelson, B. A.

2017-07-01

The helicity injected torus—steady inductive (HIT-SI) program studies efficient, steady-state current drive for magnetic confinement plasmas using a novel experimental method. Stable, high-beta spheromaks have been sustained using steady, inductive current drive. Externally induced loop voltage and magnetic flux are oscillated together so that helicity and power injection are always positive, sustaining the edge plasma current indefinitely. Imposed-dynamo current drive (IDCD) theory further shows that the entire plasma current is sustained. The method is ideal for low aspect ratio, toroidal geometries with closed flux surfaces. Experimental studies of spheromak plasmas sustained with IDCD have shown stable magnetic profiles with evidence of pressure confinement. New measurements show coherent motion of a stable spheromak in response to the imposed perturbations. On the original device two helicity injectors were mounted on either side of the spheromak and the injected mode spectrum was predominantly n  =  1. Coherent, rigid motion indicates that the spheromak is stable and a lack of plasma-generated n  =  1 energy indicates that the maximum q is maintained below 1 during sustainment. Results from the HIT-SI3 device are also presented. Three inductive helicity injectors are mounted on one side of the spheromak flux conserver. Varying the relative injector phasing changes the injected mode spectrum which includes n  =  2, 3, and higher modes.

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

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

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.)

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}.

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.

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.

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

(Acetonitrile{2-[bis(pyridin-2-ylmethyl-κ2Namino-κN]-N-(2,6-dimethylphenylacetamide-κO}(perchlorato-κOzinc (acetonitrile{2-[bis(pyridin-2-ylmethyl-κ2Namino-κN]-N-(2,6-dimethylphenylacetamide-κO}zinc tris(perchlorate

Directory of Open Access Journals (Sweden)

Ove Alexander Høgmoen Åstrand

2013-02-01

Full Text Available In the title salt, [Zn(C22H24N4O(CH3CN][Zn(ClO4(C22H24N4O(CH3CN](ClO43, two differently coordinated zinc cations occur. In the first complex, the metal ion is coordinated by the N,N′,N′′,O-tetradentate acetamide ligand and an acetonitrile N atom, generating an approximate trigonal–bipyramidal coordination geometry, with the O atom in an equatorial site and the acetonitrile N atom in an axial site. In the second complex ion, a perchlorate ion is also bonded to the zinc ion, generating a distorted trans-ZnO2N4 octahedron. Of the uncoordinating perchlorate ions, one lies on a crystallographic twofold axis and one lies close to a twofold axis and has a site occupancy of 0.5. N—H...O and N—H...(O,O hydrogen bonds are observed in the crystal. Disordered solvent molecules occupy about 11% of the unit-cell volume; their contribution to the scattering was removed with the SQUEEZE routine of the PLATON program [Spek (2009. Acta Cryst. D65, 148–155.].

Zeeman spectroscopy of Zn-H complex in germanium

International Nuclear Information System (INIS)

Prabakar, J.P.C.; Vickers, R.E.M.; Fisher, P.

1998-01-01

Full text: A divalent substitutional zinc atom in germanium complexed with an interstitial hydrogen atom gives rise to a monovalent acceptor of trigonal symmetry. The axial nature of this complex splits the four-fold degenerate states associated with substitutional point defects into two two-fold degenerate states. Zeeman spectra of the Zn-H complex have been observed for B along and crystallographic directions in the Voigt configuration using linearly polarised radiation. Spectra of the C and D lines for B ≤ 2 Tesla are essentially identical to those of these lines of group III impurities; here B is the field strength. At all fields, splitting of the excited state of the D lines is identical to that for group III acceptors in germanium. The magnetic field dependence of the D components for both E parallel B and E perpendicular B and the selection rules demand that only one of the two two-fold 1s-like energy levels is occupied at the temperatures used instead of both. The results confirm piezospectroscopic studies which demonstrated that the axes of the complexes are along the four covalent bond directions of the host

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.

A new polymorph of magnesium oxalate dihydrate

Directory of Open Access Journals (Sweden)

Xue-An Chen

2008-07-01

Full Text Available In the asymmetric unit of the title compound, catena-poly[[diaquamagnesium(II]-μ-oxalato], [Mg(C2O4(H2O2]n, there is one Mg atom in an octahedral coordination with site symmetry 222, a unique C atom of the oxalate anion lying on a twofold axis, an O atom of the anion in a general position and a water O atom at a site with imposed twofold rotation symmetry. The Mg2+ ions are ligated by water molecules and bridged by the anions to form chains that are held together by O—H...O hydrogen bonds. The structure of the title compound has already been reported in a different space group [Lagier, Pezerat & Dubernat (1969. Rev. Chim. Miner. 6, 1081–1093; Levy, Perrotey & Visser (1971. Bull. Soc. Chim. Fr. pp. 757–761].

Protein Homeostasis Imposes a Barrier on Functional Integration of Horizontally Transferred Genes in Bacteria.

Science.gov (United States)

Bershtein, Shimon; Serohijos, Adrian W R; Bhattacharyya, Sanchari; Manhart, Michael; Choi, Jeong-Mo; Mu, Wanmeng; Zhou, Jingwen; Shakhnovich, Eugene I

2015-10-01

Horizontal gene transfer (HGT) plays a central role in bacterial evolution, yet the molecular and cellular constraints on functional integration of the foreign genes are poorly understood. Here we performed inter-species replacement of the chromosomal folA gene, encoding an essential metabolic enzyme dihydrofolate reductase (DHFR), with orthologs from 35 other mesophilic bacteria. The orthologous inter-species replacements caused a marked drop (in the range 10-90%) in bacterial growth rate despite the fact that most orthologous DHFRs are as stable as E.coli DHFR at 37°C and are more catalytically active than E. coli DHFR. Although phylogenetic distance between E. coli and orthologous DHFRs as well as their individual molecular properties correlate poorly with growth rates, the product of the intracellular DHFR abundance and catalytic activity (kcat/KM), correlates strongly with growth rates, indicating that the drop in DHFR abundance constitutes the major fitness barrier to HGT. Serial propagation of the orthologous strains for ~600 generations dramatically improved growth rates by largely alleviating the fitness barriers. Whole genome sequencing and global proteome quantification revealed that the evolved strains with the largest fitness improvements have accumulated mutations that inactivated the ATP-dependent Lon protease, causing an increase in the intracellular DHFR abundance. In one case DHFR abundance increased further due to mutations accumulated in folA promoter, but only after the lon inactivating mutations were fixed in the population. Thus, by apparently distinguishing between self and non-self proteins, protein homeostasis imposes an immediate and global barrier to the functional integration of foreign genes by decreasing the intracellular abundance of their products. Once this barrier is alleviated, more fine-tuned evolution occurs to adjust the function/expression of the transferred proteins to the constraints imposed by the intracellular

Protein Homeostasis Imposes a Barrier on Functional Integration of Horizontally Transferred Genes in Bacteria.

Directory of Open Access Journals (Sweden)

Shimon Bershtein

2015-10-01

Full Text Available Horizontal gene transfer (HGT plays a central role in bacterial evolution, yet the molecular and cellular constraints on functional integration of the foreign genes are poorly understood. Here we performed inter-species replacement of the chromosomal folA gene, encoding an essential metabolic enzyme dihydrofolate reductase (DHFR, with orthologs from 35 other mesophilic bacteria. The orthologous inter-species replacements caused a marked drop (in the range 10-90% in bacterial growth rate despite the fact that most orthologous DHFRs are as stable as E.coli DHFR at 37°C and are more catalytically active than E. coli DHFR. Although phylogenetic distance between E. coli and orthologous DHFRs as well as their individual molecular properties correlate poorly with growth rates, the product of the intracellular DHFR abundance and catalytic activity (kcat/KM, correlates strongly with growth rates, indicating that the drop in DHFR abundance constitutes the major fitness barrier to HGT. Serial propagation of the orthologous strains for ~600 generations dramatically improved growth rates by largely alleviating the fitness barriers. Whole genome sequencing and global proteome quantification revealed that the evolved strains with the largest fitness improvements have accumulated mutations that inactivated the ATP-dependent Lon protease, causing an increase in the intracellular DHFR abundance. In one case DHFR abundance increased further due to mutations accumulated in folA promoter, but only after the lon inactivating mutations were fixed in the population. Thus, by apparently distinguishing between self and non-self proteins, protein homeostasis imposes an immediate and global barrier to the functional integration of foreign genes by decreasing the intracellular abundance of their products. Once this barrier is alleviated, more fine-tuned evolution occurs to adjust the function/expression of the transferred proteins to the constraints imposed by the

Discrete ambiguities in CP-violating asymmetries in B decays

International Nuclear Information System (INIS)

London, David

1998-01-01

The CP-angles α, β and γ can be extracted from CP-violating asymmetries in the B system, but only up to discrete ambiguities. These discrete ambiguities make it difficult to determine with certainty whether or not new physics is present. I show that, if the condition α+β+γ=π is imposed, there remains a twofold ambiguity in the CP-angle set (α,β,γ), and I discuss ways to cleanly resolve this final discrete ambiguity

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.

ACID SPLASH: QISAS PUNISHMENT TO BE IMPOSED AGAINST THE OFFENDER

Directory of Open Access Journals (Sweden)

Mohammed Farid Huzaimi

2013-02-01

Full Text Available In Islamic countries, there are cases where a court has given punishment to an acid splasher to be punished by acid as well. In 2004, an Iranian woman was blinded with acid by her suitor for turning down his marriage proposal. Four years later, the Iranian court sentenced the offender to be blinded in both eyes for taking away the woman’s sight under the retribution principle permitted under Iran’s Islamic law. This case’s decision has regularly been objected as the punishment seems inhuman. This paper will discuss in detail the nature of the offence and the punishment imposed in Islamic perspective. Terdapat beberapa kasus di negara-negara Islam di mana pengadilan memberikan hukuman pembalasan terhadap terdakwa yang menyiram cairan asam ke tubuh orang lain. Pada tahun 2004, seorang perempuan Iran dibutakan dengan asam oleh peminangnya setelah si perempuan menolak lamaran pria tersebut. Empat tahun setelahnya, pengadilan di Iran memutuskan untuk menghukum pria tersebut dengan hukuman yang sama, yaitu dibutakan dengan asam. Hukuman ini dijatuhkan dengan dasar asas retribusi menurut hukum Islam di Iran. Putusan hakim dalam kasus ini telah menuai kritik karena hukuman tersebut dianggap tidak berperikemanusiaan. Artikel ini akan membahas lebih dalam tentang perbuatan menyiram cairan asam dan hukuman pembalasan menurut perspektif Islam.

The corporation and the community: Credibility, legitimacy, and imposed risk

International Nuclear Information System (INIS)

Wade, C.; Rosenthal, I.

1991-10-01

In this age of rapid changes, large segments of society no longer trust any institution or authority in regard to pronouncements on what is safe. Because of this distrust, the public has demanded and obtained increased rights for individuals to intervene directly in decisions affecting them. Rosenthal warns that an organization that just fulfills its legal requirements for safety is no longer doing enough. Industry leaders must work toward re-establishing credibility by identifying persons who are potentially at risk as a result of industry activities, involving them in the communication process, and justifying the firm's social benefits. Seeking social legitimacy, chemical manufacturers have formed self-assessment groups and community councils, which have reaped unexpected benefits but have forced them to deal with issues they would have preferred to avoid. To industry leaders who contend that these types of activities are not worth the effort, Rosenthal presents a timely warning. Government and business must reduce public concerns significantly and make stakeholders more willing to tolerate imposed risk because of perceived benefits. It the public's concern is not reduced, we will all be required to make greater and greater investments in an inefficient and largely fruitless pursuit of absolute safety. 16 refs

The corporation and the community: Credibility, legitimacy, and imposed risk

Energy Technology Data Exchange (ETDEWEB)

Wade, C. (ed.) (Los Alamos National Lab., NM (United States)); Rosenthal, I. (Pennsylvania Univ., Philadelphia, PA (United States). Center for Risk and Decision Processes)

1991-10-01

In this age of rapid changes, large segments of society no longer trust any institution or authority in regard to pronouncements on what is safe. Because of this distrust, the public has demanded and obtained increased rights for individuals to intervene directly in decisions affecting them. Rosenthal warns that an organization that just fulfills its legal requirements for safety is no longer doing enough. Industry leaders must work toward re-establishing credibility by identifying persons who are potentially at risk as a result of industry activities, involving them in the communication process, and justifying the firm's social benefits. Seeking social legitimacy, chemical manufacturers have formed self-assessment groups and community councils, which have reaped unexpected benefits but have forced them to deal with issues they would have preferred to avoid. To industry leaders who contend that these types of activities are not worth the effort, Rosenthal presents a timely warning. Government and business must reduce public concerns significantly and make stakeholders more willing to tolerate imposed risk because of perceived benefits. It the public's concern is not reduced, we will all be required to make greater and greater investments in an inefficient and largely fruitless pursuit of absolute safety. 16 refs.

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.

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

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...

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

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.

Evaluation of cognitive loads imposed by traditional paper-based and innovative computer-based instructional strategies.

Science.gov (United States)

Khalil, Mohammed K; Mansour, Mahmoud M; Wilhite, Dewey R

2010-01-01

Strategies of presenting instructional information affect the type of cognitive load imposed on the learner's working memory. Effective instruction reduces extraneous (ineffective) cognitive load and promotes germane (effective) cognitive load. Eighty first-year students from two veterinary schools completed a two-section questionnaire that evaluated their perspectives on the educational value of a computer-based instructional program. They compared the difference between cognitive loads imposed by paper-based and computer-based instructional strategies used to teach the anatomy of the canine skeleton. Section I included 17 closed-ended items, rated on a five-point Likert scale, that assessed the use of graphics, content, and the learning process. Section II included a nine-point mental effort rating scale to measure the level of difficulty of instruction; students were asked to indicate the amount of mental effort invested in the learning task using both paper-based and computer-based presentation formats. The closed-ended data were expressed as means and standard deviations. A paired t test with an alpha level of 0.05 was used to determine the overall mean difference between the two presentation formats. Students positively evaluated their experience with the computer-based instructional program with a mean score of 4.69 (SD=0.53) for use of graphics, 4.70 (SD=0.56) for instructional content, and 4.45 (SD=0.67) for the learning process. The mean difference of mental effort (1.50) between the two presentation formats was significant, t=8.26, p≤.0001, df=76, for two-tailed distribution. Consistent with cognitive load theory, innovative computer-based instructional strategies decrease extraneous cognitive load compared with traditional paper-based instructional strategies.

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.

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.

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.

Wind turbine blade vibration at standstill conditions — the effect of imposing lag on the aerodynamic response of an elastically mounted airfoil

DEFF Research Database (Denmark)

Skrzypinski, Witold Robert; Gaunaa, Mac

2015-01-01

The present study investigated physical phenomena related to stall-induced vibrations potentially existing on wind turbine blades at standstill conditions. The study considered two-dimensional airfoil sections while it omitted three-dimensional effects. In the study, a new engineering-type...... computational model for the aeroelastic response of an elastically mounted airfoil was used to investigate the influence of temporal lag in the aerodynamic response on the aeroelastic stability in deep stall. The study indicated that even a relatively low lag significantly increases the damping of the model....... A comparison between the results from a model with lag imposed on all force components with the results from a model with lag imposed exclusively on the lift showed only marginal difference between the damping in the two cases. A parameter study involving positions of the elastic hinge point and the center...

Optimal Placement of Actors in WSANs Based on Imposed Delay Constraints

Directory of Open Access Journals (Sweden)

Chunxi Yang

2014-01-01

Full Text Available Wireless Sensor and Actor Networks (WSANs refer to a group of sensors and actors linked by wireless medium to probe environment and perform specific actions. Such certain actions should always be taken before a deadline when an event of interest is detected. In order to provide such services, the whole monitor area is divided into several virtual areas and nodes in the same area form a cluster. Clustering of the WSANs is often pursued to give that each actor acts as a cluster-head. The number of actors is related to the size and the deployment of WSANs cluster. In this paper, we find a method to determine the accurate number of actors which enables them to receive data and take actions in an imposed time-delay. The k-MinTE and the k-MaxTE clustering algorithm are proposed to form the minimum and maximum size of cluster, respectively. In those clustering algorithms, actors are deployed in such a way that sensors could route data to actors within k hops. Then, clusters are arranged by the regular hexagon. At last, we evaluate the placement of actors and results show that our approach is effective.

Poly[[diaqua-μ6-succinato-di-μ5-succinato-didysprosium(III)] mono­hydrate

Science.gov (United States)

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

2011-01-01

The title compound, {[Dy2(C4H4O4)3(H2O)2]·H2O}n, is isostructural with other lanthanide succinates of the same formula. The DyIII atom is nine-coordinated in a tricapped trigonal–prismatic environment by eight O atoms, derived from six carboxyl­ate groups and a water mol­ecule. One of the independent succinate anions is located about a crystallographic inversion center and the uncoordinated water mol­ecule lies on a twofold axis. The crystal structure comprises edge-shared DyO9 polyhedra linked by succinate bridges, forming a three-dimensional network architecture. Intra- and inter­molecular O—H⋯O hydrogen bonds are present in the crystal structure. PMID:21836969

Bis[2-(2-pyridylmethyleneaminobenzenesulfonato-κ3N,N′,O]cadmium(II dihydrate

Directory of Open Access Journals (Sweden)

Miao Ou-Yang

2008-11-01

Full Text Available The title complex, [Cd(Paba2]·2H2O or [Cd(C12H9N2O3S2]·2H2O, was synthesized by the reaction of the potassium salt of 2-(2-pyridylmethyleneaminobenzenesulfonic acid (PabaK with CdCl2·2.5H2O in methanol. The CdII atom lies on a crystallographic twofold axis and is coordinated by four N atoms and two O atoms from two deprotonated tridentate 2-(2-pyridylmethyleneaminobenzenesulfonate ligands in a slightly distorted octahedral environment. There are extensive hydrogen bonds of the type O—H...O between the uncoordinated water molecules and the sulfonate O atoms, through which the complex forms a layered structure parallel to (001.

Crystal structure of the borabenzene–2,6-lutidine adduct

Directory of Open Access Journals (Sweden)

Lauri Kivijärvi

2015-12-01

Full Text Available In the title compound, C12H14BN, the complete molecule 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 borabenzene 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 molecule. 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 molecules.

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.

Nb{sub 2}OsB{sub 2}, with a new twofold superstructure of the U{sub 3}Si{sub 2} type: Synthesis, crystal chemistry and chemical bonding

Energy Technology Data Exchange (ETDEWEB)

Mbarki, Mohammed; Touzani, Rachid St.; Fokwa, Boniface P.T., E-mail: boniface.fokwa@ac.rwth-aachen.de

2013-07-15

The new ternary metal-rich boride, Nb{sub 2}OsB{sub 2}, was synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The compound was characterized from single-crystal X-ray data and EDX measurements. It crystallizes as a new superstructure (space group P4/mnc, no. 128) of the tetragonal U{sub 3}Si{sub 2}-structure type with lattice parameters a=5.922(1) Å and c=6.879(2) Å. All of the B atoms are involved in B{sub 2} dumbbells with B–B distances of 1.89(4) Å. Structure relaxation using VASP (Vienna ab intio Simulation Package) has confirmed the space group and the lattice parameters. According to electronic structure calculations (TB–LMTO–ASA), the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic Os–B, Nb–B and Nb–Os bonds are also found: These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of this new phase. The density of state at the Fermi level predicts metallic behavior, as expected, from this metal-rich boride. - Graphical abstract: Nb{sub 2}OsB{sub 2} is, to the best of our knowledge, the first fully characterized phase in the ternary Nb–Os–B system. It crystallizes (space group P4/mnc, 128) with a new twofold superstructure of the U{sub 3}Si{sub 2} structure type (space group P4/mbm, 127), and is therefore the first boride in this structure family crystallizing with a superstructure of the U{sub 3}Si{sub 2} structure type. We show that the distortions leading to this superstructure occurs mainly in the Nb-layer, which tries to accommodate the large osmium atoms. The consequence of this puckering is the building osmium dumbbells instead of chains along [001]. - Highlights: • First compound in the Nb–Os–B system. • New twofold superstructure of U{sub 3}Si{sub 2} structure type. • Puckering of Nb-layer responsible for superstructure occurrence. • Chemical bonding studied

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

OpenAIRE

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

2011-01-01

In the title ion-pair complex, (C10H10NO)2[Ni(C4N2S2)2]·2H2O, the anion has crystallographically imposed centre of symmetry. The NiII atom exhibits a slightly distorted square-planar coordination geometry. In the crystal, the water molecule 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)&#...

Crystallographic orientations and electrical properties of Bi sub 3 sub . sub 4 sub 7 La sub 0. sub 8 sub 5 Ti sub 3 O sub 1 sub 2 thin films on Pt/Ti/SiO sub 2 /Si and Pt/SiO sub 2 /Si substrates

CERN Document Server

Ryu, S O; Lee, W J

2003-01-01

We report on the crystallization and electrical properties of Bi sub 3 sub . sub 4 sub 7 La sub 0 sub . sub 8 sub 5 Ti sub 3 O sub 1 sub 2 (BLT) thin films for possible ferroelectric non-volatile memory applications. The film properties were found to be strongly dependent on process conditions especially on the intermediate heat treatment conditions. The crystallographic orientation of the films showed sharp changes at the intermediate rapid thermal annealing (RTA) temperature of 450degC. Below 450degC, BLT thin films have (117) orientation while they have preffered c-axis orientation above 450degC. We found that RTA conditions of the first coating layer play a major role in determining the entire crystallographic orientation of the films. The films also showed of ferroelectric hysterisis behavior strongly dependent on RTA treatment. In fact, the remanent polarization of Bi sub 3 sub . sub 4 sub 6 sub 5 La sub 0 sub . sub 8 sub 5 Ti sub 3 O sub 1 sub 2 thin films having (001) preferred crystallographic orient...

The disciplined healthcare professional: a qualitative interview study on the impact of the disciplinary process and imposed measures in the Netherlands

NARCIS (Netherlands)

Verhoef, L.M.; Weenink, J.W.; Winters, S.; Robben, P.B.; Westert, G.P.; Kool, R.B.

2015-01-01

OBJECTIVE: It is known that doctors who receive complaints may have feelings of anger, guilt, shame and depression, both in the short and in the long term. This might lead to functional impairment. Less is known about the impact of the disciplinary process and imposed measures. Previous studies of

Tribal communities and coal in Northeast India: The politics of imposing and resisting mining bans

International Nuclear Information System (INIS)

McDuie-Ra, Duncan; Kikon, Dolly

2016-01-01

Bans on coal mining have been implemented in two tribal majority states in India's north-east frontier; Nagaland and Meghalaya. In Nagaland the state government imposed the ban in an attempt to capture control of coal extraction and trade, while in Meghalaya India's National Green Commission imposed the ban over concern for the environment and labour conditions. In both cases local communities have opposed the bans, and in some areas resumed mining under the authority of tribal councils and powerful civil society actors. In this paper we explore the politics of coal extraction that resulted in these bans and the response of communities and authorities. In doing so we made three main arguments that contribute to understanding of coal and communities in frontier regions where state control is partial and the legacy of armed conflict is powerful. First, in both locations the majority of the coal mining activity has been initiated and managed by members of tribal communities rather than profit-driven outsiders. Second, in contrast to other contexts in India (notably Orissa and Jharkhand) where large state or private enterprises seek to modify the law to enable coal extraction, in Nagaland and Meghalaya it has been communities that resent and challenge state and national laws being applied to their lands. Third, the right to extract coal is connected to the right of tribal communities to determine what happens on their lands. - Highlights: • Tribal communities initiate and manage coal mining in Nagaland and Meghalaya. • Laws banning coal extraction have been challenged and resisted by local communities. • The right to extract coal is tied to protecting tribal land rights. • Tribal autonomy in coal policy is progressive, yet enables capture by local elites. • Where there has been regulation of coal mining it has come from unexpected sources.

Evaluation of the conditions imposed by the fracture surface geometry on water seepage through fractured porous media

International Nuclear Information System (INIS)

Fuentes, Nestor O.; Faybishenko, B.

2003-01-01

In order to determine the geometric patterns of the fracture surfaces that imposes conditions on the fluid flow through fractured porous media, a series a fracture models have been analyzed using the RIMAPS technique and the variogram method. Results confirm that the main paths followed by the fluid channels are determined by the surface topography and remain constant during water seepage evolution. Characteristics scale lengths of both situations: fracture surface and the flow of water, are also found. There exists a relationship between the scale lengths corresponding to each situation. (author)

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

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.

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.

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

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

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.

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.

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.

How Are Distributed Groups Affected by an Imposed Structuring of their Decision-Making Process?

DEFF Research Database (Denmark)

Lundell, Anders Lorentz; Hertzum, Morten

2011-01-01

Groups often suffer from ineffective communication and decision making. This experimental study compares distributed groups solving a preference task with support from either a communication system or a system providing both communication and a structuring of the decision-making process. Results...... show that groups using the latter system spend more time solving the task, spend more of their time on solution analysis, spend less of their time on disorganized activity, and arrive at task solutions with less extreme preferences. Thus, the type of system affects the decision-making process as well...... as its outcome. Notably, the task solutions arrived at by the groups using the system that imposes a structuring of the decision-making process show limited correlation with the task solutions suggested by the system on the basis of the groups’ explicitly stated criteria. We find no differences in group...

Imposed Stories: Prisoner Self-narratives in the Criminal Justice System in New South Wales, Australia

Directory of Open Access Journals (Sweden)

Maggie Hall

2016-03-01

Full Text Available This article examines the ways in which offenders are required to provide very particular accounts of themselves and to self-narrate in confined ways. Drawing on ethnographic fieldwork and interviews conducted in the New South Wales justice system, it explores how the stories that offenders are made to accept and tell about themselves often bear little relationship to their own reflections. It analyses how, despite the expectations of judges and prison authorities, these self-narratives are not products of an offender’s soul-searching concerning his past actions and experience; rather they are products of an official legal narrative being imposed on an offender whose capacity to own and enact such a narrative is already seriously compromised.

Crystallization and preliminary X-ray analysis of a RecB-family nuclease from the archaeon Pyrococcus abyssi

Energy Technology Data Exchange (ETDEWEB)

Ren, Bin, E-mail: ren@csb.ki.se [Center for Structural Biochemistry, Karolinska Institute, NOVUM, S-141 57 Huddinge (Sweden); Kuhn, Joëlle; Meslet-Cladiere, Laurence; Myllykallio, Hannu [Université Paris-Sud, Institut de Génétique et Microbiologie, Centre National de la Recherche Scientifique Unité Mixte de Recherche 8621, F-91405 Orsay CEDEX (France); Ladenstein, Rudolf [Center for Structural Biochemistry, Karolinska Institute, NOVUM, S-141 57 Huddinge (Sweden)

2007-05-01

A RecB-like nuclease from the archaeon Pyrococcus abyssi was expressed, purified and crystallized. The crystals belong to the orthorhombic space group C222{sub 1} with a = 81.5, b = 159.8, c = 100.8 Å, and a native data set was collected to 2.65 Å resolution. Nucleases are required to process and repair DNA damage in living cells. One of the best studied nucleases is the RecB protein, which functions in Escherichia coli as a component of the RecBCD enzyme complex that amends double-strand breaks in DNA. Although archaea do not contain the RecBCD complex, a RecB-like nuclease from Pyrococcus abyssi has been cloned, expressed and purified. The protein was crystallized by the sitting-drop vapour-diffusion method using polyethylene glycol 8000 as the precipitant. The crystals belong to the orthorhombic space group C222{sub 1}, with unit-cell parameters a = 81.5, b = 159.8, c = 100.8 Å. Self-rotation function and native Patterson map calculations revealed that there is a dimer in the asymmetric unit with its local twofold axis running parallel to the crystallographic twofold screw axis. The crystals diffracted to about 2 Å and a complete native data set was collected to 2.65 Å resolution.

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.

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)

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.

4-Nitroaniline–picric acid (2/1

Directory of Open Access Journals (Sweden)

Yan-jun Li

2009-10-01

Full Text Available In the title adduct, C6H3N3O7·0.5C6H6N2O2, the complete 4-nitroaniline molecule is generated by a crystallographic twofold axis with two C atoms and two N atoms lying on the axis. The molecular components are linked into two dimensional corrugated layers running parallel to the (001 plane by a combination of intermolecular N—H...O and C—H...O hydrogen bonds. The phenolic oxygen and two sets of nitro oxygen atoms in the picric acid were found to be disordered with occupancies of 0.81 (2:0.19 (2 and 0.55 (3:0.45 (3 and 0.77 (4:0.23 (4, respectively.

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.

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

Magnitude of Increased Infliximab Clearance Imposed by Anti-infliximab Antibodies in Crohn's Disease Is Determined by Their Concentration

DEFF Research Database (Denmark)

Edlund, Helena; Steenholdt, Casper; Ainsworth, Mark A

2017-01-01

in IFX clearance imposed by anti-IFX Abs has generally been evaluated using a binary classification, i.e., positive or negative. This analysis aimed to investigate if anti-IFX Ab concentrations provide a more adequate prediction of alterations in clearance. Data originated from a clinical trial on Crohn......'s disease patients with IFX treatment failure. The trial was not originally designed for pharmacokinetic analysis. Therefore, published pharmacokinetic models were utilized as priors to enable covariate investigation. The impact of anti-IFX Abs on clearance was assessed using different mathematical...

Decacarbonyl[μ4-(ethane-1,2-diyldinitrilotetrakis(methanethiolato]bis(triphenylphosphanetetrairon(2 Fe—Fe

Directory of Open Access Journals (Sweden)

Wei-Ming Gao

2012-02-01

Full Text Available In the title compound, [Fe4(C6H12N2S4(C18H15P2(CO10], the unit cell contains one molecule, which exhibits a crystallographically imposed center of symmetry. The independent Fe2S2 fragment [Fe—Fe = 2.527 (1 Å] is in a butterfly conformation, and each Fe atom displays a pseudo-square-pyramidal coordination geometry. The phosphane group occupies an apical position [Fe—P = 2.2670 (14 Å]. In the crystal, weak intermolecular C—H...O hydrogen bonds link the molecules into chains along [110].

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.

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.

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

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

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°

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

Plasma membrane NADH oxidase of maize roots responds to gravity and imposed centrifugal forces

Science.gov (United States)

Bacon, E.; Morre, D. J.

2001-01-01

NADH oxidase activities measured with excised roots of dark-grown maize (Zea mays) seedlings and with isolated plasma membrane vesicles from roots of dark-grown maize oscillated with a regular period length of 24 min and were inhibited by the synthetic auxin 2,4-dichlorophenoxyacetic [correction of dichorophenoxyacetic] acid. The activities also responded to orientation with respect to gravity and to imposed centrifugal forces. Turning the roots upside down resulted in stimulation of the activity with a lag of about 10 min. Returning the sections to the normal upright position resulted in a return to initial rates. The activity was stimulated reversibly to a maximum of about 2-fold with isolated plasma membrane vesicles, when subjected to centrifugal forces of 25 to 250 x g for 1 to 4 min duration. These findings are the first report of a gravity-responsive enzymatic activity of plant roots inhibited by auxin and potentially related to the gravity-induced growth response. c2001 Editions scientifiques et medicales Elsevier SAS.

Propulsion efficiency and imposed flow fields of a copepod jump.

Science.gov (United States)

Jiang, Houshuo; Kiørboe, Thomas

2011-02-01

Pelagic copepods jump to relocate, to attack prey and to escape predators. However, there is a price to be paid for these jumps in terms of their energy costs and the hydrodynamic signals they generate to rheotactic predators. Using observed kinematics of various types of jumps, we computed the imposed flow fields and associated energetics of jumps by means of computational fluid dynamics simulations by modeling the copepod as a self-propelled body. The computational fluid dynamics simulation was validated by particle image velocimetry data. The flow field generated by a repositioning jump quickly evolves into two counter-rotating viscous vortex rings that are near mirror image of one another, one in the wake and one around the body of the copepod; this near symmetrical flow may provide hydrodynamic camouflage because it contains no information about the position of the copepod prey within the flow structure. The flow field associated with an escape jump sequence also includes two dominant vortex structures: one leading wake vortex generated as a result of the first jump and one around the body, but between these two vortex structures is an elongated, long-lasting flow trail with flow velocity vectors pointing towards the copepod; such a flow field may inform the predator of the whereabouts of the escaping copepod prey. High Froude propulsion efficiency (0.94-0.98) was obtained for individual power stroke durations of all simulated jumps. This is unusual for small aquatic organisms but is caused by the rapidity and impulsiveness of the jump that allows only a low-cost viscous wake vortex to travel backwards.

Hidden power system inflexibilities imposed by traditional unit commitment formulations

International Nuclear Information System (INIS)

Morales-España, Germán; Ramírez-Elizondo, Laura; Hobbs, Benjamin F.

2017-01-01

Highlights: • Quality and accuracy of traditional-energy- and power-based UCs are evaluated. • Real-time performance evaluation simulating “perfect” stochastic UCs. • Ideal energy-based stochastic UC formulations impose hidden system inflexibilities. • A deterministic power-based UC may outperform an ideal energy-based stochastic UC. • Power-based UC overcomes flaws of energy-based UC: lower cost and wind curtailment. - Abstract: Approximations made in traditional day-ahead unit commitment model formulations can result in suboptimal or even infeasible schedules for slow-start units and inaccurate predictions of actual costs and wind curtailment. With increasing wind penetration, these errors will become economically more significant. Here, we consider inaccuracies from three approximations: the use of hourly intervals in which energy production from each generator is modeled as being constant; the disregarding of startup and shutdown energy trajectories; and optimization based on expected wind profiles. The results of unit commitment formulations with those assumptions are compared to models that: (1) use a piecewise-linear power profiles of generation, load and wind, instead of the traditional stepwise energy profiles; (2) consider startup/shutdown trajectories; and (3) include many possible wind trajectories in a stochastic framework. The day-ahead hourly schedules of slow-start generators are then evaluated against actual wind and load profiles using a model real-time dispatch and quick-start unit commitment with a 5 min time step. We find that each simplification usually causes expected generation costs to increase by several percentage points, and results in significant understatement of expected wind curtailment and, in some cases, load interruptions. The inclusion of startup and shutdown trajectories often yielded the largest improvements in schedule performance.

Crystallographic tilt and in-plane anisotropies of an a-plane InGaN/GaN layered structure grown by MOCVD on r-plane sapphire using a ZnO buffer

International Nuclear Information System (INIS)

Liu, H F; Chi, D Z; Liu, W; Guo, S

2016-01-01

High-resolution x-ray diffraction (HRXRD) was used to investigate the crystallographic tilts and structural anisotropies in epitaxial nonpolar a-plane InGaN/GaN grown by metal–organic chemical vapor deposition on r-plane sapphire using a ZnO buffer. The substrate had an unintentional miscut of 0.14° towards its [–4 2 2 3] axis. However, HRXRD revealed a tilt of 0.26° (0.20°) between the ZnO (GaN) (11-20) and the Al 2 O 3 (1-102) atomic planes, with the (11-20) axis of ZnO (GaN) tilted towards its c-axis, which has a difference of 163° in azimuth from that of the substrate’s miscut. Excess broadenings in the GaN/ZnO (11-20) rocking curves (RCs) were observed along its c-axis. Specific analyses revealed that partial dislocations and anisotropic in-plane strains, rather than surface-related effects, wafer curvature or stacking faults, are the dominant factors for the structural anisotropy. The orientation of the partial dislocations is most likely affected by the miscut of the substrate, e.g. via tilting of the misfit dislocation gliding planes created during island coalescences. Their Burgers vector components in the growth direction, in turn, gave rise to crystallographic tilts in the same direction as that of the excess RC-broadenings. (paper)

Crystallographic tilt and in-plane anisotropies of an a-plane InGaN/GaN layered structure grown by MOCVD on r-plane sapphire using a ZnO buffer

Science.gov (United States)

Liu, H. F.; Liu, W.; Guo, S.; Chi, D. Z.

2016-03-01

High-resolution x-ray diffraction (HRXRD) was used to investigate the crystallographic tilts and structural anisotropies in epitaxial nonpolar a-plane InGaN/GaN grown by metal-organic chemical vapor deposition on r-plane sapphire using a ZnO buffer. The substrate had an unintentional miscut of 0.14° towards its [-4 2 2 3] axis. However, HRXRD revealed a tilt of 0.26° (0.20°) between the ZnO (GaN) (11-20) and the Al2O3 (1-102) atomic planes, with the (11-20) axis of ZnO (GaN) tilted towards its c-axis, which has a difference of 163° in azimuth from that of the substrate’s miscut. Excess broadenings in the GaN/ZnO (11-20) rocking curves (RCs) were observed along its c-axis. Specific analyses revealed that partial dislocations and anisotropic in-plane strains, rather than surface-related effects, wafer curvature or stacking faults, are the dominant factors for the structural anisotropy. The orientation of the partial dislocations is most likely affected by the miscut of the substrate, e.g. via tilting of the misfit dislocation gliding planes created during island coalescences. Their Burgers vector components in the growth direction, in turn, gave rise to crystallographic tilts in the same direction as that of the excess RC-broadenings.

Crystallographic relations between face- and body-centred cubic crystals formed under near-equilibrium conditions: Observations from the Gibeon meteorite

International Nuclear Information System (INIS)

He Youliang; Godet, Stephane; Jacques, Pascal J.; Jonas, John J.

2006-01-01

The orientations of the kamacite lamellae formed from a single prior-taenite grain were measured by analysing the electron backscatter diffraction patterns obtained using scanning electron microscopy. These are shown to be close to the Kurdjumov-Sachs and Nishiyama-Wassermann relations and their intermediate, i.e., the Greninger-Troiano relation. The orientations of the α grains in the plessite regions were also measured and these were found to be continuously distributed around the Bain circles formed by the variants of the common correspondence relationships, including the Pitsch one in this case. The local misorientations between individual face- and body-centred cubic crystals along their common interfaces were measured. These can be characterized by the orientation relationships mentioned above as long as a certain amount of tolerance is allowed. Orientation variations within individual kamacite lamellae were also analysed. The crystallographic data support the view that somewhat different mechanisms are involved in the formation of Widmanstaetten structures and of the plessite in meteorites

G.M. counter and pre-determined dead time; Compteur G.M. et temps mort impose

Energy Technology Data Exchange (ETDEWEB)

Lamotte, R; Le Baud, P [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

1959-07-01

This paper is divided into two main parts. - The first section recalls the principle on which a G.M. counter works, and examines the factors which lead to inaccuracies in counting. The concept of dead time, although simple risen associated with the counter alone, becomes complicated as soon as an electronic dead time is introduced to meet the demands of a measurement or an experiment. The resulting dead time, due to the coexistence of these dead times created by a single motivating factor, shows up as a function of certain laws of probability. From the analysis of the various cases of possible combinations, the conditions which must be fulfilled by a system with pre-determined dead time may be determined. This leads to a method for measuring the dead time of a G.M. counter, and the possibility of studying the latter under the utilisation conditions foreseen. - In the second part the principle, construction and characteristics of two systems with pre-determined dead time are discussed. To conclude, a comparison of several experimental results justifies an extension of the possibilities of a G.M. counter used in conjunction with such a system. (author) [French] Deux parties essentielles scindent cet expose. - La premiere partie rappelle le principe de fonctionnement d'un compteur G.M. et examine les facteurs d'imprecisions affectant les comptages. La notion de temps mort, simple quand elle est associee au compteur seul, se complique des qu'intervient un temps mort electronique introduit pour les besoins d'une mesure ou d'une experience. Le temps mort resultant, du a la coexistence de ces temps morts engendres par une meme cause, se manifeste en fonction de certaines lois de probabilites. L'analyse des differents cas de combinaisons possibles permet de preciser les imperatifs auxquels doit repondre un systeme a temps mort impose. Il en decoule une methode de mesure du temps mort d'un compteur G.M. et la possibilite d'etudier celui-ci dans les conditions d

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.

Indecibles e imposibles de la escritura: Armonía Somers y Clarice Lispector

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Núria Girona

2013-07-01

Full Text Available Desde el psicoanálisis, el grito nos habilita una vía para abordar nuestro silencio, ese que no tiene que ver con lo audible o lo inaudible. No se trata de aislar lo no-verbal para elevar la gestualidad a un poder de paralenguaje, ni tan sólo de detectar en la presencia de ciertos elementos textuales la ausencia de lo no dicho (el socorrido blanco del papel que se maneja tipográficamente en la poesía, por ejemplo. Oponer de esta forma el silencio a la palabra respira cierta ingenuidad, como si la palabra fuera plena en sí misma. De últimas, si a la compleja madeja de lo no-dicho, lo indecible y lo inefable le añadimos “mujer”, ¿en dónde queda el silencio? Así, la extrañeza fálica puede llevar a las mujeres a inscribirse en el orden social con una eficacia distante. Armonía Somers y Clarice Lispector escenifican esta inscripción a través de una “escritura abyecta”, que busca el imposible de una realidad fuera del significado.

Effect of PEG-6000 Imposed Water Deficit on Chlorophyll Metabolism in Maize Leaves

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Rekha Gadre

2013-08-01

Full Text Available Drought stress is one of the major abiotic constraint limiting plant growth and productivity world wide. The current study was undertaken with the aim to investigate the effect of water deficit imposed by PEG-6000, on chlorophyll metabolism in maize leaves to work out the mechanistic details. Leaf segments prepared from primary leaves of etiolated maize seedlings were treated with varying concentrations of polyethylene glycol-6000 (PEG-6000; w/v- 5%, 10%, 20%, 30% in continuous light of intensity 40 Wm-2 at 26±2 °C for 24 h in light chamber. The results demonstrate a concentration dependent decline in chlorophyll content with increasing concentration of polyethylene glycol-6000 (PEG-6000. Reduction in chlorophyll ‘a’ level was to a greater extent than the chlorophyll ‘b’. The RNA content decreased in a concentration dependent manner with PEG, however, proline content increased significantly. Relative water content decreased significantly with the supply of 30% PEG only. A substantial decrease in chlorophyll synthesis due to significant reduction in ALA content and ALAD activity, with no change in chlorophyllase activity with the supply of PEG suggests that water deficit affects chlorophyll formation rather than its degradation.

Interpretation of the vacancy-ordering controlled growth morphology of Hg5In2Te8 precipitates in Hg3In2Te6 single crystals by TEM observation and crystallographic calculation

International Nuclear Information System (INIS)

Sun, Jie; Fu, Li; Liu, Hongwei; Ringer, S.P.; Liu, Zongwen

2015-01-01

Graphical abstract: The growth morphology and detailed crystallography of Hg 5 In 2 Te 8 precipitates in Hg 3 In 2 Te 6 matrix to has been interpreted by means of transmission electron microscopy and invariant element deformation model. Three crystallographic equivalent variants of Hg 5 In 2 Te 8 precipitates in Hg 3 In 2 Te 6 matrix were found to have different growth directions and habit planes. Such growth morphology is fully attributed to the lattice shrinkage induced by vacancy ordering under high temperature in Hg 5 In 2 Te 8 . Through near coincident site lattice and invariant strain calculation, the morphology and crystallographic features of the precipitate has been successfully interpreted. - Highlights: • The growth morphology of Hg 5 In 2 Te 8 precipitates in Hg 3 In 2 Te 6 was observed by TEM. • Near-CSL calculation show 0.7577% lattice shrinkage of Hg 5 In 2 Te 8 at high temperature. • All the involved factors have inverse relationship with the move speed of interface. • The calculated crystallography features of Hg 5 In 2 Te 8 agree well with the TEM results. - Abstract: Generally, the crystal growth morphology in liquid or vapor was controlled by chemical potential, while that in solid solute was restricted by 3D strain matching between matrix and secondary phase. It is already known that the growth and evolution of the morphology of secondary phase during the solid phase transformation are highly determined by the variation of interface energy induced by lattice mismatch. In this work, the growth morphology and crystallography of Hg 5 In 2 Te 8 precipitates in Hg 3 In 2 Te 6 matrix were investigated by means of transmission electron microscopy (TEM). It was found that the growth of Hg 5 In 2 Te 8 precipitates displayed an unusual growth morphology which contain three crystallographically equivalent variants with different growth directions in Hg 3 In 2 Te 6 matrix, suggesting a slight lattice constant variation of Hg 5 In 2 Te 8 precipitate

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.)

X-ray crystallographic characterization of rhesus macaque MHC Mamu-A*02 complexed with an immunodominant SIV-Gag nonapeptide

International Nuclear Information System (INIS)

Feng, Youjun; Qi, Jianxun; Zhang, Huimin; Wang, Jinzi; Liu, Jinhua; Jiang, Fan; Gao, Feng

2005-01-01

X-ray crystallographic characterization of rhesus macaque MHC Mamu-A*02 complexed with an immunodominant SIV-Gag nonapeptide. Simian immunodeficiency virus (SIV) in the rhesus macaque is regarded as a classic animal model, playing a crucial role in HIV vaccine strategies and therapeutics by characterizing various cytotoxic T-lymphocyte (CTL) responses in macaque monkeys. However, the availability of well documented structural reports focusing on rhesus macaque major histocompatibility complex class I (MHC I) molecules remains extremely limited. Here, a complex of the rhesus macaque MHC I molecule (Mamu-A*02) with human β 2 m and an immunodominant SIV-Gag nonapeptide, GESNLKSLY (GY9), has been crystallized. The crystal diffracts X-rays to 2.7 Å resolution and belongs to space group C2, with unit-cell parameters a = 124.11, b = 110.45, c = 100.06 Å, and contains two molecules in the asymmetric unit. The availability of the structure, which is being solved by molecular replacement, will provide new insights into rhesus macaque MHC I (Mamu-A*02) presenting pathogenic SIV peptides

X-ray crystallographic characterization of rhesus macaque MHC Mamu-A*02 complexed with an immunodominant SIV-Gag nonapeptide

Energy Technology Data Exchange (ETDEWEB)

Feng, Youjun [Laboratory of Molecular Immunology and Molecular Virology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100080 (China); Graduate School, Chinese Academy of Sciences, Beijing (China); Qi, Jianxun [Graduate School, Chinese Academy of Sciences, Beijing (China); Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Zhang, Huimin; Wang, Jinzi [Laboratory of Molecular Immunology and Molecular Virology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100080 (China); Liu, Jinhua [College of Veterinary Medicine, China Agricultural University, Beijing 100094 (China); Jiang, Fan [Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Gao, Feng, E-mail: gaofeng@im.ac.cn [Laboratory of Molecular Immunology and Molecular Virology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100080 (China); College of Veterinary Medicine, China Agricultural University, Beijing 100094 (China)

2006-01-01

X-ray crystallographic characterization of rhesus macaque MHC Mamu-A*02 complexed with an immunodominant SIV-Gag nonapeptide. Simian immunodeficiency virus (SIV) in the rhesus macaque is regarded as a classic animal model, playing a crucial role in HIV vaccine strategies and therapeutics by characterizing various cytotoxic T-lymphocyte (CTL) responses in macaque monkeys. However, the availability of well documented structural reports focusing on rhesus macaque major histocompatibility complex class I (MHC I) molecules remains extremely limited. Here, a complex of the rhesus macaque MHC I molecule (Mamu-A*02) with human β{sub 2}m and an immunodominant SIV-Gag nonapeptide, GESNLKSLY (GY9), has been crystallized. The crystal diffracts X-rays to 2.7 Å resolution and belongs to space group C2, with unit-cell parameters a = 124.11, b = 110.45, c = 100.06 Å, and contains two molecules in the asymmetric unit. The availability of the structure, which is being solved by molecular replacement, will provide new insights into rhesus macaque MHC I (Mamu-A*02) presenting pathogenic SIV peptides.

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.

Imposed Work of Breathing for Flow Meters with In-Line versus Flow-Through Technique during Simulated Neonatal Breathing.

Science.gov (United States)

Donaldsson, Snorri; Falk, Markus; Jonsson, Baldvin; Drevhammar, Thomas

2015-01-01

The ability to determine airflow during nasal CPAP (NCPAP) treatment without adding dead space or resistance would be useful when investigating the physiologic effects of different NCPAP systems on breathing. The aim of this study was to investigate the effect on pressure stability of different flow measuring devices at the in-line and flow-through position, using simulated neonatal breathing. Six different flow measure devices were evaluated by recording pressure changes and imposed work of breathing for breaths with 16 and 32 ml tidal volumes. The tests were performed initially with the devices in an in line position and with 5 and 10 L/min using flow through technique, without CPAP. The flow meters were then subsequently tested with an Infant Flow CPAP system at 3, 5 and 8 cm H2O pressure using flow through technique. The quality of the recorded signals was compared graphically. The resistance of the measuring devices generated pressure swings and imposed work of breathing. With bias flow, the resistance also generated CPAP pressure. Three of the devices had low resistance and generated no changes in pressure stability or CPAP pressure. The two devices intended for neonatal use had the highest measured resistance. The importance of pressure stability and increased work of breathing during non-invasive respiratory support are insufficiently studied. Clinical trials using flow-through technique have not focused on pressure stability. Our results indicate that a flow-through technique might be a way forward in obtaining a sufficiently high signal quality without the added effects of rebreathing and increased work of breathing. The results should stimulate further research and the development of equipment for dynamic flow measurements in neonates.

Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks

Energy Technology Data Exchange (ETDEWEB)

Shen Yang; Bax, Ad, E-mail: bax@nih.gov [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

2013-07-15

A new program, TALOS-N, is introduced for predicting protein backbone torsion angles from NMR chemical shifts. The program relies far more extensively on the use of trained artificial neural networks than its predecessor, TALOS+. Validation on an independent set of proteins indicates that backbone torsion angles can be predicted for a larger, {>=}90 % fraction of the residues, with an error rate smaller than ca 3.5 %, using an acceptance criterion that is nearly two-fold tighter than that used previously, and a root mean square difference between predicted and crystallographically observed ({phi}, {psi}) torsion angles of ca 12 Masculine-Ordinal-Indicator . TALOS-N also reports sidechain {chi}{sup 1} rotameric states for about 50 % of the residues, and a consistency with reference structures of 89 %. The program includes a neural network trained to identify secondary structure from residue sequence and chemical shifts.

Crystal structure of {2-[({2-[(2-aminoethylamino]ethyl}iminomethyl]-6-hydroxyphenolato-κ4N,N′,N′′,O1}(nitrato-κOcopper(II ethanol 0.25-solvate

Directory of Open Access Journals (Sweden)

Shabana Noor

2015-11-01

Full Text Available In the crystal structure of the title mononuclear CuII complex, [Cu(C11H16N3O2(NO3]·0.25C2H5OH, the complex molecules are linked by N—H...O and O—H...O hydrogen bonds, forming a dimer with an approximate non-crystallographic twofold rotation axis of symmetry. In the monomeric unit, the Cu2+ ion exhibits a distorted square-pyramidal configuration, whereby the anionic [HL]− Schiff base ligand binds in a tetradentate fashion via the O and the three N atoms which all are approximately coplanar. The O atom of a nitrate anion occupies the fifth coordination site, causing the CuII atom to move slightly out of the approximate basal plane toward the bound nitrate group. The structure exhibits disorder of the ethanol solvent molecule.

3,3,4,4-Tetrafluoro-1-[2-(3,3,4,4-tetrafluoropyrrolidin-1-ylphenyl]pyrrolidine

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Jin Wang

2011-09-01

Full Text Available The asymmetric unit of the title compound, C14H12F8N2, contains one tetrafluoropyrrolidine system and one half-molecule of benzene; the latter, together with a second heterocyclic unit, are completed by symmetry, with a twofold crystallographic axis crossing through both the middle of the bond between the C atoms bearing the heterocyclic rings and the opposite C—C bonds of the whole benzene molecule. The pyrrolidine ring shows an envelope conformation with the apex at the N atom. The dihedral angle between the least-squares plane of this ring and the benzene ring is 36.9 (5°. There are intramolecular C—H...N interactions generating S(6 ring motifs. In the crystal structure, the molecules are linked by C—H...F interactions, forming chains parallel to [010].

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

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

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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.

Crystallization and preliminary crystallographic analysis of Gre2p, an NADP+-dependent alcohol dehydrogenase from Saccharomyces cerevisiae

International Nuclear Information System (INIS)

Breicha, Klaus; Müller, Marion; Hummel, Werner; Niefind, Karsten

2010-01-01

The alcohol dehydrogenase Gre2p from S. cerevisiae catalyses the stereospecific reduction of a variety of different keto compounds and can therefore be applied as a valuable biocatalyst. The crystallization of the complex of Gre2p with NADP + and its preliminary X-ray analysis are described. Gre2p [Genes de respuesta a estres (stress-response gene)] from Saccharomyces cerevisiae is a monomeric enzyme of 342 amino acids with a molecular weight of 38.1 kDa. The enzyme catalyses both the stereospecific reduction of keto compounds and the oxidation of various hydroxy compounds and alcohols by the simultaneous consumption of the cofactor NADPH and formation of NADP + . Crystals of a Gre2p complex with NADP + were grown using PEG 8000 as a precipitant. They belong to the monoclinic space group P2 1 . The current diffraction resolution is 3.2 Å. In spite of the monomeric nature of Gre2p in solution, packing and self-rotation calculations revealed the existence of two Gre2p protomers per asymmetric unit related by a twofold noncrystallographic axis

Association between the training loads imposed to amateur rugby sevens players and burnout syndrome

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Alberto Sarly Coutinho Sobral

2014-06-01

Full Text Available Burnout syndrome has been shown to be increasingly prevalent in athletes, since it is related to factors that influence levels of stress during the preparation of sports. Therefore, it has been studied in several sports, but not in Rugby Seven. The aim of this study was to correlate the effects of training loads imposed on amateur Rugby Sevens players with the burnout questionnaire. Nine players (25 ± 5 years-old were evaluated before the preparatory period. Assessment included the measurement of the % fat percentage; nutritional status, stress, and aerobic power. During the preparatory period, once again, it was assessed the state of stress, aerobic power, and intensity of the training program. It was observed that there is no significant correlation between the intensity of the workout and Burnout scores (p> 0.05, nor between Burnout scores and aerobic capacity. However, there was significant a correlation between the intensity of training performed with aerobic power (p< 0.01. Therefore, it is concluded that a training program prescribed properly, prevents the onset of burnout syndrome in Rugby Sevens players.

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.

Anomaly cancellation and smooth non-Kahler solutions in heterotic string theory

International Nuclear Information System (INIS)

Becker, Katrin; Becker, Melanie; Fu Jixiang; Tseng, L.-S.; Yau, S.-T.

2006-01-01

We show that six-dimensional backgrounds that are T 2 bundle over a Calabi-Yau two-fold base are consistent smooth solutions of heterotic flux compactifications. We emphasize the importance of the anomaly cancellation condition which can only be satisfied if the base is K3 while a T 4 base is excluded. The conditions imposed by anomaly cancellation for the T 2 bundle structure, the dilaton field, and the holomorphic stable bundles are analyzed and the solutions determined. Applying duality, we check the consistency of the anomaly cancellation constraints with those for flux backgrounds of M-theory on eight-manifolds

The influence of an interfacial heat release on nonlinear convective regimes under the action of an imposed temperature gradient

Energy Technology Data Exchange (ETDEWEB)

Simanovskii, Ilya B, E-mail: cesima@tx.technion.ac.il [Department of Mathematics, Technion—Israel Institute of Technology, 32000 Haifa (Israel)

2016-12-15

The influence of an interfacial heat release on nonlinear convective regimes, developed under the action of an imposed temperature gradient in the 47v2 silicone oil–water system, has been studied. Two types of boundary conditions—periodic boundary conditions and rigid heat-insulated lateral walls—have been considered. Transitions between the flows with different spatial structures have been investigated. It is shown that the presence of an interfacial heat release can change the sequence of bifurcations and can lead to the appearance of new oscillatory regimes. The period-three phase trajectory has been found. (paper)

Bis(8-hydroxy-1-methylquinolin-1-ium bis(1,2-dicyanoethene-1,2-dithiolatonickelate(II dihydrate

Directory of Open Access Journals (Sweden)

Zhi-Heng Guan

2011-12-01

Full Text Available In the title ion-pair complex, (C10H10NO2[Ni(C4N2S22]·2H2O, the anion has crystallographically imposed centre of symmetry. The NiII atom exhibits a slightly distorted square-planar coordination geometry. In the crystal, the water molecule 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 interactions [centriod–centroid distance = 3.8653 (7 Å].

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].

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

Evaluation of crystallographic strain, rotation and defects in functional oxides by the moiré effect in scanning transmission electron microscopy

Science.gov (United States)

Naden, A. B.; O'Shea, K. J.; MacLaren, D. A.

2018-04-01

Moiré patterns in scanning transmission electron microscopy (STEM) images of epitaxial perovskite oxides are used to assess strain and defect densities over fields of view extending over several hundred nanometers. The patterns arise from the geometric overlap of the rastered STEM electron beam and the samples’ crystal periodicities and we explore the emergence and application of these moiré fringes for rapid strain analysis. Using the epitaxial functional oxide perovskites BiFeO3 and Pr1-x Ca x MnO3, we discuss the impact of large degrees of strain on the quantification of STEM moiré patterns, identify defects in the fringe patterns and quantify strain and lattice rotation. Such a wide-area analysis of crystallographic strain and defects is crucial for developing structure-function relations of functional oxides and we find the STEM moiré technique to be an attractive means of structural assessment that can be readily applied to low dose studies of damage sensitive crystalline materials.

(S-2-(4-Chlorobenzoyl-1,2,3,4-tetrahydrobenzo[e]pyrazino[1,2-a][1,4]diazepine-6,12(11H,12aH-dione—Synthesis and Crystallographic Studies

Directory of Open Access Journals (Sweden)

Adam Mieczkowski

2017-10-01

Full Text Available (S-2-(4-Chlorobenzoyl-1,2,3,4-tetrahydrobenzo[e]pyrazino[1,2-a][1,4]diazepine-6,12(11H,12aH-dione was obtained in a three-step, one-pot synthesis, starting from optically pure (S-2-piperazine carboxylic acid dihydrochloride. Selective acylation of the β-nitrogen atom followed by condensation with isatoic anhydride and cyclization with HATU/DIPEA to a seven-member benzodiazepine ring, led to the tricyclic benzodiazepine derivative. Crystallographic studies and initial biological screening were performed for the title compound.

Imposed Work of Breathing for Flow Meters with In-Line versus Flow-Through Technique during Simulated Neonatal Breathing.

Directory of Open Access Journals (Sweden)

Snorri Donaldsson

Full Text Available The ability to determine airflow during nasal CPAP (NCPAP treatment without adding dead space or resistance would be useful when investigating the physiologic effects of different NCPAP systems on breathing. The aim of this study was to investigate the effect on pressure stability of different flow measuring devices at the in-line and flow-through position, using simulated neonatal breathing.Six different flow measure devices were evaluated by recording pressure changes and imposed work of breathing for breaths with 16 and 32 ml tidal volumes. The tests were performed initially with the devices in an in line position and with 5 and 10 L/min using flow through technique, without CPAP. The flow meters were then subsequently tested with an Infant Flow CPAP system at 3, 5 and 8 cm H2O pressure using flow through technique. The quality of the recorded signals was compared graphically.The resistance of the measuring devices generated pressure swings and imposed work of breathing. With bias flow, the resistance also generated CPAP pressure. Three of the devices had low resistance and generated no changes in pressure stability or CPAP pressure. The two devices intended for neonatal use had the highest measured resistance.The importance of pressure stability and increased work of breathing during non-invasive respiratory support are insufficiently studied. Clinical trials using flow-through technique have not focused on pressure stability. Our results indicate that a flow-through technique might be a way forward in obtaining a sufficiently high signal quality without the added effects of rebreathing and increased work of breathing. The results should stimulate further research and the development of equipment for dynamic flow measurements in neonates.

Heat load imposed on reactor vessels during in-vessel retention of core melts

Energy Technology Data Exchange (ETDEWEB)

Kim, Su-Hyeon; Chung, Bum-Jin, E-mail: bjchung@khu.ac.kr

2016-11-15

Highlights: • Angular heat load on reactor vessel by natural convection of oxide pool was measured. • High Ra was achieved by using mass transfer experiments based on analogy concept. • Measured Nusselt numbers agreed reasonably with the other existing studies. • Three different types of volumetric heat sources were compared. • They didn’t affect the heat flux of the top plate but affected those of the reactor vessel. - Abstract: We measured the heat load imposed on reactor vessels by natural convection of the oxide pool in severe accidents. Based on the analogy between heat and mass transfer, mass transfer experiments were performed using a copper sulfate electroplating system. A modified Rayleigh number of the order 10{sup 14} was achieved in a small facility with a height of 0.1 m. Three different types of volumetric heat sources were compared and the average Nusselt number of the curved surface was 39% lower, whereas in the case of the top plate was 6% higher than in previous studies with a two-dimensional geometry due to the high Sc value of this study. Reliable experimental data on the angular heat flux ratios were reported compared to those of the BALI and SIGMA CP facilities in terms of fluctuations and consistency.

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.

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)

Pleistocene corals of the Florida keys: Architects of imposing reefs - Why?

Science.gov (United States)

Lidz, B.H.

2006-01-01

Five asymmetrical, discontinuous, stratigraphically successive Pleistocene reef tracts rim the windward platform margin off the Florida Keys. Built of large head corals, the reefs are imposing in relief (???30 m high by 1 km wide), as measured from seismic profiles. Well dated to marine oxygen isotope substages 5c, 5b, and 5a, corals at depth are inferred to date to the Stage 6/5 transition. The size of these reefs attests to late Pleistocene conditions that repeatedly induced vigorous and sustained coral growth. In contrast, the setting today, linked to Florida Bay and the Gulf of Mexico, is generally deemed marginal for reef accretion. Incursion onto the reef tract of waters that contain seasonally inconsistent temperature, salinity, turbidity, and nutrient content impedes coral growth. Fluctuating sea level and consequent settings controlled deposition. The primary dynamic was position of eustatic zeniths relative to regional topographic elevations. Sea level during the past 150 ka reached a maximum of ???10.6 m higher than at present ???125 ka, which gave rise to an inland coral reef (Key Largo Limestone) and ooid complex (Miami Limestone) during isotope substage 5e. These formations now form the Florida Keys and a bedrock ridge beneath The Quicksands (Gulf of Mexico). High-precision radiometric ages and depths of dated corals indicate subsequent apices remained ???15 to 9 m, respectively, below present sea level. Those peaks provided accommodation space sufficient for vertical reef growth yet exposed a broad landmass landward of the reefs for >100 ka. With time, space, lack of bay waters, and protection from the Gulf of Mexico, corals thrived in clear oceanic waters of the Gulf Stream, the only waters to reach them.

Crystallization and preliminary X-ray crystallographic characterization of TrmFO, a folate-dependent tRNA methyltransferase from Thermotoga maritima

International Nuclear Information System (INIS)

Cicmil, Nenad

2008-01-01

T. maritima TrmFO was overexpressed, purified and crystallized. A diffraction data set was collected to a resolution of 2.6 Å. TrmFO, previously classified as GID, is a methyltransferase that catalyzes the formation of 5-methyluridine or ribothymidine (T) at position 54 in tRNA in some Gram-positive bacteria. To date, TrmFO is the only characterized tRNA methyltransferase that does not use S-adenosylmethionine as the methyl-group donor. Instead, the donor of the methyl group is N 5 ,N 10 -methylenetetrahydrofolate. The crystallization and preliminary X-ray crystallographic studies of TrmFO are reported here. The recombinant protein, cloned from Thermotoga maritima genomic DNA, was overproduced in Esherichia coli and crystallized in 25%(v/v) PEG 4000, 100 mM NaCl and sodium citrate buffer pH 5.0 at 291 K using the hanging-drop vapor-diffusion method. The plate-shaped crystals diffracted to 2.6 Å and belong to the orthorhombic space group P2 1 2 1 2 1 , with unit-cell parameters a = 79.94, b = 92.46, c = 127.20 Å

Life history trade-offs imposed by dragline use in two money spiders.

Science.gov (United States)

Bonte, Dries; Verduyn, Lieselot; Braeckman, Bart P

2016-01-01

Trade-offs among life history traits are central to understanding the limits of adaptations to stress. In animals, virtually all decisions taken during life are expected to have downstream consequences. To what degree rare, but energy-demanding, decisions carry over to individual performance is rarely studied in arthropods. We used spiders as a model system to test how single investments in silk use - for dispersal or predator escape - affect individual performance. Silk produced for safe lines and as threads for ballooning is of the strongest kind and is energetically costly, especially when resources are limited. We induced dragline spinning in two species of money spider at similar quantities to that under natural conditions and tested trade-offs with lifespan and egg sac production under unlimited prey availability and a dietary restriction treatment. We demonstrate strong trade-offs between dragline spinning and survival and fecundity. Survival trade-offs were additive to those imposed by the dietary treatment, but a reduction in eggs produced after silk use was only prevalent under conditions where food was restricted during the spider's life. Because draglines are not recycled after their use for dispersal or predator escape, their spinning incurs substantial fitness costs in dispersal, especially in environments with prey limitation. Rare but energetically costly decisions related to dispersal or predator escape may thus carry over to adult performance and explain phenotypic heterogeneity in natural populations. © 2016. Published by The Company of Biologists Ltd.

The influence of deformation path on strain characteristics of AA1050 aluminium processed by equal-channel angular pressing followed by rolling

Energy Technology Data Exchange (ETDEWEB)

Vega, M.C.V. [Department of Materials Engineering – Universidade Federal de São Carlos, (SP) Rod. Washington Luis km 235, 13565-905 São Carlos (Brazil); Bolmaro, R.E. [Instituto de Física Rosario (IFIR) FCEIA-UNR-CONICET, Bv. 27 de Febrero 210 bis, S2000EZP Rosario (Argentina); Ferrante, M.; Sordi, V.L. [Department of Materials Engineering – Universidade Federal de São Carlos, (SP) Rod. Washington Luis km 235, 13565-905 São Carlos (Brazil); Kliauga, A.M., E-mail: kliauga@ufscar.br [Department of Materials Engineering – Universidade Federal de São Carlos, (SP) Rod. Washington Luis km 235, 13565-905 São Carlos (Brazil)

2015-10-14

The present investigation reports on the microstructure evolution, texture development, the nature of the grain boundaries and the tensile and deep drawing behaviour of commercial AA1050 Al processed by Equal Channel Angular Pressing (ECAP) plus rolling. Although in terms of final mechanical strength ECAP and rolling are indistinguishable, the deformation path is substantially different, and this has important consequences on both microstructure and texture. From the spatial distribution of high angle grain boundaries (HAGB) and low angle grain boundaries (LAGB), the fine microstructure and the crystallographic texture, it was concluded that the microstructure is oriented according to the external imposed flow: a spin movement in the ECAP process, which promotes the rotation of the cells inside the original grain, followed by a sliding movement caused by the rolling, leading to grain elongation. The ECAP process is more suitable to promote a higher fraction of HAGBs, and the same time as it reduces the intensity of the bulk crystallographic texture. As a consequence an increase of the penetration depth and deformation strain, as measured by the Erichsen test, was observed in samples processed by 8 ECAP passes, characterized by low texture intensity and a high degree of dynamic recrystallization.

Imposing motion constraints to a force reflecting tele-robot through real-time simulation of a virtual mechanism

Energy Technology Data Exchange (ETDEWEB)

Joly, L.; Andriot, C.

1995-12-31

In a tele-operation system, assistance can be given to the operator by constraining the tele-robot position to remain within a restricted subspace of its workspace. A new approach to motion constraint is presented in this paper. The control law is established simulating a virtual ideal mechanism acting as a jig, and connected to the master and slave arms via springs and dampers. Using this approach, it is possible to impose any (sufficiently smooth) motion constraint to the system, including non linear constraints (complex surfaces) involving coupling between translations and rotations and physical equivalence ensures that the controller is passive. Experimental results obtained with a 6-DOF tele-operation system are given. Other applications of the virtual mechanism concept include hybrid position-force control and haptic interfaces. (authors). 11 refs., 7 figs.

Imposing motion constraints to a force reflecting tele-robot through real-time simulation of a virtual mechanism

International Nuclear Information System (INIS)

Joly, L.; Andriot, C.

1995-01-01

In a tele-operation system, assistance can be given to the operator by constraining the tele-robot position to remain within a restricted subspace of its workspace. A new approach to motion constraint is presented in this paper. The control law is established simulating a virtual ideal mechanism acting as a jig, and connected to the master and slave arms via springs and dampers. Using this approach, it is possible to impose any (sufficiently smooth) motion constraint to the system, including non linear constraints (complex surfaces) involving coupling between translations and rotations and physical equivalence ensures that the controller is passive. Experimental results obtained with a 6-DOF tele-operation system are given. Other applications of the virtual mechanism concept include hybrid position-force control and haptic interfaces. (authors). 11 refs., 7 figs

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.

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.

Ion confinement and transport in a toroidal plasma with externally imposed radial electric fields

Science.gov (United States)

Roth, J. R.; Krawczonek, W. M.; Powers, E. J.; Kim, Y. C.; Hong, H. Y.

1979-01-01

Strong electric fields were imposed along the minor radius of the toroidal plasma by biasing it with electrodes maintained at kilovolt potentials. Coherent, low-frequency disturbances characteristic of various magnetohydrodynamic instabilities were absent in the high-density, well-confined regime. High, direct-current radial electric fields with magnitudes up to 135 volts per centimeter penetrated inward to at least one-half the plasma radius. When the electric field pointed radially toward, the ion transport was inward against a strong local density gradient; and the plasma density and confinement time were significantly enhanced. The radial transport along the electric field appeared to be consistent with fluctuation-induced transport. With negative electrode polarity the particle confinement was consistent with a balance of two processes: a radial infusion of ions, in those sectors of the plasma not containing electrodes, that resulted from the radially inward fields; and ion losses to the electrodes, each of the which acted as a sink and drew ions out of the plasma. A simple model of particle confinement was proposed in which the particle confinement time is proportional to the plasma volume. The scaling predicted by this model was consistent with experimental measurements.

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

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.

X-ray crystallographic studies on acetylcholinesterase and on its interaction with anticholinesterase agents. Midterm report, 30 April 1993-29 April 1994

Energy Technology Data Exchange (ETDEWEB)

Silman, I.; Sussman, J.L.

1994-11-24

The EMBL-DESY synchrotron facility at Hamburg was employed to collect a complete 2.3 A data set for a crystal of native Torpedo AChE, as well as for complexes with reversible ligands, including edrophonium, d-tubocurarine and huperzine A, diffracting to similar resolution. The X26c Laue beam line at the NSLS synchrotron facility at Brookhaven National Laboratory (BNL) was used to obtain a Laue diffraction pattern for a crystal of native Torpedo AChE, diffracting out to 2.8 A. This is a first step towards our long-range objective of performing time-resolved X-ray crystallographic measurements on AChE. A complete 2.8 A data set was collected on a covalent adduct of Torpedo AChE with the transition-state analog, m -(N,N,N-trimethylammonio) trifluoroacetophenone, which serves as a powerful, quasi-irreversible inhibitor. This permitted detailed analysis of the multiple ligand-AChE interactions.

Calculation of strained BaTiO3 with different exchange correlation functionals examined with criterion by Ginzburg-Landau theory, uncovering expressions by crystallographic parameters

Science.gov (United States)

Watanabe, Yukio

2018-05-01

In the calculations of tetragonal BaTiO3, some exchange-correlation (XC) energy functionals such as local density approximation (LDA) have shown good agreement with experiments at room temperature (RT), e.g., spontaneous polarization (PS), and superiority compared with other XC functionals. This is due to the error compensation of the RT effect and, hence, will be ineffective in the heavily strained case such as domain boundaries. Here, ferroelectrics under large strain at RT are approximated as those at 0 K because the strain effect surpasses the RT effects. To find effective XC energy functionals for strained BaTiO3, we propose a new comparison, i.e., a criterion. This criterion is the properties at 0 K given by the Ginzburg-Landau (GL) theory because GL theory is a thermodynamic description of experiments working under the same symmetry-constraints as ab initio calculations. With this criterion, we examine LDA, generalized gradient approximations (GGA), meta-GGA, meta-GGA + local correlation potential (U), and hybrid functionals, which reveals the high accuracy of some XC functionals superior to XC functionals that have been regarded as accurate. This result is examined directly by the calculations of homogenously strained tetragonal BaTiO3, confirming the validity of the new criterion. In addition, the data points of theoretical PS vs. certain crystallographic parameters calculated with different XC functionals are found to lie on a single curve, despite their wide variations. Regarding these theoretical data points as corresponding to the experimental results, analytical expressions of the local PS using crystallographic parameters are uncovered. These expressions show the primary origin of BaTiO3 ferroelectricity as oxygen displacements. Elastic compliance and electrostrictive coefficients are estimated. For the comparison of strained results, we show that the effective critical temperature TC under strain 1000 K from an approximate method combining ab initio

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

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.

catena-Poly[copper(II-{μ3-4,4′-dibromo-2,2′-[butane-1,4-diylbis(nitrilomethanylylidene]diphenolato-κ4N,O:N′,O′:O′}

Directory of Open Access Journals (Sweden)

Hadi Kargar

2011-04-01

Full Text Available The asymmetric unit of the title coordination polymer, [Cu(C18H16Br2N2O2]n, consists of a Schiff base complex in which a crystallographic twofold rotation axis bisects the central C—C bonds of the n-butyl spacers of the designated Schiff base ligands, making symmetry-related dimer units, which are twisted around CuII atoms in a bis-bidentate coordination mode. In the crystal, these dimeric units are connected through Cu—O bonds, forming one-dimensional coordination polymers, which propagate along [001]. The CuII atom adopts a square-based pyramidal coordination geometry, being coordinated by two N and two O atoms of symmetry-related ligands and by a third O atom of a neighboring complex. Furthermore, intermolecular π–π interactions [centroid–centroid distance = 3.786 (2 Å] and C—H...O interactions stabilize the crystal packing.

Rotational order–disorder structure of fluorescent protein FP480

International Nuclear Information System (INIS)

Pletnev, Sergei; Morozova, Kateryna S.; Verkhusha, Vladislav V.; Dauter, Zbigniew

2009-01-01

An analysis of the rotational order–disorder structure of fluorescent protein FP480 is presented. In the last decade, advances in instrumentation and software development have made crystallography a powerful tool in structural biology. Using this method, structural information can now be acquired from pathological crystals that would have been abandoned in earlier times. In this paper, the order–disorder (OD) structure of fluorescent protein FP480 is discussed. The structure is composed of tetramers with 222 symmetry incorporated into the lattice in two different ways, namely rotated 90° with respect to each other around the crystal c axis, with tetramer axes coincident with crystallographic twofold axes. The random distribution of alternatively oriented tetramers in the crystal creates a rotational OD structure with statistically averaged I422 symmetry, although the presence of very weak and diffuse additional reflections suggests that the randomness is only approximate

3,10,14,21-Tetrakis(4-methoxyphenylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21,2,4(9,5,7,10,13,15(20,16,18-decaen-12-one chloroform monosolvate

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S. Gopinath

2014-08-01

Full Text Available The asymmetric unit of the title compound, C49H36O6·CHCl3, contains half an organic molecule, the complete molecule being generated by the operation of a crystallographic twofold rotation axis, and half a highly disordered chloroform molecule. The contribution to the diffraction pattern of the latter was removed using the program SQUEEZE in PLATON [Spek (2009. Acta Cryst. D65, 148–155]; the unit-cell characteristics take into account the presence of CHCl3. The dihedral angles between the planes of the naphthalene ring system and the methoxybenzene rings are 71.05 (7 (syn to the central C=O group and 57.27 (6° (anti to the central C=O group. In the crystal, molecules are linked by C—H...O interactions, generating C(12 chains running parallel to the b axis.

Risk preferences impose a hidden distortion on measures of choice impulsivity

Science.gov (United States)

Konova, Anna B.; Louie, Kenway; Glimcher, Paul W.

2018-01-01

Measuring temporal discounting through the use of intertemporal choice tasks is now the gold standard method for quantifying human choice impulsivity (impatience) in neuroscience, psychology, behavioral economics, public health and computational psychiatry. A recent area of growing interest is individual differences in discounting levels, as these may predispose to (or protect from) mental health disorders, addictive behaviors, and other diseases. At the same time, more and more studies have been dedicated to the quantification of individual attitudes towards risk, which have been measured in many clinical and non-clinical populations using closely related techniques. Economists have pointed to interactions between measurements of time preferences and risk preferences that may distort estimations of the discount rate. However, although becoming standard practice in economics, discount rates and risk preferences are rarely measured simultaneously in the same subjects in other fields, and the magnitude of the imposed distortion is unknown in the assessment of individual differences. Here, we show that standard models of temporal discounting —such as a hyperbolic discounting model widely present in the literature which fails to account for risk attitudes in the estimation of discount rates— result in a large and systematic pattern of bias in estimated discounting parameters. This can lead to the spurious attribution of differences in impulsivity between individuals when in fact differences in risk attitudes account for observed behavioral differences. We advance a model which, when applied to standard choice tasks typically used in psychology and neuroscience, provides both a better fit to the data and successfully de-correlates risk and impulsivity parameters. This results in measures that are more accurate and thus of greater utility to the many fields interested in individual differences in impulsivity. PMID:29373590

Risk preferences impose a hidden distortion on measures of choice impulsivity.

Directory of Open Access Journals (Sweden)

Silvia Lopez-Guzman

Full Text Available Measuring temporal discounting through the use of intertemporal choice tasks is now the gold standard method for quantifying human choice impulsivity (impatience in neuroscience, psychology, behavioral economics, public health and computational psychiatry. A recent area of growing interest is individual differences in discounting levels, as these may predispose to (or protect from mental health disorders, addictive behaviors, and other diseases. At the same time, more and more studies have been dedicated to the quantification of individual attitudes towards risk, which have been measured in many clinical and non-clinical populations using closely related techniques. Economists have pointed to interactions between measurements of time preferences and risk preferences that may distort estimations of the discount rate. However, although becoming standard practice in economics, discount rates and risk preferences are rarely measured simultaneously in the same subjects in other fields, and the magnitude of the imposed distortion is unknown in the assessment of individual differences. Here, we show that standard models of temporal discounting -such as a hyperbolic discounting model widely present in the literature which fails to account for risk attitudes in the estimation of discount rates- result in a large and systematic pattern of bias in estimated discounting parameters. This can lead to the spurious attribution of differences in impulsivity between individuals when in fact differences in risk attitudes account for observed behavioral differences. We advance a model which, when applied to standard choice tasks typically used in psychology and neuroscience, provides both a better fit to the data and successfully de-correlates risk and impulsivity parameters. This results in measures that are more accurate and thus of greater utility to the many fields interested in individual differences in impulsivity.

Crop yield response to water stress imposed at different growth stages

International Nuclear Information System (INIS)

Iqbal, M.; Mahmood Shah, M.; Wisal, M.

1995-01-01

Potato requires sufficient soil moisture and fertilization to produce high yields but the present water resoures are limited compared to the cultivable land, field experiments were conduced from 1991 to 1995 to study relationship between yield and crop water use as a function of water stress imposed at different growth stages. The irrigation treatments involved application of full and stress watering s selectively at four growth stages : Establishment , Flowering Tuber formation and ripening. In full watering, full water requirements of the crop were met, i.e., ET sub a = ET sub m whereas in stress watering about half the amount of full watering was applied, i.e., ET sub a < ET sub m. Changes in moisture content of the soil pre files after irrigation were monitored with the help of neutron moisture probe in order to compute ET sub a by the water balance method. The results obtained showed that the tuber yield was produced by full watering ( T 1) and the lowest by continuous stress watering (T 2). A plot of relative yield against relative evapotranspiration deficit revealed that ripening was the lest sensitive whereas early development followed by flowering the most sensitive growth stage to water stress. The crop water use efficiencies were generally higher in the treatments where a combination of normal and stress watering was applied compared to where all - normal watering s were applied. The traditional irrigation practice resulted in wasteful water application with relatively lower yields, hence the results from this project will have high value for the farming community to get this higher yields with scarce water resources. The studies with labelled fertilizer showed that planting and earthing - up were equally important growth stages of potato for applying fertilizer for its efficient utilization. 3 figs; 25 tabs; 12 refs (Author)