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Sample records for crystallographic unit cell

  1. Thermodynamics of Condensed Phases: Formula Unit Volume, "V[subscript m]", and the Determination of the Number of Formula Units, "Z", in a Crystallographic Unit Cell

    Science.gov (United States)

    Glasser, Leslie

    2011-01-01

    Formula unit (or molecular) volume, "V[subscript m]", is related to many thermodynamic and physical properties of materials, so that knowledge of "V[subscript m]" is useful in prediction of such properties for known and even hypothetical materials. The symbol "Z" represents the number of formula units in a crystallographic unit cell; "Z" thus…

  2. 3D-Printing Crystallographic Unit Cells for Learning Materials Science and Engineering

    Science.gov (United States)

    Rodenbough, Philip P.; Vanti, William B.; Chan, Siu-Wai

    2015-01-01

    Introductory materials science and engineering courses universally include the study of crystal structure and unit cells, which are by their nature highly visual 3D concepts. Traditionally, such topics are explored with 2D drawings or perhaps a limited set of difficult-to-construct 3D models. The rise of 3D printing, coupled with the wealth of…

  3. 3D-Printing Crystallographic Unit Cells for Learning Materials Science and Engineering

    Science.gov (United States)

    Rodenbough, Philip P.; Vanti, William B.; Chan, Siu-Wai

    2015-01-01

    Introductory materials science and engineering courses universally include the study of crystal structure and unit cells, which are by their nature highly visual 3D concepts. Traditionally, such topics are explored with 2D drawings or perhaps a limited set of difficult-to-construct 3D models. The rise of 3D printing, coupled with the wealth of…

  4. Crystallographic Information Resources

    Science.gov (United States)

    Glasser, Leslie

    2016-01-01

    Crystallographic information provides the fundamental basis for understanding the properties and behavior of materials. This data, such as chemical composition, unit cell dimensions, space group, and atomic positions, derives from the primary literature--that is, from published experimental measurement or theoretical calculation. Although the…

  5. Self-assembled ultra-nanocrystalline silicon films with preferred crystallographic orientation for solar cell applications

    Science.gov (United States)

    Banerjee, Amit; Das, Debajyoti

    2015-03-01

    Using low-pressure planar inductively coupled plasma CVD at 87% H2-dilution to the SiH4 plasma, nc-Si:H films are prepared that possess preferential growth along crystallographic orientation with I220/I111 > 1.2, bonded H-content of ∼5.5 at.%, a low microstructure factor of ∼0.56, along with a reasonably high σD ∼ 5.2 × 10-4 S cm-1, ΔE ∼ 143 meV and σPh ∼ 1.4 × 10-3 S cm-1. The growth of the nc-Si:H network has been optimized to a moderately high nanocrystallinity (∼68%), with an average grain size of ∼8 nm. The overall network comprises a significant fraction of ultra-nanocrystalline component, Xunc/Xnc ∼ 0.47, which are dominantly inhabited by the thermodynamically preferred crystallographic orientation that provides convenient electrical transport perpendicular to the film surface and subsequently could facilitate photovoltaic performance. The cross-sectional view of the fracture surface demonstrates columnar structures, closely correlated to the favored growth of the nanocrystallites along crystallographic orientation that retains direction perpendicular to the substrate surface. The underlying phenomena could be demonstrated as a consequence of preferential growth induced by high atomic H density present in the planar inductively coupled SiH4 plasma obtained via much lower H2-dilution compared to that realized in conventional capacitively coupled plasma-CVD. The nc-Si:H films with precise material properties as well as the allied low-pressure ICP-CVD growth process could be of significant use in further progress of nc-Si solar cells.

  6. Bi-Cell Unit for Fuel Cell.

    Science.gov (United States)

    The patent concerns a bi-cell unit for a fuel cell . The bi-cell unit is comprised of two electrode packs. Each of the electrode packs includes an...invention relates in general to a bi-cell unit for a fuel cell and in particular, to a bi-cell unit for a hydrazine-air fuel cell .

  7. Sickle Cell Unit.

    Science.gov (United States)

    Canipe, Stephen L.

    Included in this high school biology unit on sickle cell anemia are the following materials: a synopsis of the history of the discovery and the genetic qualities of the disease; electrophoresis diagrams comparing normal, homozygous and heterozygous conditions of the disease; and biochemical characteristics and population genetics of the disease. A…

  8. Superior Pre-Osteoblast Cell Response of Etched Ultrafine-Grained Titanium with a Controlled Crystallographic Orientation

    Science.gov (United States)

    Baek, Seung Mi; Shin, Myeong Hwan; Moon, Jongun; Jung, Ho Sang; Lee, See Am; Hwang, Woonbong; Yeom, Jong Taek; Hahn, Sei Kwang; Kim, Hyoung Seop

    2017-03-01

    Ultrafine-grained (UFG) Ti for improved mechanical performance as well as its surface modification enhancing biofunctions has attracted much attention in medical industries. Most of the studies on the surface etching of metallic biomaterials have focused on surface topography and wettability but not crystallographic orientation, i.e., texture, which influences the chemical as well as the physical properties. In this paper, the influences of texture and grain size on roughness, wettability, and pre-osteoblast cell response were investigated in vitro after HF etching treatment. The surface characteristics and cell behaviors of ultrafine, fine, and coarse-grained Ti were examined after the HF etching. The surface roughness during the etching treatment was significantly increased as the orientation angle from the basal pole was increased. The cell adhesion tendency of the rough surface was promoted. The UFG Ti substrate exhibited a higher texture energy state, rougher surface, enhanced hydrophilic wettability, and better cell adhesion and proliferation behaviors after etching than those of the coarse- and fine-grained Ti substrates. These results provide a new route for enhancing both mechanical and biological performances using etching after grain refinement of Ti.

  9. Quantum crystallographic charge density of urea

    Directory of Open Access Journals (Sweden)

    Michael E. Wall

    2016-07-01

    Full Text Available Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.

  10. Quantum crystallographic charge density of urea.

    Science.gov (United States)

    Wall, Michael E

    2016-07-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.

  11. Quantum crystallographic charge density of urea

    Science.gov (United States)

    Wall, Michael E.

    2016-01-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement. PMID:27437111

  12. Crystallographic topology and its applications

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, C.K.; Burnett, M.N. [Oak Ridge National Lab., TN (United States); Dunbar, W.D. [Simon`s Rock Coll., Great Barrington, MA (United States). Div. of Natural Sciences and Mathematics

    1996-10-01

    Geometric topology and structural crystallography concepts are combined to define a new area we call Structural Crystallographic Topology, which may be of interest to both crystallographers and mathematicians. In this paper, we represent crystallographic symmetry groups by orbifolds and crystal structures by Morse - functions. The Morse function uses mildly overlapping Gaussian thermal-motion probability density functions centered on atomic sites to form a critical net with peak, pass, pale, and pit critical points joined into a graph by density gradient-flow separatrices. Critical net crystal structure drawings can be made with the ORTEP-III graphics pro- An orbifold consists of an underlying topological space with an embedded singular set that represents the Wyckoff sites of the crystallographic group. An orbifold for a point group, plane group, or space group is derived by gluing together equivalent edges or faces of a crystallographic asymmetric unit. The critical-net-on-orbifold model incorporates the classical invariant lattice complexes of crystallography and allows concise quotient-space topological illustrations to be drawn without the repetition that is characteristic of normal crystal structure drawings.

  13. The New NRL Crystallographic Database

    Science.gov (United States)

    Mehl, Michael; Curtarolo, Stefano; Hicks, David; Toher, Cormac; Levy, Ohad; Hart, Gus

    For many years the Naval Research Laboratory maintained an online graphical database of crystal structures for a wide variety of materials. This database has now been redesigned, updated and integrated with the AFLOW framework for high throughput computational materials discovery (http://materials.duke.edu/aflow.html). For each structure we provide an image showing the atomic positions; the primitive vectors of the lattice and the basis vectors of every atom in the unit cell; the space group and Wyckoff positions; Pearson symbols; common names; and Strukturbericht designations, where available. References for each structure are provided, as well as a Crystallographic Information File (CIF). The database currently includes almost 300 entries and will be continuously updated and expanded. It enables easy search of the various structures based on their underlying symmetries, either by Bravais lattice, Pearson symbol, Strukturbericht designation or commonly used prototypes. The talk will describe the features of the database, and highlight its utility for high throughput computational materials design. Work at NRL is funded by a Contract with the Duke University Department of Mechanical Engineering.

  14. Crystallographic structure of sea ice along a salinity gradient and environmental control of microalgae in the brine cells

    Science.gov (United States)

    Legendre, L.; Aota, M.; Shirasawa, K.; Martineau, M.-J.; Ishikawa, M.

    1991-08-01

    Duplicate ice cores were taken in southeastern Hudson Bay (Canadian Arctic), at 8 stations along a transect, from the mouth of the Great Whale River to saline waters 25 km offshore. One core from each station was cut into 10-cm sections, which were melted at room temperature for determinations of salinity, nutrients, algal pigments and taxonomic composition of the microalgal assemblages. On the second core, thin sections were cut every 2 cm to optically determine the ratio of brine/gas pockets to the total sections. Relative volumes of brine in melted samples were computed from the observed ratios and calculated values, and used to convert per unit brine volume the concentrations of pigments, nutrients and algal cells, initially measured per unit volume of melted sample. Salinity of the melted samples indicate the presence of freshwater beneath the sea ice close to shore throughout the growth season, and the vertical salinity profiles suggest intermittent intrusions of freshwater. Nutrient concentrations in the brine were high, suggesting that microalgae in the brine cells were generally not nutrient limited. Concentrations of ice algae in the brine cells reached relatively high values, that are often of the same order as those reported for eutrophic marine waters. Statistical analyses identified the rate of ice growth as the most important factor controlling the vertical and horizontal distributions of algal biomass and taxonomic composition in the sea ice, along the salinity gradient. Higher biomasses were generally associated with slower ice growth and also possibly lower grazing activity. In addition, the rate of ice growth influenced the distribution of microalgal assemblages, with nitrogen limitation potentially playing a secondary role in some instances.

  15. Acanthamoeba polyphaga mimivirus NDK: preliminary crystallographic analysis of the first viral nucleoside diphosphate kinase.

    Science.gov (United States)

    Jeudy, Sandra; Coutard, Bruno; Lebrun, Régine; Abergel, Chantal

    2005-06-01

    The complete sequence of the largest known double-stranded DNA virus, Acanthamoeba polyphaga mimivirus, has recently been determined [Raoult et al. (2004), Science, 306, 1344-1350] and revealed numerous genes not expected to be found in a virus. A comprehensive structural and functional study of these gene products was initiated [Abergel et al. (2005), Acta Cryst. F61, 212-215] both to better understand their role in the virus physiology and to obtain some clues to the origin of DNA viruses. Here, the preliminary crystallographic analysis of the viral nucleoside diphosphate kinase protein is reported. The crystal belongs to the cubic space group P2(1)3, with unit-cell parameter 99.425 A. The self-rotation function confirms that there are two monomers per asymmetric unit related by a twofold non-crystallographic axis and that the unit cell thus contains four biological entities.

  16. Unit: Cells, Inspection Set, National Trial Print.

    Science.gov (United States)

    Australian Science Education Project, Toorak, Victoria.

    This trial version of a unit is the series being produced by the Australian Science Education Project provides instructions for students to prepare a variety of cell types and examine them with microscopes. It also gives some information about the variety and function of cells. The core of the unit, which all students are expected to complete,…

  17. Crystallization and preliminary crystallographic characterization of an SH3 domain from the IB1 scaffold protein

    DEFF Research Database (Denmark)

    Dar, Imran; Bonny, Christophe; Pedersen, Jan Torleif

    2003-01-01

    with unmodified protein and deliberately oxidized protein have led to different crystal forms. X-ray data have been collected to 3.0 A resolution from a crystal form with rectangular prism morphology. These crystals are orthorhombic (P2(1)2(1)2(1)), with unit-cell parameters a = 45.9, b = 57.0, c = 145.5 A....... These are the first crystallographic data on a scaffold molecule such as IB1 to be reported....

  18. Macromolecular crystallographic estructure refinement

    Directory of Open Access Journals (Sweden)

    Afonine, Pavel V.

    2015-04-01

    Full Text Available Model refinement is a key step in crystallographic structure determination that ensures final atomic structure of macromolecule represents measured diffraction data as good as possible. Several decades have been put into developing methods and computational tools to streamline this step. In this manuscript we provide a brief overview of major milestones of crystallographic computing and methods development pertinent to structure refinement.El refinamiento es un paso clave en el proceso de determinación de una estructura cristalográfica al garantizar que la estructura atómica de la macromolécula final represente de la mejor manera posible los datos de difracción. Han hecho falta varias décadas para poder desarrollar nuevos métodos y herramientas computacionales dirigidas a dinamizar esta etapa. En este artículo ofrecemos un breve resumen de los principales hitos en la computación cristalográfica y de los nuevos métodos relevantes para el refinamiento de estructuras.

  19. Phaser crystallographic software.

    Science.gov (United States)

    McCoy, Airlie J; Grosse-Kunstleve, Ralf W; Adams, Paul D; Winn, Martyn D; Storoni, Laurent C; Read, Randy J

    2007-08-01

    Phaser is a program for phasing macromolecular crystal structures by both molecular replacement and experimental phasing methods. The novel phasing algorithms implemented in Phaser have been developed using maximum likelihood and multivariate statistics. For molecular replacement, the new algorithms have proved to be significantly better than traditional methods in discriminating correct solutions from noise, and for single-wavelength anomalous dispersion experimental phasing, the new algorithms, which account for correlations between F(+) and F(-), give better phases (lower mean phase error with respect to the phases given by the refined structure) than those that use mean F and anomalous differences DeltaF. One of the design concepts of Phaser was that it be capable of a high degree of automation. To this end, Phaser (written in C++) can be called directly from Python, although it can also be called using traditional CCP4 keyword-style input. Phaser is a platform for future development of improved phasing methods and their release, including source code, to the crystallographic community.

  20. Reversible (unitized) PEM fuel cell devices

    Energy Technology Data Exchange (ETDEWEB)

    Mitlitsky, F; Myers, B; Smith, W F; Weisberg, Molter, T M

    1999-06-01

    Regenerative fuel cells (RFCs) are enabling for many weight-critical portable applications, since the packaged specific energy (>400 Wh/kg) of properly designed lightweight RFC systems is several-fold higher than that of the lightest weight rechargeable batteries. RFC systems can be rapidly refueled (like primary fuel cells), or can be electrically recharged (like secondary batteries) if a refueling infrastructure is not conveniently available. Higher energy capacity systems with higher performance, reduced weight, and freedom from fueling infrastructure are the features that RFCs promise for portable applications. Reversible proton exchange membrane (PEM) fuel cells, also known as unitized regenerative fuel cells (URFCs), or reversible regenerative fuel cells, are RFC systems which use reversible PEM cells, where each cell is capable of operating both as a fuel cell and as an electrolyzer. URFCs further economize portable device weight, volume, and complexity by combining the functions of fuel cells and electrolyzers in the same hardware, generally without any system performance or efficiency reduction. URFCs are being made in many forms, some of which are already small enough to be portable. Lawrence Livermore National Laboratory (LLNL) has worked with industrial partners to design, develop, and demonstrate high performance and high cycle life URFC systems. LLNL is also working with industrial partners to develop breakthroughs in lightweight pressure vessels that are necessary for URFC systems to achieve the specific energy advantages over rechargeable batteries. Proton Energy Systems, Inc. (Proton) is concurrently developing and commercializing URFC systems (UNIGEN' product line), in addition to PEM electrolyzer systems (HOGEN' product line), and primary PEM fuel cell systems. LLNL is constructing demonstration URFC units in order to persuade potential sponsors, often in their own conference rooms, that advanced applications based on URFC s are

  1. CIF (Crystallographic Information File): A Standard for Crystallographic Data Interchange

    Science.gov (United States)

    Brown, I. D.

    1996-01-01

    The Crystallographic Information File (CIF) uses the self-defining STAR file structure. This requires the creation of a dictionary of data names and definitions. A basic dictionary of terms needed to describe the crystal structures of small molecules was approved in 1991 and is currently used for the submission of papers to Acta Crystallographica C. A number of extensions to this dictionary are in preparation. By storing the dictionary itself as a STAR file, the definitions and relationships in the CIF dictionary become computer interpretable. This offers many possibilities for the automatic handling of crystallographic information. PMID:27805170

  2. The birth of the European Crystallographic Committee (ECC) and of the European Crystallographic Meetings (ECMs)

    Science.gov (United States)

    Authier, A.

    2010-01-01

    This article describes the circumstances of the establishment of the European Crystallographic Committee, now the European Crystallographic Association, a regional associate of the IUCr, and of the European Crystallographic Meetings.

  3. Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies

    Science.gov (United States)

    Kankanamalage, Anushka C. Galasiti; Kim, Yunjeong; Weerawarna, Pathum M.; Uy, Roxanne Adeline Z.; Damalanka, Vishnu C.; Mandadapu, Sivakoteswara Rao; Alliston, Kevin R.; Mehzabeen, Nurjahan; Battaile, Kevin P.; Lovell, Scott; Chang, Kyeong-Ok; Groutas, William C.

    2015-01-01

    Norovirus infection constitutes the primary cause of acute viral gastroenteritis. There are currently no vaccines or norovirus-specific antiviral therapeutics available for the management of norovirus infection. Norovirus 3C-like protease is essential for viral replication, consequently, inhibition of this enzyme is a fruitful avenue of investigation that may lead to the emergence of anti-norovirus therapeutics. We describe herein the optimization of dipeptidyl inhibitors of norovirus 3C-like protease using iterative SAR, X-ray crystallographic, and enzyme and cell-based studies. We also demonstrate herein in vivo efficacy of an inhibitor using the murine model of norovirus infection. PMID:25761614

  4. Cassia grandis Linn. f. seed galactomannan: structural and crystallographical studies.

    Science.gov (United States)

    Joshi, Harsha; Kapoor, Virendra P

    2003-09-01

    Cassia grandis is a small or medium sized tree, found in abundance throughout India. The seeds contain about 50% endosperm gum and possess the characteristics of becoming a potential source of seed gum. The purified polysaccharide has been characterized as a pure galactomannan having a mannose-galactose ratio of 3.15; molecular weight (Mw) 80,200; polydispersity (Mw/Mn), 1.35 and intrinsic viscosity [eta], 848 mL/g. Methylation, periodate oxidation, Smith degradation and 13C NMR studies confirm that the polysaccharide has the basic structure of legume galactomannans consisting of a beta-(1-->4)-linked main mannan backbone to which galactose units are attached at O-6. The orthorhombic lattice constants of the hydrated gum are as follows: a=9.00, b=24.81, c=10.30 A. The crystallographic data establish that the probable space group symmetry of the unit cell is P2(1)2(1)2. The results are in contradiction to earlier reports (Indian J. Chem. 16B (1978) 966; J. Indian Chem. Soc. 55 (1978) 1216) in which a non-galactomannan polysaccharide structure has been assigned having a main chain of (1-->4)-linked galactose and mannose units in the molar ratio 6:3, where 50% of the galactose units branched with two galactose and one mannose through 1-->3 linkage.

  5. The Crystallographic Information File (CIF

    Directory of Open Access Journals (Sweden)

    I D Brown

    2006-11-01

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

  6. Crystallization and preliminary crystallographic analysis of recombinant human galectin-1

    Energy Technology Data Exchange (ETDEWEB)

    Scott, Stacy A. [Institute for Glycomics, Gold Coast Campus, Griffith University, Queensland 4222 (Australia); Scott, Ken [School of Biological Sciences, University of Auckland, Auckland (New Zealand); Blanchard, Helen, E-mail: h.blanchard@griffith.edu.au [Institute for Glycomics, Gold Coast Campus, Griffith University, Queensland 4222 (Australia)

    2007-11-01

    Human galectin-1 has been cloned, expressed in E. coli, purified and crystallized in the presence of both lactose (ligand) and β-mercaptoethanol under six different conditions. The X-ray diffraction data obtained have enabled the assignment of unit-cell parameters for two novel crystal forms of human galectin-1. Galectin-1 is considered to be a regulator protein as it is ubiquitously expressed throughout the adult body and is responsible for a broad range of cellular regulatory functions. Interest in galectin-1 from a drug-design perspective is founded on evidence of its overexpression by many cancers and its immunomodulatory properties. The development of galectin-1-specific inhibitors is a rational approach to the fight against cancer because although galectin-1 induces a plethora of effects, null mice appear normal. X-ray crystallographic structure determination will aid the structure-based design of galectin-1 inhibitors. Here, the crystallization and preliminary diffraction analysis of human galectin-1 crystals generated under six different conditions is reported. X-ray diffraction data enabled the assignment of unit-cell parameters for crystals grown under two conditions, one belongs to a tetragonal crystal system and the other was determined as monoclinic P2{sub 1}, representing two new crystal forms of human galectin-1.

  7. 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.

  8. Acanthamoeba polyphaga mimivirus NDK: preliminary crystallographic analysis of the first viral nucleoside diphosphate kinase

    Energy Technology Data Exchange (ETDEWEB)

    Jeudy, Sandra [Information Génomique et Structurale, CNRS UPR 2589, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France); Coutard, Bruno [Architecture et Fonction des Macromolecules Biologiques, CNRS UMR 6098, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France); Lebrun, Régine [IBSM, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France); Abergel, Chantal, E-mail: chantal.abergel@igs.cnrs-mrs.fr [Information Génomique et Structurale, CNRS UPR 2589, 31 Chemin Joseph Aiguier, 13402 Marseille CEDEX 20 (France)

    2005-06-01

    A. polyphaga mimivirus, the largest known double-stranded DNA virus, is the first virus to exhibit a nucleoside diphosphate kinase gene. The expression and crystallization of the viral NDK are reported. The complete sequence of the largest known double-stranded DNA virus, Acanthamoeba polyphaga mimivirus, has recently been determined [Raoult et al. (2004 ▶), Science, 306, 1344–1350] and revealed numerous genes not expected to be found in a virus. A comprehensive structural and functional study of these gene products was initiated [Abergel et al. (2005 ▶), Acta Cryst. F61, 212–215] both to better understand their role in the virus physiology and to obtain some clues to the origin of DNA viruses. Here, the preliminary crystallographic analysis of the viral nucleoside diphosphate kinase protein is reported. The crystal belongs to the cubic space group P2{sub 1}3, with unit-cell parameter 99.425 Å. The self-rotation function confirms that there are two monomers per asymmetric unit related by a twofold non-crystallographic axis and that the unit cell thus contains four biological entities.

  9. Triboluminescence dominated by crystallographic orientation

    Science.gov (United States)

    Wang, Kuifang; Ma, Liran; Xu, Xuefeng; Wen, Shizhu; Luo, Jianbin

    2016-05-01

    Triboluminescence (TL) is an optical phenomenon that has a long and varied history with broad applications, such as damage detection, X-ray source, and mass health monitoring sensor. So far, the properties and mechanisms of TL remain not completely understood. The TL properties emitted during the sliding contact between Al2O3 and SiO2 surfaces were studied along different crystallographic orientations. In this study, the TL intensity of Al2O3 was significantly enhanced as Al2O3 surface was along a particular crystallographic orientation, which is an unconventional phenomenon. TL enhancement of Al2O3 was not affected by air atmosphere and atomic stocking mode of Al2O3. The enhancement mechanism of Al2O3 may be influenced by the surface state of Al2O3. This work provides a new method to control the intensity of TL and novel ideas to elucidate the TL mechanism.

  10. Crystallographic properties of fertilizer compounds

    Energy Technology Data Exchange (ETDEWEB)

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

    1991-02-01

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

  11. Frequency Selective Surfaces with Nanoparticles Unit Cell

    Directory of Open Access Journals (Sweden)

    Nga Hung Poon

    2015-09-01

    Full Text Available The frequency selective surface (FSS is a periodic structure with filtering performance for optical and microwave signals. The general periodic arrays made with patterned metallic elements can act as an aperture or patch on a substrate. In this work, two kinds of materials were used to produce unit cells with various patterns. Gold nanoparticles of 25 nm diameter were used to form periodic monolayer arrays by a confined photocatalytic oxidation-based surface modification method. As the other material, silver gel was used to create multiple layers of silver. Due to the ultra-thin nature of the self-assembled gold nanoparticle monolayer, it is very easy to penetrate the FSS with terahertz radiation. However, the isolated silver islands made from silver gel form thicker multiple layers and contribute to much higher reflectance. This work demonstrated that multiple silver layers are more suitable than gold nanoparticles for use in the fabrication of FSS structures.

  12. Imaging the impact on cuprate superconductivity of varying the interatomic distances within individual crystal unit cells.

    Science.gov (United States)

    Slezak, J A; Lee, Jinho; Wang, M; McElroy, K; Fujita, K; Andersen, B M; Hirschfeld, P J; Eisaki, H; Uchida, S; Davis, J C

    2008-03-04

    Many theoretical models of high-temperature superconductivity focus only on the doping dependence of the CuO(2)-plane electronic structure. However, such models are manifestly insufficient to explain the strong variations in superconducting critical temperature, T(c), among cuprates that have identical hole density but are crystallographically different outside of the CuO(2) plane. A key challenge, therefore, has been to identify a predominant out-of-plane influence controlling the superconductivity, with much attention focusing on the distance d(A) between the apical oxygen and the planar copper atom. Here we report direct determination of how variations in interatomic distances within individual crystalline unit cells affect the superconducting energy-gap maximum Delta of Bi(2)Sr(2)CaCu(2)O(8+delta). In this material, quasiperiodic variations of unit cell geometry occur in the form of a bulk crystalline "supermodulation." Within each supermodulation period, we find approximately 9 +/- 1% cosinusoidal variation in local Delta that is anticorrelated with the associated d(A) variations. Furthermore, we show that phenomenological consistency would exist between these effects and the random Delta variations found near dopant atoms if the primary effect of the interstitial dopant atom is to displace the apical oxygen so as to diminish d(A) or tilt the CuO(5) pyramid. Thus, we reveal a strong, nonrandom out-of-plane effect on cuprate superconductivity at atomic scale.

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

    Science.gov (United States)

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

    2011-02-01

    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.

  14. Lithium-Ion Cell Charge-Control Unit Developed

    Science.gov (United States)

    Reid, Concha M.; Manzo, Michelle A.; Buton, Robert M.; Gemeiner, Russel

    2005-01-01

    A lithium-ion (Li-ion) cell charge-control unit was developed as part of a Li-ion cell verification program. This unit manages the complex charging scheme that is required when Li-ion cells are charged in series. It enables researchers to test cells together as a pack, while allowing each cell to charge individually. This allows the inherent cell-to-cell variations to be addressed on a series string of cells and reduces test costs substantially in comparison to individual cell testing.

  15. Novel negative mass density resonant metamaterial unit cell

    Energy Technology Data Exchange (ETDEWEB)

    Cselyuszka, Norbert, E-mail: cselyu@yahoo.com; Sečujski, Milan, E-mail: secujski@uns.ac.rs; Crnojević-Bengin, Vesna, E-mail: bengin@uns.ac.rs

    2015-01-02

    In this paper a novel resonant unit cell of one-dimensional acoustic metamaterials is presented, which exhibits negative effective mass density. We theoretically analyze the unit cell and develop a closed analytical formula for its effective mass density. Then we proceed to demonstrate left-handed propagation of acoustic waves using the proposed unit cell. Finally, we present its dual-band version, capable of operating at two independent frequencies. - Highlights: • A novel acoustic metamaterial unit cell provides Lorentz-type resonant effective mass density. • Analytical formula for effective mass density is derived. • Acoustic bandstop medium and left-handed metamaterial based on the novel unit cell are presented. • Modified version of the unit cell, operating at two independent frequencies, is proposed.

  16. Crystallographic structure of ubiquitin in complex with cadmium ions

    Directory of Open Access Journals (Sweden)

    Cheung Peter

    2009-12-01

    Full Text Available Abstract Background Ubiquitination plays a critical role in regulating many cellular processes, from DNA repair and gene transcription to cell cycle and apoptosis. It is catalyzed by a specific enzymatic cascade ultimately leading to the conjugation of ubiquitin to lysine residues of the target protein that can be the ubiquitin molecule itself and to the formation of poly-ubiquitin chains. Findings We present the crystal structure at 3.0 Å resolution of bovine ubiquitin crystallized in presence of cadmium ions. Two molecules of ubiquitin are present in the asymmetric unit. Interestingly this non-covalent dimeric arrangement brings Lys-6 and Lys-63 of each crystallographically-independent monomer in close contact with the C-terminal ends of the other monomer. Residues Leu-8, Ile-44 and Val-70 that form a hydrophobic patch at the surface of the Ub monomer are trapped at the dimer interface. Conclusions The structural basis for signalling by poly-Ub chains relies on a visualization of conformations of alternatively linked poly-Ub chains. This arrangement of ubiquitin could illustrate how linkages involving Lys-6 or Lys-63 of ubiquitin are produced in the cell. It also details how ubiquitin molecules can specifically chelate cadmium ions.

  17. 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

    2015-08-01

    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.

  18. Recombinant production, crystallization and X-ray crystallographic structure determination of the peptidyl-tRNA hydrolase of Pseudomonas aeruginosa

    Energy Technology Data Exchange (ETDEWEB)

    Hughes, Ronny C.; McFeeters, Hana; Coates, Leighton; McFeeters, Robert L.

    2014-10-15

    The peptidyl-tRNA hydrolase enzyme from the pathogenic bacterium Pseudomonas aeruginosa (Pth; EC 3.1.1.29) has been cloned, expressed in Escherichia coli and crystallized for X-ray structural analysis. Suitable crystals were grown using the sitting-drop vapour-diffusion method after one week of incubation against a reservoir solution consisting of 20% polyethylene glycol 4000, 100 mM Tris pH 7.5, 10%(v/v) isopropyl alcohol. The crystals were used to obtain the three-dimensional structure of the native protein at 1.77 Å resolution. The structure was determined by molecular replacement of the crystallographic data processed in space group P6122 with unit-cell parameters a = b = 63.62,c = 155.20 Å, α = β = 90, γ = 120°. The asymmetric unit of the crystallographic lattice was composed of a single copy of the enzyme molecule with a 43% solvent fraction, corresponding to a Matthews coefficient of 2.43 Å3 Da-1. The crystallographic structure reported here will serve as the foundation for future structure-guided efforts towards the development of novel small-molecule inhibitors specific to bacterial Pths.

  19. A Unit Cell Laboratory Experiment: Marbles, Magnets, and Stacking Arrangements

    Science.gov (United States)

    Collins, David C.

    2011-01-01

    An undergraduate first-semester general chemistry laboratory experiment introducing face-centered, body-centered, and simple cubic unit cells is presented. Emphasis is placed on the stacking arrangement of solid spheres used to produce a particular unit cell. Marbles and spherical magnets are employed to prepare each stacking arrangement. Packing…

  20. Preparation, crystallization and preliminary crystallographic analysis of old yellow enzyme from Trypanosoma cruzi

    Energy Technology Data Exchange (ETDEWEB)

    Sugiyama, Shigeru [Maruwa Foods Co. Ltd, Tsutsui-cho 170-1, Yamatokoriyama, Nara 639-1123 (Japan); Tokuoka, Keiji [Department of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamada-Oka, Suita, Osaka 565-0871 (Japan); Uchiyama, Nahoko [Department of Molecular Behavioral Biology, Osaka Bioscience Institute, Osaka 565-0874 (Japan); Okamoto, Naoki; Okano, Yousuke; Matsumura, Hiroyoshi [Department of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamada-Oka, Suita, Osaka 565-0871 (Japan); Inaka, Koji [Maruwa Foods Co. Ltd, Tsutsui-cho 170-1, Yamatokoriyama, Nara 639-1123 (Japan); Urade, Yoshihiro [Department of Molecular Behavioral Biology, Osaka Bioscience Institute, Osaka 565-0874 (Japan); Inoue, Tsuyoshi, E-mail: inouet@chem.eng.osaka-u.ac.jp [Department of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamada-Oka, Suita, Osaka 565-0871 (Japan); Maruwa Foods Co. Ltd, Tsutsui-cho 170-1, Yamatokoriyama, Nara 639-1123 (Japan)

    2007-10-01

    Old yellow enzyme from Trypanosoma cruzi, has been crystallized using the hanging-drop vapour-diffusion method. Old yellow enzyme (OYE) is an NADPH oxidoreductase that contains a flavin mononucleotide as a prosthetic group. The OYE from Trypanosoma cruzi, which produces prostaglandin F{sub 2α}, a potent mediator of various physiological and pathological processes, from prostaglandin H2. The protein was recombinantly expressed and purified from Escherichia coli and was crystallized using the hanging-drop vapour-diffusion method. The crystal belongs to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 56.3, b = 78.8, c = 78.8 Å, β = 93.4° and two molecules per asymmetric unit. The crystals were suitable for X-ray crystallographic studies and diffracted to 1.70 Å resolution. A Patterson search method is in progress using the structure of OYE from Pseudomonas putida as a starting model.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2005-04-01

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

  2. Crystallographic superstructure in R2PdSi3 compounds (R=heavy rare earth)

    Science.gov (United States)

    Tang, Fei; Frontzek, Matthias; Dshemuchadse, Julia; Leisegang, Tilmann; Zschornak, Matthias; Mietrach, Robert; Hoffmann, Jens-Uwe; Löser, Wolfgang; Gemming, Sibylle; Meyer, Dirk C.; Loewenhaupt, Michael

    2011-09-01

    The R2PdSi3 intermetallic compounds have been reported to crystallize in a hexagonal AlB2-derived structure, with the rare earth atoms on the Al sites and Pd and Si atoms randomly distributed on the B sites. However, the intricate magnetic properties observed in the series of compounds have always suggested complications to the assumed structure. To clarify the situation, x-ray and neutron diffraction measurements were performed on the heavy rare earth compounds with R=Gd, Tb, Dy, Ho, Er, Tm, which revealed the existence of a crystallographic superstructure. The superstructure features a doubled unit cell in the hexagonal basal plane and an octuplication along the perpendicular c direction with respect to the primitive cell. No structural transition was observed between 300 and 1.5 K. Extended x-ray absorption fine structure (EXAFS) analysis as well as density functional theory (DFT) calculations were utilized to investigate the local environments of the respective atoms. In this paper the various experimental results will be presented and it will be shown that the superstructure is mainly due to the Pd-Si order on the B sites. A structure model will be proposed to fully describe the superstructure of Pd-Si order in R2PdSi3. The connection between the crystallographic superstructure and the magnetic properties will be discussed in the framework of the presented model.

  3. Preliminary crystallographic data for the thiamin diphosphate-dependent enzyme pyruvate decarboxylase from brewers' yeast.

    Science.gov (United States)

    Dyda, F; Furey, W; Swaminathan, S; Sax, M; Farrenkopf, B; Jordan, F

    1990-10-15

    Single crystals of the thiamin diphosphate (the vitamin B1 coenzyme)-dependent enzyme pyruvate decarboxylase (EC 4.1.1.1) from brewers' yeast have been grown using polyethylene glycol as a precipitating agent. Crystals of the homotetrameric version alpha 4 of the holoenzyme are triclinic, space group P1, with cell constants a = 81.0, b = 82.4, c = 116.6 A, alpha = 69.5 beta = 72.6, gamma = 62.4 degrees. The crystals are reasonably stable in a rotating anode x-ray beam and diffract to at least 2.5 A resolution. The Vm value of 2.55 A/dalton is consistent with a unit cell containing four subunits with mass of approximately 60 kDa each. Rotation function results with native data indicate strong non-crystallographic 222 symmetry relating the four identical subunits, thus density averaging methods are likely to play a role in the structure determination.

  4. Internet Based Open Access Crystallographic Databases

    Science.gov (United States)

    Upreti, Girish; Seipel, Bjoern; Harvey, Morgan; Garrick, Will; Moeck, Peter

    2006-05-01

    Two freely accessible crystallographic databases are discussed: the Crystallographic Open Database (COD, http://crystallography.net) which contains over 37,000 crystal structures, and the Nano-Crystallography Database (NCD, http://nanocrystallography.research.pdx.edu) which we recently started to support image-based nanocrystallography and (nano) materials science education. Both databases collect crystallographic relevant information in a standardized format; the Crystallographic Information File (CIF). CIF is the standard file format adopted by the International Union of Crystallography (http://iucr.org) for the archiving and distribution of crystallographic information. A subset of the COD, the Predicted Crystallographic Online Database, allows for 3D structural displays of structural polyhedra and wireframes of approximately 2,600 entries. Since electron microscopist are interested in simple, yet technologically important materials, the crystallographic information for those materials will be included in our database. At our NCD site, entries in the COD and the NCD can be visualized in three dimensions (3D) along with (2D) lattice fringe fingerprints plots. The latter supports the identification of unknown nanocrystal phases from high-resolution transmission electron microscopy (HRTEM) images. Morphological crystal information from the database ``Bestimmungstabellen f"ur Kristalle/ ???????????? ??????????,'' (A.K. Boldyrew and W.W. Doliwo-Dobrowolsky, Zentrales Wissenschaftlichers Institute der Geologie und Sch"urfung, Leningrad/ Moscow, 1937/1939) will also be included in the NCD to support image-based nanocrystallography in 3D.

  5. Defining the Crystallographic Fingerprint of Extraterrestrial Treasures

    Science.gov (United States)

    Forman, L. V.; Bland, P. A.; Timms, N. E.; Daly, L.; Benedix, G. K.; Trimby, P. W.

    2016-08-01

    An approach to determine the crystallographic fingerprint of chondritic matrix grains, which is complimentary to the geochemical signature commonly identified to constrain some aspects of the petrogenesis of a sample.

  6. 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.

  7. Fabrication and characteristics of unit cell for SOFC

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Gwi-Yeol; Eom, Seung-Wook; Moon, Seong-In [Korea Electrotechnology Research Institute, Kyongnam (Korea, Republic of)] [and others

    1996-12-31

    Research and development on solid oxide fuel cells in Korea have been mainly focused on unit cell and small stack. Fuel cell system is called clean generation system which not cause NOx or SOx. It is generation efficiency come to 50-60% in contrast to 40% of combustion generation system. Among the fuel cell system, solid oxide fuel cell is constructed of ceramics, so stack construction is simple, power density is very high, and there are no corrosion problems. The object of this study is to develop various composing material for SOFC generation system, and to test unit cell performance manufactured. So we try to present a guidance for developing mass power generation system. We concentrated on development of manufacturing process for cathode, anode and electrolyte.

  8. Nexus, crystallographic computing all around the world.

    Science.gov (United States)

    Cranswick, Lachlan Michael David; Bisson, William; Cockcroft, Jeremy Karl

    2008-01-01

    Crystallographic Nexus CD-ROMs, containing a range of free crystallographic software for single-crystal and powder diffraction available on the Internet, have been distributed on request since 1996. The free CD is made in the form of a ;virtual Internet' with the main intent of benefiting crystallographers with inadequate Internet access. The IUCr funds an annual/biennial update which is distributed to known previous recipients. Feedback from current recipients indicates the CD is still useful. The most current IUCr-funded CD is being produced by the CCP14 project at University College London and The Royal Institution UK for distribution to the ECM 2007 and AsCA 2007 conferences.

  9. Learning about the Unit Cell and Crystal Lattice with Computerized Simulations and Games: A Pilot Study

    Science.gov (United States)

    Luealamai, Sutha; Panijpan, Bhinyo

    2012-01-01

    The authors have developed a computer-based learning module on the unit cell of various types of crystal. The module has two components: the virtual unit cell (VUC) part and the subsequent unit cell hunter part. The VUC is a virtual reality simulation for students to actively arrive at the unit cell from exploring, from a broad view, the crystal…

  10. Learning about the Unit Cell and Crystal Lattice with Computerized Simulations and Games: A Pilot Study

    Science.gov (United States)

    Luealamai, Sutha; Panijpan, Bhinyo

    2012-01-01

    The authors have developed a computer-based learning module on the unit cell of various types of crystal. The module has two components: the virtual unit cell (VUC) part and the subsequent unit cell hunter part. The VUC is a virtual reality simulation for students to actively arrive at the unit cell from exploring, from a broad view, the crystal…

  11. Non-Crystallographic Symmetry in Packing Spaces

    Directory of Open Access Journals (Sweden)

    Valery G. Rau

    2013-01-01

    Full Text Available In the following, isomorphism of an arbitrary finite group of symmetry, non-crystallographic symmetry (quaternion groups, Pauli matrices groups, and other abstract subgroups, in addition to the permutation group, are considered. Application of finite groups of permutations to the packing space determines space tilings by policubes (polyominoes and forms a structure. Such an approach establishes the computer design of abstract groups of symmetry. Every finite discrete model of the real structure is an element of symmetry groups, including non-crystallographic ones. The set packing spaces of the same order N characterizes discrete deformation transformations of the structure.

  12. Fermi surface properties of paramagnetic NpCd{sub 11} with a large unit cell

    Energy Technology Data Exchange (ETDEWEB)

    Homma, Yoshiya; Aoki, Dai; Shiokawa, Yoshinobu [Institute for Materials Research, Tohoku University, Oarai, Ibaraki 311-1313 (Japan); Haga, Yoshinori; Sakai, Hironori; Ikeda, Shugo; Yamamoto, Etsuji; Nakamura, Akio; Onuki, Yoshichika [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Settai, Rikio [Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043 (Japan); Takeuchi, Tetsuya [Cryogenic Center, Osaka University, Toyonaka, Osaka 560-0043 (Japan); Yamagami, Hiroshi, E-mail: yhomma@imr.tohoku.ac.jp [Department of Physics, Faculty of Science, Kyoto Sangyo University, Kyoto 603-8555 (Japan)

    2010-03-15

    We succeeded in growing a high-quality single crystal of NpCd{sub 11} with the cubic BaHg{sub 11}-type structure by the Cd-self flux method. The lattice parameter of a = 9.2968(2) A and crystallographic positions of the atoms were determined by x-ray single-crystal structure analysis. From the results of the magnetic susceptibility and specific heat experiments, this compound is found to be a 5f-localized paramagnet with the singlet ground state in the crystalline electric field (CEF) scheme. Fermi surface properties were measured using the de Haas-van Alphen (dHvA) technique. Long-period oscillations were observed in the dHvA frequency range of 9.1 x 10{sup 5} to 1.9 x 10{sup 7} Oe, indicating small cross-sectional areas of Fermi surfaces, which is consistent with a small Brillouin zone based on a large unit cell. From the results of dHvA and magnetoresistance experiments, the Fermi surface of NpCd{sub 11} is found to consist of many kinds of closed Fermi surfaces and a multiply-connected-like Fermi surface, although the result of energy band calculations based on the 5f-localized Np{sup 3+}(5f{sup 4}) configuration reveals the existence of only closed Fermi surfaces. The corresponding cyclotron effective mass is small, ranging from 0.1 to 0.7 m{sub 0}, which is consistent with a small electronic specific heat coefficient {gamma} {approx_equal} 10mJ/K{sup 2{center_dot}}mol, revealing no hybridization between the 5f electrons and conduction electrons.

  13. Biology 23. Unit One -- The Cell: Structure and Physiology.

    Science.gov (United States)

    Nederland Independent School District, TX.

    GRADES OR AGES: Not given. SUBJECT MATTER: Biology, the structure and physiology of the cell. ORGANIZATION AND PHYSICAL APPEARANCE: There are four sections: a) objectives for the unit, b) bibliography, c) activities, and d) evaluation. The guide is directed to the student rather than the teacher. The guide is mimeographed and stapled, with no…

  14. Purification, crystallization and preliminary crystallographic studies of a Kunitz-type proteinase inhibitor from tamarind (Tamarindus indica) seeds.

    Science.gov (United States)

    Patil, Dipak N; Chaudhry, Anshul; Sharma, Ashwani K; Tomar, Shailly; Kumar, Pravindra

    2009-07-01

    A Kunitz-type proteinase inhibitor has been purified from tamarind (Tamarindus indica) seeds. SDS-PAGE analysis of a purified sample showed a homogeneous band corresponding to a molecular weight of 21 kDa. The protein was identified as a Kunitz-type proteinase inhibitor based on N-terminal amino-acid sequence analysis. It was crystallized by the vapour-diffusion method using PEG 6000. The crystals belonged to the orthorhombic space group C222(1), with unit-cell parameters a = 37.2, b = 77.1, c = 129.1 A. Diffraction data were collected to a resolution of 2.7 A. Preliminary crystallographic analysis indicated the presence of one proteinase inhibitor molecule in the asymmetric unit, with a solvent content of 44%.

  15. Expression, purification and preliminary crystallographic analysis of a haem-utilizing protein, HutX, from Vibrio cholerae

    Science.gov (United States)

    Su, Tiantian; Chi, Kaikai; Wang, Kang; Guo, Liming; Huang, Yan

    2015-01-01

    Vibrio cholerae, the causative agent of cholera, has developed a variety of mechanisms to obtain the limited-availability iron from human hosts. One important method for iron acquisition is through haem-uptake systems. Although the transport of haem has been widely studied, the fate of haem once it enters the cytoplasm remains an open question. Here, preliminary X-ray crystallographic analysis was performed on HutX, a member of the conserved haem-utilization operon from V. cholerae strain N16961. The crystals of HutX were found to belong to the orthorhombic space group C2221, with unit-cell parameters a = 50.1, b = 169.0, c = 81.8 Å. There are two protein molecules in the asymmetric unit, with a corresponding Matthews coefficient V M of 2.06 Å3 Da−1 and a solvent content of 40.28%. PMID:25664785

  16. Polymer electrolyte fuel cell mini power unit for portable application

    Science.gov (United States)

    Urbani, F.; Squadrito, G.; Barbera, O.; Giacoppo, G.; Passalacqua, E.; Zerbinati, O.

    This paper describes the design, realisation and test of a power unit based on a polymer electrolyte fuel cell, operating at room temperature, for portable application. The device is composed of an home made air breathing fuel cell stack, a metal hydride tank for H 2 supply, a dc-dc converter for power output control and a fan for stack cooling. The stack is composed by 10 cells with an active surface of 25 cm 2 and produces a rated power of 15 W at 6 V and 2 A. The stack successfully runs with end-off fed hydrogen without appreciable performance degradation during the time. The final assembled system is able to generate 12 W at 9.5 V, and power a portable DVD player for 3 h in continuous. The power unit has collected about 100 h of operation without maintenance.

  17. Polymer electrolyte fuel cell mini power unit for portable application

    Energy Technology Data Exchange (ETDEWEB)

    Urbani, F.; Squadrito, G.; Barbera, O.; Giacoppo, G.; Passalacqua, E. [CNR-ITAE, via Salita S. Lucia sopra Contesse n. 5, 98126 S. Lucia, Messina (Italy); Zerbinati, O. [Universita del Piemonte Orientale, Dip. di Scienze dell' Ambiente e della Vita, via Bellini 25/g, 15100 Alessandria (Italy)

    2007-06-20

    This paper describes the design, realisation and test of a power unit based on a polymer electrolyte fuel cell, operating at room temperature, for portable application. The device is composed of an home made air breathing fuel cell stack, a metal hydride tank for H{sub 2} supply, a dc-dc converter for power output control and a fan for stack cooling. The stack is composed by 10 cells with an active surface of 25 cm{sup 2} and produces a rated power of 15 W at 6 V and 2 A. The stack successfully runs with end-off fed hydrogen without appreciable performance degradation during the time. The final assembled system is able to generate 12 W at 9.5 V, and power a portable DVD player for 3 h in continuous. The power unit has collected about 100 h of operation without maintenance. (author)

  18. Crystallographic structural organization of human rhinovirus serotype 16, 14, 3, 2 and 1A

    Science.gov (United States)

    Janner, A.

    2006-07-01

    The capsid of the icosahedral virion is encapsulated between two polyhedra scaled according to the golden mean, each being composed of an icosahedron and a dodecahedron. Structural units of the coat proteins are enclosed into forms whose projections along the icosahedral symmetry axes obey the crystallographic law of rational indices.

  19. Microbial fuel cells as pollutant treatment units: Research updates.

    Science.gov (United States)

    Zhang, Quanguo; Hu, Jianjun; Lee, Duu-Jong

    2016-10-01

    Microbial fuel cells (MFC) are a device that can convert chemical energy in influent substances to electricity via biological pathways. Based on the consent that MFC technology should be applied as a waste/wastewater treatment unit rather than a renewable energy source, this mini-review discussed recent R&D efforts on MFC technologies for pollutant treatments and highlighted the challenges and research and development needs. Owing to the low power density levels achievable by larger-scale MFC, the MFC should be used as a device other than energy source such as being a pollutant treatment unit.

  20. Zero loss magnetic metamaterials using powered active unit cells.

    Science.gov (United States)

    Yuan, Yu; Popa, Bogdan-Ioan; Cummer, Steven A

    2009-08-31

    We report the design and experimental measurement of a powered active magnetic metamaterial with tunable permeability. The unit cell is based on the combination of an embedded radiofrequency amplifier and a tunable phase shifter, which together control the response of the medium. The measurements show that a negative permeability metamaterial with zero loss or even gain can be achieved through an array of such metamaterial cells. This kind of active metamaterial can find use in applications that are performance limited due to material losses.

  1. A heated vapor cell unit for DAVLL in atomic rubidium

    OpenAIRE

    McCarron, Daniel J.; Hughes, Ifan G.; Tierney, Patrick; Cornish, Simon L

    2007-01-01

    The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D2 transitions in atomic rubidium is described. A 5 cm-long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field...

  2. Composite Bipolar Plate for Unitized Fuel Cell/Electrolyzer Systems

    Science.gov (United States)

    Mittelsteadt, Cortney K.; Braff, William

    2009-01-01

    In a substantial improvement over present alkaline systems, an advanced hybrid bipolar plate for a unitized fuel cell/electrolyzer has been developed. This design, which operates on pure feed streams (H2/O2 and water, respectively) consists of a porous metallic foil filled with a polymer that has very high water transport properties. Combined with a second metallic plate, the pore-filled metallic plates form a bipolar plate with an empty cavity in the center.

  3. Advanced yield strength of interconnector ribbon for photovoltaic module using crystallographic texture control

    Science.gov (United States)

    Kang, Byungjun; Park, Nochang; Tark, Sung Ju; Oh, Won Wook; Park, Sungeun; Kim, Young Do; Lee, Hae-Seok; Kim, Donghwan

    2014-03-01

    This paper reports a study on reducing the yield strength of Cu ribbon wire used for Si solar cell interconnections in solar panels. Low yield strength Cu core should be used as the interconnector ribbon to minimize the fracture of Si solar cells during the tabbing process. We lowered the yield strength of Cu ribbon by controlling the crystallographic texture without increasing the annealing time and temperature. The crystallographic texture was controlled by lubrication in a cold rolling process. The crystallographic texture was observed by scanning electron microscopy with electron back scattered diffraction. A tensile test was performed for the comparison of the mechanical properties of Cu with and without lubrication. The average yield strength was 91.2 MPa with lubrication whereas the yield strength was 99.6 MPa without lubrication. The lower value of the lubricated samples seemed to be caused by the higher cube texture intensity than that of the samples without lubrication.

  4. Solid Oxide Fuel Cells coupled with a biomass gasification unit

    Directory of Open Access Journals (Sweden)

    Skrzypkiewicz Marek

    2016-01-01

    Full Text Available A possibility of fuelling a solid oxide fuel cell stack (SOFC with biomass fuels can be realized by coupling a SOFC system with a self-standing gasification unit. Such a solution enables multi-fuel operation, elasticity of the system as well as the increase of the efficiency of small-scale biomass-to-electricity conversion units. A system of this type, consisting of biomass gasification unit, gas purification unit, SOFC stack, anode off-gas afterburner and peripherals was constructed and operated successfully. During the process, biomass fuel (wood chips was gasified with air as gasification agent. The gasifier was capable of converting up to 30 kW of fuel to syngas with efficiencies up to 75%. Syngas leaving the gasification unit is delivered to a medium temperature adsorber for sulphur compounds removal. Steam is added to the purified fuel to maintain steam to carbon ratio higher than 2. The syngas then is passed to a SOFC stack through a fuel preheater. In such a configuration it was possible to operate a commercial 1.3 kW stack within its working regime. Conducted tests confirmed successful operation of a SOFC stack fuelled by biomass-sourced syngas.

  5. Diffusion-equation method for crystallographic figure of merits.

    Science.gov (United States)

    Markvardsen, Anders J; David, William I F

    2010-09-01

    Global optimization methods play a significant role in crystallography, particularly in structure solution from powder diffraction data. This paper presents the mathematical foundations for a diffusion-equation-based optimization method. The diffusion equation is best known for describing how heat propagates in matter. However, it has also attracted considerable attention as the basis for global optimization of a multimodal function [Piela et al. (1989). J. Phys. Chem. 93, 3339-3346]. The method relies heavily on available analytical solutions for the diffusion equation. Here it is shown that such solutions can be obtained for two important crystallographic figure-of-merit (FOM) functions that fully account for space-group symmetry and allow the diffusion-equation solution to vary depending on whether atomic coordinates are fixed or not. The resulting expression is computationally efficient, taking the same order of floating-point operations to evaluate as the starting FOM function measured in terms of the number of atoms in the asymmetric unit. This opens the possibility of implementing diffusion-equation methods for crystallographic global optimization algorithms such as structure determination from powder diffraction data.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-08-01

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

  7. Crystallographic theory of the martensitic transformation

    Directory of Open Access Journals (Sweden)

    Edwar A. Torres-López

    2014-08-01

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

  8. A preliminary neutron crystallographic study of thaumatin

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-05-01

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

  9. Quantum crystallographic charge density of urea

    OpenAIRE

    Wall, Michael E.

    2015-01-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crys...

  10. Growth of Casting Microcrack and Micropore in Single-crystal Superalloys Analysed by Three-Dimensional Unit Cell

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Finite element (FE) analysis was employed to investigate the casting microcrack and micropore growth in nickel-base single-crystal superalloys DD3. Based on the finite deformation rate-dependent crystallographic constitutive equation, the simulations of casting microcrack and micropore growth in three-dimensional unit cell model were carried out in a range of parameters including stress triaxiality, Lode parameter and type of activated slip systems. The FE results show that the stress triaxiality has profound effects on growth behavior,and the Lode parameter is also important for the casting microcrack and micropore growth. The type of operative slip systems has remarkable effect on casting microcrack and micropore growth, so the life of singlecrystal component is associated with the type of activated slip systems, which is related to Schmid factor and the number of activated slip systems. The growth comparison between microcrack and micropore reveals that when the material is subjected to large deformation, the growth rate of microcrack is faster than that of micropore, i.e. microcrack is more dangerous than micropore; the microcrack is easier to result in brittle fracture than micropore. The stress triaxiality and Lode parameter have strong influence on the growth of microcrack and micropore.

  11. Zeroing in on red blood cell unit expiry.

    Science.gov (United States)

    Ayyalil, Fathima; Irwin, Greg; Ross, Bryony; Manolis, Michael; Enjeti, Anoop K

    2017-09-20

    Expiry of red blood cell (RBC) units is a significant contributor to wastage of precious voluntary donations. Effective strategies aimed at optimal resource utilization are required to minimize wastage. This retrospective study analyzed the strategic measures implemented to reduce expiry of RBC units in an Australian tertiary regional hospital. The measures, which included inventory rearrangement, effective stock rotation, and the number of emergency courier services required during a 24-month period, were evaluated. There was no wastage of RBC units due to expiry over the 12 months after policy changes. Before these changes, approximately half of RBC wastage (261/511) was due to expiry. The total number of transfusions remained constant in this period and there was no increase in the use of emergency couriers. Policy changes implemented were decreasing the RBC inventory level by one-third and effective stock rotation and using a computerized system to link the transfusion services across the area. Effective stock rotation resulted in a reduction in older blood (>28 days) received in the main laboratory rotated from peripheral hospitals, down from 6%-41% to 0%-2.5%. Age-related expiry of blood products is preventable and can be significantly reduced by improving practices in the pathology service. This study provides proof of principle for "zero tolerance for RBC unit expiry" across a large networked blood banking service. © 2017 The Authors Transfusion published by Wiley Periodicals, Inc. on behalf of AABB.

  12. Purification and crystallographic analysis of a FAD-dependent halogenase from Streptomyces sp. JCM9888.

    Science.gov (United States)

    Zhao, Yanqun; Yan, Baohua; Yang, Ting; Jiang, Jian; Wei, Heng; Zhu, Xiaofeng

    2015-08-01

    A new FAD (flavin adenine dinucleotide)-dependent halogenase HalY from Streptomyces sp. JCM9888 was reported to be involved in the regioselective halogenation of adenine. HalY is a variant B FAD-dependent halogenase that is most similar to the halogenase PltA involved in pyoluteorin biosynthesis. This study reports the overexpression and purification of HalY with an N-terminal hexahistidine tag, followed by crystallization experiments and X-ray crystallographic analysis. HalY was purified as a monomer in solution and crystallized to give X-ray diffraction to a resolution of 1.7 Å. The crystal belonged to the monoclinic space group P21, with unit-cell parameters a = 41.4, b = 113.4, c = 47.6 Å, α = γ = 90, β = 107.4°, and contained one monomer of HalY in the asymmetric unit, with a calculated Matthews coefficient of 2.3 Å(3) Da(-1) and a solvent content of 46%. The structure of the halogenase CndH was used as a search model in molecular replacement to obtain the initial model of HalY. Manual model building and structure refinement of HalY are in progress.

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

    CERN Document Server

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

    1995-01-01

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

  14. Crystallographic and magnetic structure of the perovskite-type compound BaFeO2.5: unrivaled complexity in oxygen vacancy ordering.

    Science.gov (United States)

    Clemens, Oliver; Gröting, Melanie; Witte, Ralf; Perez-Mato, J Manuel; Loho, Christoph; Berry, Frank J; Kruk, Robert; Knight, Kevin S; Wright, Adrian J; Hahn, Horst; Slater, Peter R

    2014-06-16

    We report here on the characterization of the vacancy-ordered perovskite-type structure of BaFeO2.5 by means of combined Rietveld analysis of powder X-ray and neutron diffraction data. The compound crystallizes in the monoclinic space group P2(1)/c [a = 6.9753(1) Å, b = 11.7281(2) Å, c = 23.4507(4) Å, β = 98.813(1)°, and Z = 28] containing seven crystallographically different iron atoms. The coordination scheme is determined to be Ba7(FeO4/2)1(FeO3/2O1/1)3(FeO5/2)2(FeO6/2)1 = Ba7Fe([6])1Fe([5])2Fe([4])4O17.5 and is in agreement with the (57)Fe Mössbauer spectra and density functional theory based calculations. To our knowledge, the structure of BaFeO2.5 is the most complicated perovskite-type superstructure reported so far (largest primitive cell, number of ABX2.5 units per unit cell, and number of different crystallographic sites). The magnetic structure was determined from the powder neutron diffraction data and can be understood in terms of "G-type" antiferromagnetic ordering between connected iron-containing polyhedra, in agreement with field-sweep and zero-field-cooled/field-cooled measurements.

  15. Flow field measurements in the cell culture unit

    Science.gov (United States)

    Walker, Stephen; Wilder, Mike; Dimanlig, Arsenio; Jagger, Justin; Searby, Nancy

    2002-01-01

    The cell culture unit (CCU) is being designed to support cell growth for long-duration life science experiments on the International Space Station (ISS). The CCU is a perfused loop system that provides a fluid environment for controlled cell growth experiments within cell specimen chambers (CSCs), and is intended to accommodate diverse cell specimen types. Many of the functional requirements depend on the fluid flow field within the CSC (e.g., feeding and gas management). A design goal of the CCU is to match, within experimental limits, all environmental conditions, other than the effects of gravity on the cells, whether the hardware is in microgravity ( micro g), normal Earth gravity, or up to 2g on the ISS centrifuge. In order to achieve this goal, two steps are being taken. The first step is to characterize the environmental conditions of current 1g cell biology experiments being performed in laboratories using ground-based hardware. The second step is to ensure that the design of the CCU allows the fluid flow conditions found in 1g to be replicated from microgravity up to 2g. The techniques that are being used to take these steps include flow visualization, particle image velocimetry (PIV), and computational fluid dynamics (CFD). Flow visualization using the injection of dye has been used to gain a global perspective of the characteristics of the CSC flow field. To characterize laboratory cell culture conditions, PIV is being used to determine the flow field parameters of cell suspension cultures grown in Erlenmeyer flasks on orbital shakers. These measured parameters will be compared to PIV measurements in the CSCs to ensure that the flow field that cells encounter in CSCs is within the bounds determined for typical laboratory experiments. Using CFD, a detailed simulation is being developed to predict the flow field within the CSC for a wide variety of flow conditions, including microgravity environments. Results from all these measurements and analyses of the

  16. Crystallographic Analysis of Tapering of ADP Crystallites

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    On the basis of crystallographic characteristics of ADP (ammonium dihydrogen phosphate) crystals and the selected growth conditions, the growth habit of ADP crystals was studied. In comparison with pyramidal planes, the growth rate of prismatic faces is slower and more sensitive to the additives and impurities for ADP crystals. When the supersaturation is low, the advance of growth steps on prismatic face can be blocked by ethanol or impurities, the crystal morphology is changed from the tetragonal prism to shuttle (i.e., the tapered shape). The tapering formation of ADP crystallites was structurally studied in a novel view.

  17. Mechanical behavior of regular open-cell porous biomaterials made of diamond lattice unit cells.

    Science.gov (United States)

    Ahmadi, S M; Campoli, G; Amin Yavari, S; Sajadi, B; Wauthle, R; Schrooten, J; Weinans, H; Zadpoor, A A

    2014-06-01

    Cellular structures with highly controlled micro-architectures are promising materials for orthopedic applications that require bone-substituting biomaterials or implants. The availability of additive manufacturing techniques has enabled manufacturing of biomaterials made of one or multiple types of unit cells. The diamond lattice unit cell is one of the relatively new types of unit cells that are used in manufacturing of regular porous biomaterials. As opposed to many other types of unit cells, there is currently no analytical solution that could be used for prediction of the mechanical properties of cellular structures made of the diamond lattice unit cells. In this paper, we present new analytical solutions and closed-form relationships for predicting the elastic modulus, Poisson׳s ratio, critical buckling load, and yield (plateau) stress of cellular structures made of the diamond lattice unit cell. The mechanical properties predicted using the analytical solutions are compared with those obtained using finite element models. A number of solid and porous titanium (Ti6Al4V) specimens were manufactured using selective laser melting. A series of experiments were then performed to determine the mechanical properties of the matrix material and cellular structures. The experimentally measured mechanical properties were compared with those obtained using analytical solutions and finite element (FE) models. It has been shown that, for small apparent density values, the mechanical properties obtained using analytical and numerical solutions are in agreement with each other and with experimental observations. The properties estimated using an analytical solution based on the Euler-Bernoulli theory markedly deviated from experimental results for large apparent density values. The mechanical properties estimated using FE models and another analytical solution based on the Timoshenko beam theory better matched the experimental observations. Copyright © 2014 Elsevier Ltd

  18. Orbits of crystallographic embedding of non-crystallographic groups and applications to virology.

    Science.gov (United States)

    Twarock, Reidun; Valiunas, Motiejus; Zappa, Emilio

    2015-11-01

    The architecture of infinite structures with non-crystallographic symmetries can be modelled via aperiodic tilings, but a systematic construction method for finite structures with non-crystallographic symmetry at different radial levels is still lacking. This paper presents a group theoretical method for the construction of finite nested point sets with non-crystallographic symmetry. Akin to the construction of quasicrystals, a non-crystallographic group G is embedded into the point group P of a higher-dimensional lattice and the chains of all G-containing subgroups are constructed. The orbits of lattice points under such subgroups are determined, and it is shown that their projection into a lower-dimensional G-invariant subspace consists of nested point sets with G-symmetry at each radial level. The number of different radial levels is bounded by the index of G in the subgroup of P. In the case of icosahedral symmetry, all subgroup chains are determined explicitly and it is illustrated that these point sets in projection provide blueprints that approximate the organization of simple viral capsids, encoding information on the structural organization of capsid proteins and the genomic material collectively, based on two case studies. Contrary to the affine extensions previously introduced, these orbits endow virus architecture with an underlying finite group structure, which lends itself better to the modelling of dynamic properties than its infinite-dimensional counterpart.

  19. Collaborative annotation of 3D crystallographic models.

    Science.gov (United States)

    Hunter, J; Henderson, M; Khan, I

    2007-01-01

    This paper describes the AnnoCryst system-a tool that was designed to enable authenticated collaborators to share online discussions about 3D crystallographic structures through the asynchronous attachment, storage, and retrieval of annotations. Annotations are personal comments, interpretations, questions, assessments, or references that can be attached to files, data, digital objects, or Web pages. The AnnoCryst system enables annotations to be attached to 3D crystallographic models retrieved from either private local repositories (e.g., Fedora) or public online databases (e.g., Protein Data Bank or Inorganic Crystal Structure Database) via a Web browser. The system uses the Jmol plugin for viewing and manipulating the 3D crystal structures but extends Jmol by providing an additional interface through which annotations can be created, attached, stored, searched, browsed, and retrieved. The annotations are stored on a standardized Web annotation server (Annotea), which has been extended to support 3D macromolecular structures. Finally, the system is embedded within a security framework that is capable of authenticating users and restricting access only to trusted colleagues.

  20. Porous silicon for micro-sized fuel cell reformer units

    Energy Technology Data Exchange (ETDEWEB)

    Presting, H.; Konle, J.; Starkov, V.; Vyatkin, A.; Koenig, U

    2004-04-25

    Randomly, self-organized and ordered anodically etched porous silicon with pore sizes down to hundred nanometers have been fabricated for a variety of automotive applications which range from carrier structures in fuel cell technology up to shower heads for fuel injection in combustion engines. The porous wafers are produced by deep anodic etching which is a very effective and cheap fabrication method compatible to standard Si CMOS fabrication technology. The density of nano- (and micro-) pores can be varied in a wide range by choice of substrate doping level and appropriate electrolyte solution. Surface enlargement up to a factor of 1000 can be achieved [J. Electrochem. Soc. 149 (1) (2002) G70]. After deposition of a catalyst on the inner surface of the pores these structures can be used as an effective catalytic reaction area for the injected hydrocarbons in a micro-steam reformer unit with a small reaction volume. In addition deep anodic etching (DAE) of a pinhole array with very high aspect ratios is demonstrated using a pre-patterned inverted pyramidal array which is produced by lithography and subsequent wet chemical potassium hydroxide (KOH) etch. The structures can also be used as carrier structures for the hydrogen separation membrane of the reforming gas in a reformer unit when a thin layer of palladium is evaporated prior to the anodic etching of the pores. The noble metal foil serves as anode contact during the etch as well as hydrogen separating membrane of the device.

  1. X-ray crystallographic studies of metalloproteins.

    Science.gov (United States)

    Volbeda, Anne

    2014-01-01

    Many proteins require metals for their physiological function. In combination with spectroscopic characterizations, X-ray crystallography is a very powerful method to correlate the function of protein-bound metal sites with their structure. Due to their special X-ray scattering properties, specific metals may be located in metalloprotein structures and eventually used for phasing the diffracted X-rays by the method of Multi-wavelength Anomalous Dispersion (MAD). How this is done is the principle subject of this chapter. Attention is also given to the crystallographic characterization of different oxidation states of redox active metals and to the complication of structural changes that may be induced by X-ray irradiation of protein crystals.

  2. Crystallization and crystallographic studies of kallistatin

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Fang; Zhou, Aiwu; Wei, Zhenquan, E-mail: weizhq@gmail.com [Shanghai Jiaotong University School of Medicine (Room 1006, Building 2, No 280, South Chongqing Road), Shanghai 200025, People’s Republic of (China)

    2015-08-25

    The crystallization of human kallistatin in the relaxed conformation is reported. Kallistatin is a serine protease inhibitor (serpin) which specifically inhibits human tissue kallikrein; however, its inhibitory activity is inhibited by heparin. In order to elucidate the underlying mechanism, recombinant human kallistatin was prepared in Escherichia coli and the protein was crystallized by the sitting-drop vapour-diffusion method. X-ray diffraction data were collected to 1.9 Å resolution. The crystals were found to belong to space group P6{sub 1}, with unit-cell parameters a = 113.51, b = 113.51, c = 76.17 Å. Initial analysis indicated that the crystallized kallistatin was in a relaxed conformation, with its reactive-centre loop inserted in the central β-sheet.

  3. Super Unit Cells in Aperture-Based Metamaterials

    Directory of Open Access Journals (Sweden)

    Dragan Tanasković

    2015-01-01

    Full Text Available An important class of electromagnetic metamaterials are aperture-based metasurfaces. Examples include extraordinary optical transmission arrays and double fishnets with negative refractive index. We analyze a generalization of such metamaterials where a simple aperture is now replaced by a compound object formed by superposition of two or more primitive objects (e.g., rectangles, circles, and ellipses. Thus obtained “super unit cell” shows far richer behavior than the subobjects that comprise it. We show that nonlocalities introduced by overlapping simple subobjects can be used to produce large deviations of spectral dispersion even for small additive modifications of the basic geometry. Technologically, some super cells may be fabricated by simple spatial shifting of the existing photolithographic masks. In our investigation we applied analytical calculations and ab initio finite element modeling to prove the possibility to tailor the dispersion including resonances for plasmonic nanocomposites by adjusting the local geometry and exploiting localized interactions at a subwavelength level. Any desired form could be defined using simple primitive objects, making the situation a geometrical analog of the case of series expansion of a function. Thus an additional degree of tunability of metamaterials is obtained. The obtained designer structures can be applied in different fields like waveguiding and sensing.

  4. Effect of Yttria Content on the Zirconia Unit Cell Parameters

    Energy Technology Data Exchange (ETDEWEB)

    Krogstad, Jessica A.; Lepple, Maren; Gao, Yan; Lipkin, Don M.; Levi, Carlos G. (UCSB); (GE Global)

    2012-02-06

    The relationship between yttria concentration and the unit cell parameters in partially and fully stabilized zirconia has been reassessed, motivated by the need to improve the accuracy of phase analysis upon decomposition of t{prime}-based thermal barrier coatings. Compositions ranging from 6 to 18 mol% YO{sub 1.5} were synthesized and examined by means of high-resolution X-ray diffraction. Lattice parameters were determined using the Rietveld refinement method, a whole-pattern fitting procedure. The revised empirical relationships fall within the range of those published previously. However, efforts to achieve superior homogeneity of the materials, as well as accuracy of the composition and lattice parameters, provide increased confidence in the reliability of these correlations for use in future studies. Additional insight into the potential sources for scatter previously reported for the transition region ({approx}12-14 mol% YO{sub 1.5}), where tetragonal and cubic phases have been observed to coexist, is also provided. Implications on the current understanding of stabilization mechanisms in zirconia are discussed.

  5. Crystallographic characterization of the radixin FERM domain bound to the cytoplasmic tail of adhesion molecule CD44

    Energy Technology Data Exchange (ETDEWEB)

    Mori, Tomoyuki; Kitano, Ken; Terawaki, Shin-ichi; Maesaki, Ryoko; Hakoshima, Toshio, E-mail: hakosima@bs.naist.jp [Structural Biology Laboratory, Nara Institute of Science and Technology, Keihanna Science City, Nara 630-0192 (Japan)

    2007-10-01

    The radixin FERM domain complexed with the CD44 cytoplasmic tail peptide has been crystallized. A diffraction data set from the complex was collected to 2.1 Å. CD44 is an important adhesion molecule that specifically binds hyaluronic acid and regulates cell–cell and cell–matrix interactions. Increasing evidence has indicated that CD44 is assembled in a regulated manner into the membrane–cytoskeletal junction, a process that is mediated by ERM (ezrin/radixin/moesin) proteins. Crystals of a complex between the radixin FERM domain and the C-terminal cytoplasmic region of CD44 have been obtained. The crystal of the radixin FERM domain bound to the CD44 cytoplasmic tail peptide belongs to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 62.70, b = 66.18, c = 86.22 Å, and contain one complex in the crystallographic asymmetric unit. An intensity data set was collected to a resolution of 2.1 Å.

  6. Cell Churches and Stem Cell Marketing in South Korea and the United States.

    Science.gov (United States)

    Sipp, Douglas

    2016-05-23

    The commercial provision of putative stem cell-based medical interventions in the absence of conclusive evidence of safety and efficacy has formed the basis of an unregulated industry for more than a decade. Many clinics offering such supposed stem cell treatments include statements about the 'ethical' nature of somatic (often colloquially referred to as 'adult' stem cells) stem cells, in specific contrast to human embryonic stem cells (hESCs), which have been the subject of intensive political, legal, and religious controversy since their first derivation in 1998. Christian groups-both Roman Catholic and evangelical Protestant-in many countries have explicitly promoted the medical potential and current-day successes in the clinical application of somatic stem cells, lending indirect support to the activities of businesses marketing stem cells ahead of evidence. In this article, I make a preliminary examination of how the structures and belief systems of certain churches in South Korea and the United States, both of which are home to significant stem cell marketing industries, has complemented other factors, including national biomedical funding initiatives, international economic rivalries, permissive legal structures, which have lent impetus to a problematic and often exploitative sector of biomedical commerce.

  7. Single fibre and multifibre unit cell analysis of strength and cracking of unidirectional composites

    DEFF Research Database (Denmark)

    Wang, H.W.; Zhou, H.W.; Mishnaevsky, Leon

    2009-01-01

    Numerical simulations of damage evolution in composites reinforced with single and multifibre are presented. Several types of unit cell models are considered: single fibre unit cell, multiple fibre unit cell with one and several damageable sections per fibres, unit cells with homogeneous...... damageable parts in composites (matrix cracks, fibre/matrix interface damage and fibre fracture) was observed in the simulations. The strength of interface begins to influence the deformation behaviour of the cell only after the fibre is broken. In this case, the higher interface layer strength leads...... and inhomogeneous interfaces, etc. Two numerical damage models, cohesive elements, and damageable layers are employed for the simulation of the damage evolution in single fibre and multifibre unit cells. The two modelling approaches were compared and lead to the very close results. Competition among the different...

  8. Expression, limited proteolysis and preliminary crystallographic analysis of IpaD, a component of the Shigella flexneri type III secretion system

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Steven [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom); Sir William Dunn School of Pathology, University of Oxford (United Kingdom); Roversi, Pietro [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom); Espina, Marianela [Department of Molecular Biosciences, University of Kansas (United States); Deane, Janet E. [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom); Birket, Susan; Picking, William D. [Department of Molecular Biosciences, University of Kansas (United States); Blocker, Ariel [Sir William Dunn School of Pathology, University of Oxford (United Kingdom); Picking, Wendy L. [Department of Molecular Biosciences, University of Kansas (United States); Lea, Susan M., E-mail: susan.lea@path.ox.ac.uk [Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford (United Kingdom); Sir William Dunn School of Pathology, University of Oxford (United Kingdom)

    2006-09-01

    IpaD, the putative needle-tip protein of the S. flexneri type III secretion system, has been crystallized in a variety of crystal forms using in-drop proteolysis. Native and selenomethionine-labelled data collection and preliminary analyses are reported. IpaD, the putative needle-tip protein of the Shigella flexneri type III secretion system, has been overexpressed and purified. Crystals were grown of the native protein in space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 55.9, b = 100.7, c = 112.0 Å, and data were collected to 2.9 Å resolution. Analysis of the native Patterson map revealed a peak at 50% of the origin on the Harker section v = 0.5, suggesting twofold non-crystallographic symmetry parallel to the b crystallographic axis. As attempts to derivatize or grow selenomethionine-labelled protein crystals failed, in-drop proteolysis was used to produce new crystal forms. A trace amount of subtilisin Carlsberg was added to IpaD before sparse-matrix screening, resulting in the production of several new crystal forms. This approach produced SeMet-labelled crystals and diffraction data were collected to 3.2 Å resolution. The SeMet crystals belong to space group C2, with unit-cell parameters a = 139.4, b = 45.0, c = 99.5 Å, β = 107.9°. An anomalous difference Patterson map revealed peaks on the Harker section v = 0, while the self-rotation function indicates the presence of a twofold noncrystallographic symmetry axis, which is consistent with two molecules per asymmetric unit.

  9. Automated assembling of single fuel cell units for use in a fuel cell stack

    Science.gov (United States)

    Jalba, C. K.; Muminovic, A.; Barz, C.; Nasui, V.

    2017-05-01

    The manufacturing of PEMFC stacks (POLYMER ELEKTROLYT MEMBRAN Fuel Cell) is nowadays still done by hand. Over hundreds of identical single components have to be placed accurate together for the construction of a fuel cell stack. Beside logistic problems, higher total costs and disadvantages in weight the high number of components produce a higher statistic interference because of faulty erection or material defects and summation of manufacturing tolerances. The saving of costs is about 20 - 25 %. Furthermore, the total weight of the fuel cells will be reduced because of a new sealing technology. Overall a one minute cycle time has to be aimed per cell at the manufacturing of these single components. The change of the existing sealing concept to a bonded sealing is one of the important requisites to get an automated manufacturing of single cell units. One of the important steps for an automated gluing process is the checking of the glue application by using of an image processing system. After bonding the single fuel cell the sealing and electrical function can be checked, so that only functional and high qualitative cells can get into further manufacturing processes.

  10. Crystallographic orientation dependent etching of graphene layers

    Energy Technology Data Exchange (ETDEWEB)

    Nemes-Incze, Peter; Biro, Laszlo Peter [Research Institute for Technical Physics and Materials Science, PO. Box 49, 1525 Budapest (Hungary); Magda, Gabor [Budapest University of Technology and Economics (BME), PO Box 91, 1521 Budapest (Hungary); Kamaras, Katalin [Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, PO Box 49, 1525, Budapest (Hungary)

    2010-04-15

    Graphene has gripped the scientific community ever since its discovery in 2004, with very promising electronic properties and hopes to integrate graphene into nanoelectronic devices. For graphene to make its way into electronic devices, two major obstacles have to be overcome: reproducible preparation of large area graphene samples and patterning techniques to obtain functional components. In this paper we present a graphene etching technique, which is crystallographic orientation selective and allows for the patterning of graphene layers using a chemical reduction process. The process involves the reduction of the SiO{sub 2} support by the carbon in the graphene itself. This reaction only occurs at the sample edges and does not result in the degradation of the graphene crystal lattice itself. However, we have observed evidence of strong hole doping in our etched samples. This etching technique opens up new possibilities in graphene patterning and modification. (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  11. Determination of crystallographic intensities from sparse data

    Directory of Open Access Journals (Sweden)

    Kartik Ayyer

    2015-01-01

    Full Text Available X-ray serial microcrystallography involves the collection and merging of frames of diffraction data from randomly oriented protein microcrystals. The number of diffracted X-rays in each frame is limited by radiation damage, and this number decreases with crystal size. The data in the frame are said to be sparse if too few X-rays are collected to determine the orientation of the microcrystal. It is commonly assumed that sparse crystal diffraction frames cannot be merged, thereby setting a lower limit to the size of microcrystals that may be merged with a given source fluence. The EMC algorithm [Loh & Elser (2009, Phys. Rev. E, 80, 026705] has previously been applied to reconstruct structures from sparse noncrystalline data of objects with unknown orientations [Philipp et al. (2012, Opt. Express, 20, 13129–13137; Ayyer et al. (2014, Opt. Express, 22, 2403–2413]. Here, it is shown that sparse data which cannot be oriented on a per-frame basis can be used effectively as crystallographic data. As a proof-of-principle, reconstruction of the three-dimensional diffraction intensity using sparse data frames from a 1.35 kDa molecule crystal is demonstrated. The results suggest that serial microcrystallography is, in principle, not limited by the fluence of the X-ray source, and collection of complete data sets should be feasible at, for instance, storage-ring X-ray sources.

  12. Unit cell geometry of multiaxial preforms for structural composites

    Science.gov (United States)

    Ko, Frank; Lei, Charles; Rahman, Anisur; Du, G. W.; Cai, Yun-Jia

    1993-01-01

    The objective of this study is to investigate the yarn geometry of multiaxial preforms. The importance of multiaxial preforms for structural composites is well recognized by the industry but, to exploit their full potential, engineering design rules must be established. This study is a step in that direction. In this work the preform geometry for knitted and braided preforms was studied by making a range of well designed samples and studying them by photo microscopy. The structural geometry of the preforms is related to the processing parameters. Based on solid modeling and B-spline methodology a software package is developed. This computer code enables real time structural representations of complex fiber architecture based on the rule of preform manufacturing. The code has the capability of zooming and section plotting. These capabilities provide a powerful means to study the effect of processing variables on the preform geometry. the code also can be extended to an auto mesh generator for downstream structural analysis using finite element method. This report is organized into six sections. In the first section the scope and background of this work is elaborated. In section two the unit cell geometries of braided and multi-axial warp knitted preforms is discussed. The theoretical frame work of yarn path modeling and solid modeling is presented in section three. The thin section microscopy carried out to observe the structural geometry of the preforms is the subject in section four. The structural geometry is related to the processing parameters in section five. Section six documents the implementation of the modeling techniques into the computer code MP-CAD. A user manual for the software is also presented here. The source codes and published papers are listed in the Appendices.

  13. X-ray powder diffraction data and unit cells of ammonium paratungstate tetrahydrate

    NARCIS (Netherlands)

    Put, J.W. van; Verkroost, T.W.; Sonneveld, E.J.

    1990-01-01

    X-Ray powder diffraction data and unit cell parameters of industrially produced, as well as bench scale prepared, ammonium paratungstate tetrahydrate are reported and compared with current Powder Data file (PDF) (1989) patterns. A least-squares refinement resulted in two slightly different unit cell

  14. Crystallographic interpretation of Galois symmetries for magnetic pentagonal ring

    Science.gov (United States)

    Milewski, J.; Lulek, T.; Łabuz, M.

    2017-03-01

    Galois symmetry of exact Bethe Ansatz eigenstates for the magnetic pentagonal ring within the XXX model are investigated by a comparison with crystallographic constructions of space groups. It follows that the arithmetic symmetry of Bethe parameters for the interior of the Brillouin zone admits crystallographic interpretation, in terms of the periodic square Z2 ×Z2 , that is the two-dimensional crystal lattice with Born-Karman period two in both directions.

  15. Map service: United States Decadal Production History Cells

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — This map service displays present and past oil and gas production in the United States, as well as the location and intensity of exploratory drilling outside...

  16. Purification, crystallization and preliminary crystallographic analysis of KatB, a manganese catalase from Anabaena PCC 7120.

    Science.gov (United States)

    Bihani, Subhash Chandra; Chakravarty, Dhiman; Ballal, Anand

    2013-11-01

    Catalases are enzymes that play an important role in the detoxification of hydrogen peroxide (H2O2) in aerobic organisms. Among catalases, haem-containing catalases are ubiquitously distributed and their enzymatic mechanism is very well understood. On the other hand, manganese catalases that contain a bimanganese core in the active site have been less well characterized and their mode of action is not fully understood. The genome of Anabaena PCC 7120 does not show the presence of a haem catalase-like gene; instead, two ORFs encoding manganese catalases (Mn-catalases) are present. Here, the crystallization and preliminary X-ray crystallographic analysis of KatB, one of the two Mn-catalases from Anabaena, are reported. KatB was crystallized using the hanging-drop vapour-diffusion method with PEG 400 as a precipitant and calcium acetate as an additive. Diffraction data were collected in-house on an Agilent SuperNova system using a microfocus sealed-tube X-ray source. The crystal diffracted to 2.2 Å resolution at 100 K. The tetragonal crystal belonged to space group P4(1)2(1)2 (or enantiomer), with unit-cell parameters a = b = 101.87, c = 138.86 Å. Preliminary X-ray diffraction analysis using the Matthews coefficient and self-rotation function suggests the presence of a trimer in the asymmetric unit.

  17. Hydrogen Fuel Cell Performance as Telecommunications Backup Power in the United States

    Energy Technology Data Exchange (ETDEWEB)

    Kurtz, Jennifer [National Renewable Energy Lab. (NREL), Golden, CO (United States); Saur, Genevieve [National Renewable Energy Lab. (NREL), Golden, CO (United States); Sprik, Sam [National Renewable Energy Lab. (NREL), Golden, CO (United States)

    2015-03-01

    Working in collaboration with the U.S. Department of Energy (DOE) and industry project partners, the National Renewable Energy Laboratory (NREL) acts as the central data repository for the data collected from real-world operation of fuel cell backup power systems. With American Recovery and Reinvestment Act of 2009 (ARRA) co-funding awarded through DOE's Fuel Cell Technologies Office, more than 1,300 fuel cell units were deployed over a three-plus-year period in stationary, material handling equipment, auxiliary power, and backup power applications. This surpassed a Fuel Cell Technologies Office ARRA objective to spur commercialization of an early market technology by installing 1,000 fuel cell units across several different applications, including backup power. By December 2013, 852 backup power units out of 1,330 fuel cell units deployed were providing backup service, mainly for telecommunications towers. For 136 of the fuel cell backup units, project participants provided detailed operational data to the National Fuel Cell Technology Evaluation Center for analysis by NREL's technology validation team. NREL analyzed operational data collected from these government co-funded demonstration projects to characterize key fuel cell backup power performance metrics, including reliability and operation trends, and to highlight the business case for using fuel cells in these early market applications. NREL's analyses include these critical metrics, along with deployment, U.S. grid outage statistics, and infrastructure operation.

  18. Crystallographic control on the substructure of nacre tablets.

    Science.gov (United States)

    Checa, Antonio G; Mutvei, Harry; Osuna-Mascaró, Antonio J; Bonarski, Jan T; Faryna, Marek; Berent, Katarzyna; Pina, Carlos M; Rousseau, Marthe; Macías-Sánchez, Elena

    2013-09-01

    Nacre tablets of mollusks develop two kinds of features when either the calcium carbonate or the organic portions are removed: (1) parallel lineations (vermiculations) formed by elongated carbonate rods, and (2) hourglass patterns, which appear in high relief when etched or in low relief if bleached. In untreated tablets, SEM and AFM data show that vermiculations correspond to aligned and fused aragonite nanogloblules, which are partly surrounded by thin organic pellicles. EBSD mapping of the surfaces of tablets indicates that the vermiculations are invariably parallel to the crystallographic a-axis of aragonite and that the triangles are aligned with the b-axis and correspond to the advance of the {010} faces during the growth of the tablet. According to our interpretation, the vermiculations appear because organic molecules during growth are expelled from the a-axis, where the Ca-CO3 bonds are the shortest. In this way, the subunits forming nacre merge uninterruptedly, forming chains parallel to the a-axis, whereas the organic molecules are expelled to the sides of these chains. Hourglass patterns would be produced by preferential adsorption of organic molecules along the {010}, as compared to the {100} faces. A model is presented for the nanostructure of nacre tablets. SEM and EBSD data also show the existence within the tablets of nanocrystalline units, which are twinned on {110} with the rest of the tablet. Our study shows that the growth dynamics of nacre tablets (and bioaragonite in general) results from the interaction at two different and mutually related levels: tablets and nanogranules.

  19. Advanced Composite Bipolar Plate for Unitized Regenerative Fuel Cell/Electrolyzer Systems Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Development of an advanced composite bipolar plate is proposed for a unitized regenerative fuel cell and electrolyzer system that operates on pure feed streams...

  20. Super Unit Cells in Aperture-Based Metamaterials

    OpenAIRE

    Dragan Tanasković; Zoran Jakšić; Marko Obradov; Olga Jakšić

    2015-01-01

    An important class of electromagnetic metamaterials are aperture-based metasurfaces. Examples include extraordinary optical transmission arrays and double fishnets with negative refractive index. We analyze a generalization of such metamaterials where a simple aperture is now replaced by a compound object formed by superposition of two or more primitive objects (e.g., rectangles, circles, and ellipses). Thus obtained “super unit cell” shows far richer behavior than the subobjects that compris...

  1. Crystallographic effects during micromachining — A finite-element model

    Science.gov (United States)

    Song, Shin-Hyung; Choi, Woo Chun

    2015-07-01

    Mechanical micromachining is a powerful and effective way for manufacturing small sized machine parts. Even though the micromachining process is similar to the traditional machining, the material behavior during the process is much different. In particular, many researchers report that the basic mechanics of the work material is affected by microstructures and their crystallographic orientations. For example, crystallographic orientations of the work material have significant influence on force response, chip formation and surface finish. In order to thoroughly understand the effect of crystallographic orientations on the micromachining process, finite-element model (FEM) simulating orthogonal cutting process of single crystallographic material was presented. For modeling the work material, rate sensitive single crystal plasticity of face-centered cubic (FCC) crystal was implemented. For the chip formation during the simulation, element deletion technique was used. The simulation model is developed using ABAQUS/explicit with user material subroutine via user material subroutine (VUMAT). Simulations showed that variation of the specific cutting energy at different crystallographic orientations of work material shows significant anisotropy. The developed FEM model can be a useful prediction tool of micromachining of crystalline materials.

  2. Crystallographic orientation and concentric layers in spicules of calcareous sponges.

    Science.gov (United States)

    Rossi, André Linhares; Ribeiro, Bárbara; Lemos, Moara; Werckmann, Jacques; Borojevic, Radovan; Fromont, Jane; Klautau, Michelle; Farina, Marcos

    2016-11-01

    In this work, the crystallography of calcareous sponges (Porifera) spicules and the organization pattern of the concentric layers present in their inner structure were investigated in 10 species of the subclass Calcaronea and three species of the subclass Calcinea. Polished spicules had specific concentric patterns that varied depending on the plane in which the spicules were sectioned. A 3D model of the concentric layers was created to interpret these patterns and the biomineralization process of the triactine spicules. The morphology of the spicules was compared with the crystallographic orientation of the calcite crystals by analyzing the Kikuchi diffraction patterns using a scanning electron microscope. Triactine spicules from the subclass Calcinea had actines (rays) elongated in the 〈210〉 direction, which is perpendicular to the c-axis. The scale spicules of the hypercalcified species Murrayona phanolepis presented the c-axis perpendicular to the plane of the scale, which is in accordance with the crystallography of all other Calcinea. The triactine spicules of the calcaronean species had approximately the same crystallographic orientation with the unpaired actine elongated in the ∼[211] direction. Only one Calcaronea species, whose triactine was regular, had a different orientation. Three different crystallographic orientations were found in diactines. Spicules with different morphologies, dimensions and positions in the sponge body had similar crystallographic directions suggesting that the crystallographic orientation of spicules in calcareous sponges is conserved through evolution. Copyright © 2016 Elsevier Inc. All rights reserved.

  3. Overview of commercialization of stationary fuel cell power plants in the United States

    Energy Technology Data Exchange (ETDEWEB)

    Hooie, D.T.; Williams, M.C.

    1995-07-01

    In this paper, DOE`s efforts to assist private sector organizations to develop and commercialize stationary fuel cell power plants in the United States are discussed. The paper also provides a snapshot of the status of stationary power fuel cell development occurring in the US, addressing all fuel cell types. This paper discusses general characteristics, system configurations, and status of test units and demonstration projects. The US DOE, Morgantown Energy Technology Center is the lead center for implementing DOE`s program for fuel cells for stationary power.

  4. Dielectric Behavior of Low Microwave Loss Unit Cell for All Dielectric Metamaterial

    OpenAIRE

    Tianhuan Luo; Bo Li; Qian Zhao; Ji Zhou

    2015-01-01

    With a deep study of the metamaterial, its unit cells have been widely extended from metals to dielectrics. The dielectric based unit cells attract much attention because of the advantage of easy preparation, tunability, and higher frequency response, and so forth. Using the conventional solid state method, we prepared a kind of incipient ferroelectrics (calcium titanate, CaTiO3) with higher microwave permittivity and lower loss, which can be successfully used to construct metamaterials. The ...

  5. Recent insights into the cell biology of thyroid angiofollicular units.

    OpenAIRE

    Colin, Ides M.; Denef, Jean-François; Lengelé, Benoît; Many, Marie-Christine; Gérard, Anne-Catherine

    2013-01-01

    In thyrocytes, cell polarity is of crucial importance for proper thyroid function. Many intrinsic mechanisms of self-regulation control how the key players involved in thyroid hormone (TH) biosynthesis interact in apical microvilli, so that hazardous biochemical processes may occur without detriment to the cell. In some pathological conditions, this enzymatic complex is disrupted, with some components abnormally activated into the cytoplasm, which can lead to further morphological and functio...

  6. Dominant unit CD34+ cell dose predicts engraftment after double-unit cord blood transplantation and is influenced by bank practice.

    Science.gov (United States)

    Purtill, Duncan; Smith, Katherine; Devlin, Sean; Meagher, Richard; Tonon, Joann; Lubin, Marissa; Ponce, Doris M; Giralt, Sergio; Kernan, Nancy A; Scaradavou, Andromachi; Stevens, Cladd E; Barker, Juliet N

    2014-11-06

    We investigated the unit characteristics associated with engraftment after double-unit cord blood (CB) transplantation (dCBT) and whether these could be reliably identified during unit selection. Cumulative incidence of neutrophil engraftment in 129 myeloablative dCBT recipients was 95% (95% confidence interval: 90-98%). When precryopreservation characteristics were analyzed, the dominant unit CD34(+) cell dose was the only characteristic independently associated with engraftment (hazard ratio, 1.43; P = .002). When postthaw characteristics were also included, only dominant unit infused viable CD34(+) cell dose independently predicted engraftment (hazard ratio, 1.95; P banks were more likely to have low recovery (P banks and units with cryovolumes other than 24.5 to 26.0 mL were more likely to have poor postthaw viability. Precryopreservation CD34(+) cell dose and banking practices should be incorporated into CB unit selection.

  7. Fuel cell repeater unit including frame and separator plate

    Energy Technology Data Exchange (ETDEWEB)

    Yamanis, Jean; Hawkes, Justin R; Chiapetta, Jr., Louis; Bird, Connie E; Sun, Ellen Y; Croteau, Paul F

    2013-11-05

    An example fuel cell repeater includes a separator plate and a frame establishing at least a portion of a flow path that is operative to communicate fuel to or from at least one fuel cell held by the frame relative to the separator plate. The flow path has a perimeter and any fuel within the perimeter flow across the at least one fuel cell in a first direction. The separator plate, the frame, or both establish at least one conduit positioned outside the flow path perimeter. The conduit is outside of the flow path perimeter and is configured to direct flow in a second, different direction. The conduit is fluidly coupled with the flow path.

  8. Evaluation of the pneumatic tube system for transportation of packed red cell units

    Directory of Open Access Journals (Sweden)

    Supriya Dhar

    2015-01-01

    Full Text Available Background: Pneumatic tube system (PTS is commonly used in hospital settings to transport blood samples to diagnostic laboratories. At our blood center, we receive blood requisitions via the PTS, but units are carried to the ward by human courier. Recently we considered using the PTS for transporting blood units. Since, there are reports of hemolysis in blood samples sent through the PTS, we evaluated this system for transporting red cell units. Aims: The aim was to assess the effect of PTS transport on the quality of packed red cell units. Materials and Methods: A total of 50 red blood cells units (RBC, (25 non-irradiated and 25 irradiated were subjected to transportation through the PTS. The control arm in the study was age-matched RBC units not subjected to PTS transport. Each RBC unit was evaluated for hemoglobin (Hb, lactate dehydrogenase, potassium and plasma hemoglobin (Hb. The paired t-test was used to compare these parameters, and the P value was calculated. Results and Conclusion: The percentage of hemolysis after transportation through PTS was below the recommended guidelines. Delivery of the blood unit to the wrong station, bags lying unattended at the destination were few of the problems that had to be addressed. To conclude, though the PTS is a safe means of transporting blood products with reduction in the turn-around-time, it must be validated before use.

  9. Crystallographic Topology 2: Overview and Work in Progress

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, C.K.

    1999-08-01

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

  10. Control of an afterburner in a diesel fuel cell power unit under variable load

    Science.gov (United States)

    Dolanc, Gregor; Pregelj, Boštjan; Petrovčič, Janko; Samsun, Remzi Can

    2017-01-01

    In this paper, the control system for a catalytic afterburner in a diesel fuel cell auxiliary power unit is presented. The catalytic afterburner is used to burn the non-utilised hydrogen and other possible combustible components of the fuel cell anode off-gas. To increase the energy efficiency of the auxiliary power unit, the thermal energy released in the catalytic afterburner is utilised to generate the steam for the fuel processor. For optimal operation of the power unit in all modes of operation including load change, stable steam generation is required and overall energy balance must be kept within design range. To achieve this, the reaction temperature of the catalytic afterburner must be stable in all modes of operation. Therefore, we propose the afterburner temperature control based on mass and thermal balances. Finally, we demonstrate the control system using the existing prototype of the diesel fuel cell auxiliary power unit.

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

    Science.gov (United States)

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

    2017-01-23

    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.

  12. Efficiency of the unit cell in rectangular finned tube arrangements

    Energy Technology Data Exchange (ETDEWEB)

    Buzzoni, Luca; Dall' Olio, Roberto; Spiga, Marco [Bologna Univ., DIENCA, Bologna (Italy)

    1999-11-01

    This paper is aimed at presenting an investigation concerning the efficiency of the single unit in finned air-cooled heat exchangers with staggered and in-line bundles of rectangular ducts, where a hot process fluid flows inside extended-surface tubes and atmospheric air is circulated outside, over the extended surface. The differential energy equation is numerically solved by a finite difference technique, in order to determine the spatial temperature profiles, then the fin efficiency and the augmentation factor are calculated by a simple numerical integration. The results show that the temperature distribution and the fin performance depend on four dimensionless parameters (m,{beta},p{sub x},p{sub y}), the first accounting for the heat transfer condition, the other ones accounting for the geometry of the extended surface (tube aspect ratio and pitches). Several tables are presented, allowing the efficiency of the extended surface to be deduced as a function of the thermal and geometric parameters. (Author)

  13. The SecB-like chaperone Rv1957 from Mycobacterium tuberculosis: crystallization and X-ray crystallographic analysis.

    Science.gov (United States)

    Lu, Zuokun; Wang, Han; Yu, TingTing

    2016-06-01

    Protein export is important in all bacteria, and bacteria have evolved specialized export machineries to fulfil this task. In Mycobacterium tuberculosis, the causative agent of tuberculosis, the general secretion pathway (Sec pathway) is conserved and is essential in performing the export of proteins. The bacterial Sec pathway post-translationally exports unfolded proteins out of the cytoplasm, and the core of the Sec pathway is composed of a heterotrimeric membrane-embedded channel, SecYEG, and two cytosolic components, SecA and SecB. SecB functions by stabilizing unfolded proteins, maintaining them in an export-competent state. Although SecB is mainly found in Proteobacteria, a SecB-like protein, Rv1957, that controls a stress-response toxin-antitoxin system, is found in M. tuberculosis. Rv1957 can also functionally replace the Escherichia coli SecB chaperone both in vivo and in vitro. In this work, the production, crystallization and X-ray crystallographic analysis of Rv1957 are reported. Notably, diffraction-quality crystals were obtained only at high concentrations of dimethyl sulfoxide, i.e. about 12%(v/v). The crystals of Rv1957 belonged to space group P212121, with unit-cell parameters a = 64.5, b = 92.0, c = 115.4 Å.

  14. Purification, crystallization and preliminary X-ray crystallographic analysis of the CIDE-N domain of Fsp27.

    Science.gov (United States)

    Wang, Xiaodan; Zhang, Bo; Xu, Duo; Gao, Jinlan; Wang, Linfang; Wang, Zhi; Shan, Yaming; Yu, Xianghui

    2012-12-01

    Fsp27, a member of the CIDE protein family which is selectively expressed in adipocytes, has emerged as a novel regulator for unilocular lipid droplet (LD) formation, lipid metabolism, differentiation of adipocytes and insulin sensitivity. An LD is a subcellular compartment that is used by adipocytes for the efficient storage of fats. The CIDE-N domain of Fsp27 functions as a recruitment platform that induces the correct configuration of the Fsp27 CIDE-C domain to facilitate LD fusion. This study reports the high-yield expression of the mouse Fsp27 CIDE-N domain in Escherichia coli; a two-step purification protocol with high efficiency was established and crystallographic analysis was performed. The purity of the recombinant Fsp27 was >95% as assessed by SDS-PAGE. Crystals were obtained at 291 K using 28% polyethylene glycol 4000 as a precipitant. Diffraction data were collected to 1.92 Å resolution and the crystal belonged to space group P6(5), with unit-cell parameters a=b=63.3, c=37.4 Å, α=β=90, γ=120°. The components of the crystal were identified by ion-trap LC/MS/MS spectrometric analysis. The structure has been solved by molecular replacement and refinement is in progress.

  15. Crystallization and preliminary X-ray crystallographic analysis of polyphenol oxidase from Juglans regia (jrPPO1)

    Energy Technology Data Exchange (ETDEWEB)

    Zekiri, Florime; Bijelic, Aleksandar; Molitor, Christian; Rompel, Annette, E-mail: annette.rompel@univie.ac.at [Universität Wien, Althanstrasse 14, 1090 Wien (Austria)

    2014-05-28

    The crystallization and preliminary X-ray crystallographic analysis of a plant PPO exhibiting monophenolase activity from J. regia (jrPPO1) in its active form (Asp{sup 101}–Arg{sup 445}) are reported. Tyrosinase is a type 3 copper enzyme that catalyzes the ortho-hydroxylation of monophenols to diphenols as well as their subsequent oxidation to quinones, which are precursors for the biosynthesis of melanins. The first plant tyrosinase from walnut leaves (Juglans regia) was purified to homogeneity and crystallized. During the purification, two forms of the enzyme differing only in their C-termini [jrPPO1(Asp{sup 101}–Pro{sup 444}) and jrPPO1(Asp{sup 101}–Arg{sup 445})] were obtained. The most abundant form jrPPO1(Asp{sup 101}–Arg{sup 445}), as described in Zekiri et al. [Phytochemistry (2014 ▶), 101, 5–15], was crystallized, resulting in crystals that belonged to space group C121, with unit-cell parameters a = 115.56, b = 91.90, c = 86.87 Å, α = 90, β = 130.186, γ = 90°, and diffracted to 2.39 Å resolution. Crystals were only obtained from solutions containing at least 30% polyethylene glycol 5000 monomethyl ether in a close-to-neutral pH range.

  16. Crystallographic structure and energetics of the Rh(1 0 0)-(3 × 1)-2O phase

    Science.gov (United States)

    Kißlinger, T.; Ferstl, P.; Schneider, M. A.; Hammer, L.

    2017-09-01

    In this study we investigate the crystallographic structure of the Rh(1 0 0)-(3×1 )-2O phase by quantitative low energy electron diffraction (LEED) and scanning tunnelling microscopy as well as the energetics of the system applying density functional theory calculations (DFT). The (3×1 ) structure forms upon exposing the clean Rh(1 0 0) surface to 1200 L of oxygen at 520 K. A full-dynamical LEED intensity analysis (Pendry R-factor R= 0.095 ) reveals an oxygen-induced shifted row-reconstruction of the rhodium top layer where every third Rh-row is displaced by half a surface lattice parameter along the [0 1 1]-direction. There are two oxygen atoms within the unit cell which assume threefold coordinated sites on both sides of the shifted Rh-row with one bond to the shifted and two bonds to the unshifted rows. DFT calculations yield a total energy gain of 0.27 eV per oxygen atom compared to adsorption on the unreconstructed surface. This by far overcompensates the energetic penalty of 0.10 eV per oxygen atom for shifting the Rh-row and thus drives the substrate reconstruction. A coadsorption of oxygen at remaining regular sites of the substrate is not observed in experiment and is found to be energetically unfavorable.

  17. Quantification of Cell-Free DNA in Red Blood Cell Units in Different Whole Blood Processing Methods

    Directory of Open Access Journals (Sweden)

    Andrew W. Shih

    2016-01-01

    Full Text Available Background. Whole blood donations in Canada are processed by either the red cell filtration (RCF or whole blood filtration (WBF methods, where leukoreduction is potentially delayed in WBF. Fresh WBF red blood cells (RBCs have been associated with increased in-hospital mortality after transfusion. Cell-free DNA (cfDNA is released by neutrophils prior to leukoreduction, degraded during RBC storage, and is associated with adverse patient outcomes. We explored cfDNA levels in RBCs prepared by RCF and WBF and different storage durations. Methods. Equal numbers of fresh (stored ≤14 days and older RBCs were sampled. cfDNA was quantified by spectrophotometry and PicoGreen. Separate regression models determined the association with processing method and storage duration and their interaction on cfDNA. Results. cfDNA in 120 RBC units (73 RCF, 47 WBF were measured. Using PicoGreen, WBF units overall had higher cfDNA than RCF units (p=0.0010; fresh WBF units had higher cfDNA than fresh RCF units (p=0.0093. Using spectrophotometry, fresh RBC units overall had higher cfDNA than older units (p=0.0031; fresh WBF RBCs had higher cfDNA than older RCF RBCs (p=0.024. Conclusion. Higher cfDNA in fresh WBF was observed compared to older RCF blood. Further study is required for association with patient outcomes.

  18. High performance internal reforming unit for high temperature fuel cells

    Science.gov (United States)

    Ma, Zhiwen; Venkataraman, Ramakrishnan; Novacco, Lawrence J.

    2008-10-07

    A fuel reformer having an enclosure with first and second opposing surfaces, a sidewall connecting the first and second opposing surfaces and an inlet port and an outlet port in the sidewall. A plate assembly supporting a catalyst and baffles are also disposed in the enclosure. A main baffle extends into the enclosure from a point of the sidewall between the inlet and outlet ports. The main baffle cooperates with the enclosure and the plate assembly to establish a path for the flow of fuel gas through the reformer from the inlet port to the outlet port. At least a first directing baffle extends in the enclosure from one of the sidewall and the main baffle and cooperates with the plate assembly and the enclosure to alter the gas flow path. Desired graded catalyst loading pattern has been defined for optimized thermal management for the internal reforming high temperature fuel cells so as to achieve high cell performance.

  19. The Daniell cell, Ohm's law, and the emergence of the International System of Units

    Science.gov (United States)

    Jayson, Joel S.

    2014-01-01

    Telegraphy originated in the 1830s and 40 s and flourished in the following decades but with a patchwork of electrical standards. Electromotive force was for the most part measured in units of the predominant Daniell cell, but each telegraphy company had their own resistance standard. In 1862, the British Association for the Advancement of Science formed a committee to address this situation. By 1873, they had given definition to the electromagnetic system of units (emu) and defined the practical units of the ohm as 109 emu units of resistance and the volt as 108 emu units of electromotive force. These recommendations were ratified and expanded upon in a series of international congresses held between 1881 and 1904. A proposal by Giovanni Giorgi in 1901 took advantage of a coincidence between the conversion of the units of energy in the emu system (the erg) and in the practical system (the Joule). As it was, the same conversion factor existed between the cgs based emu system and a theretofore undefined MKS system. By introducing another unit X (where X could be any of the practical electrical units), Giorgi demonstrated that a self-consistent MKSX system was tenable without the need for multiplying factors. Ultimately, the ampere was selected as the fourth unit. It took nearly 60 years, but in 1960, Giorgi's proposal was incorporated as the core of the newly inaugurated International System of Units (SI). This article surveys the physics, physicists, and events that contributed to those developments.

  20. A nifS-like gene, csdB, encodes an Escherichia coli counterpart of mammalian selenocysteine lyase. Gene cloning, purification, characterization and preliminary x-ray crystallographic studies.

    Science.gov (United States)

    Mihara, H; Maeda, M; Fujii, T; Kurihara, T; Hata, Y; Esaki, N

    1999-05-21

    Selenocysteine lyase is a pyridoxal 5'-phosphate (PLP)-dependent enzyme that catalyzes the exclusive decomposition of L-selenocysteine to L-alanine and elemental selenium. An open reading frame, named csdB, from Escherichia coli encodes a putative protein that is similar to selenocysteine lyase of pig liver and cysteine desulfurase (NifS) of Azotobacter vinelandii. In this study, the csdB gene was cloned and expressed in E. coli cells. The gene product was a homodimer with the subunit Mr of 44,439, contained 1 mol of PLP as a cofactor per mol of subunit, and catalyzed the release of Se, SO2, and S from L-selenocysteine, L-cysteine sulfinic acid, and L-cysteine, respectively, to yield L-alanine; the reactivity of the substrates decreased in this order. Although the enzyme was not specific for L-selenocysteine, the high specific activity for L-selenocysteine (5.5 units/mg compared with 0.019 units/mg for L-cysteine) supports the view that the enzyme can be regarded as an E. coli counterpart of mammalian selenocysteine lyase. We crystallized CsdB, the csdB gene product, by the hanging drop vapor diffusion method. The crystals were of suitable quality for x-ray crystallography and belonged to the tetragonal space group P43212 with unit cell dimensions of a = b = 128.1 A and c = 137.0 A. Consideration of the Matthews parameter Vm (3.19 A3/Da) accounts for the presence of a single dimer in the crystallographic asymmetric unit. A native diffraction dataset up to 2.8 A resolution was collected. This is the first crystallographic analysis of a protein of NifS/selenocysteine lyase family.

  1. Crystal structure refinement a crystallographers guide to SHELXL

    CERN Document Server

    2006-01-01

    A crystallographers guide to SHELXL, covering various aspects of practical crystal structure refinement, from the treatment of hydrogen atoms to the assignment of atom types, and more. After an introduction to SHELXL, a brief survey of crystal structure refinement is provided.

  2. [THE MODEL OF NEUROVASCULAR UNIT IN VITRO CONSISTING OF THREE CELLS TYPES].

    Science.gov (United States)

    Khilazheva, E D; Boytsova, E B; Pozhilenkova, E A; Solonchuk, Yu R; Salmina, A B

    2015-01-01

    There are many ways to model blood brain barrier and neurovascular unit in vitro. All existing models have their disadvantages, advantages and some peculiarities of preparation and usage. We obtained the three-cells neurovascular unit model in vitro using progenitor cells isolated from the rat embryos brain (Wistar, 14-16 d). After withdrawal of the progenitor cells the neurospheres were cultured with subsequent differentiation into astrocytes and neurons. Endothelial cells were isolated from embryonic brain too. During the differentiation of progenitor cells the astrocytes monolayer formation occurs after 7-9 d, neurons monolayer--after 10-14 d, endothelial cells monolayer--after 7 d. Our protocol for simultaneous isolation and cultivation of neurons, astrocytes and endothelial cells reduces the time needed to obtain neurovascular unit model in vitro, consisting of three cells types and reduce the number of animals used. It is also important to note the cerebral origin of all cell types, which is also an advantage of our model in vitro.

  3. Importance of unit cells in accurate evaluation of the characteristics of graphene

    Energy Technology Data Exchange (ETDEWEB)

    Sabzyan, Hassan; Sadeghpour, Narges [Isfahan Univ. (Iran, Islamic Republic of). Dept. of Chemistry

    2016-08-01

    Effects of the size of the unit cell on energy, atomic charges, and phonon frequencies of graphene at the Γ point of the Brillouin zone are studied in the absence and presence of an electric field using density functional theory (DFT) methods (LDA and DFT-PBE functionals with Goedecker-Teter-Hutter (GTH) and Troullier-Martins (TM) norm-conserving pseudopotentials). Two types of unit cells containing n{sub c}=4-28 carbon atoms are considered. Results show that stability of graphene increases with increasing size of the unit cell. Energy, atomic charges, and phonon frequencies all converge above n{sub c}=24 for all functional-pseudopotentials used. Except for the LDA-GTH calculations, application of an electric field of 0.4 and 0.9 V/nm strengths does not change the trends with the size of the unit cell but instead slightly decreases the binding energy of graphene. Results of this study show that the choice of unit cell size and type is critical for calculation of reliable characteristics of graphene.

  4. Crystallization And Preliminary Crystallographic Analysis of Recombinant Human Galectin-1

    Energy Technology Data Exchange (ETDEWEB)

    Scott, S.A.; Scott, K.; Blanchard, H.

    2009-06-04

    Human galectin-1 has been cloned, expressed in E. coli, purified and crystallized in the presence of both lactose (ligand) and {beta}-mercaptoethanol under six different conditions. The X-ray diffraction data obtained have enabled the assignment of unit-cell parameters for two novel crystal forms of human galectin-1.

  5. New photosensitizer with phenylenebisthiophene central unit and cyanovinylene 4-nitrophenyl terminal units for dye-sensitized solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Mikroyannidis, J.A., E-mail: mikroyan@chemistry.upatras.gr [Chemical Technology Laboratory, Department of Chemistry, University of Patras, GR-26500 Patras (Greece); Suresh, P. [Physics Department, Molecular Electronic and Optoelectronic Device Laboratory, JNV University, Jodhpur (Raj.) 342005 (India); Roy, M.S. [Defence Laboratory, Jodhpur (Raj.) 342011 (India); Sharma, G.D., E-mail: sharmagd_in@yahoo.com [Physics Department, Molecular Electronic and Optoelectronic Device Laboratory, JNV University, Jodhpur (Raj.) 342005 (India); R and D Centre for Engineering and Science, Jaipur Engineering College, Kukas, Jaipur (Raj.) (India)

    2011-06-30

    Graphical abstract: A novel dye D was synthesized and used as photosensitizer for quasi solid state dye-sensitized solar cells. A power conversion efficiency of 4.4% was obtained which was improved to 5.52% when diphenylphosphinic acid (DPPA) was added as coadsorbent. Display Omitted Highlights: > A new low band gap photosensitizer with cyanovinylene 4-nitrophenyl terminal units was synthesized. > A power conversion efficiency of 4.4% was obtained for the dye-sensitized solar cell based on this photosensitizer. > The power conversion efficiency of the dye-sensitized solar cell was further improved to 5.52% when diphenylphosphinic acid was added as coadsorbent. - Abstract: A new low band gap photosensitizer, D, which contains 2,2'-(1,4-phenylene) bisthiophene central unit and cyanovinylene 4-nitrophenyl terminal units at both sides was synthesized. The two carboxyls attached to the 2,5-positions of the phenylene ring act as anchoring groups. Dye D was soluble in common organic solvents, showed long-wavelength absorption maximum at 620-636 nm and optical band gap of 1.72 eV. The electrochemical parameters, i.e. the highest occupied molecular orbital (HOMO) (-5.1 eV) and the lowest unoccupied molecular orbital (LUMO) (-3.3 eV) energy levels of D show that this dye is suitable as molecular sensitizer. The quasi solid state dye-sensitized solar cell (DSSC) based on D shows a short circuit current (J{sub sc}) of 9.95 mA/cm{sup 2}, an open circuit voltage (V{sub oc}) of 0.70 V, and a fill factor (FF) of 0.64 corresponding to an overall power conversion efficiency (PCE) of 4.40% under 100 mW/cm{sup 2} irradiation. The overall PCE has been further improved to 5.52% when diphenylphosphinic acid (DPPA) coadsorbent is incorporated into the D solution. This increased PCE has been attributed to the enhancement in the electron lifetime and reduced recombination of injected electrons with the iodide ions present in the electrolyte with the use of DPPA as coadsorbant. The

  6. Recovery of crystallographic texture in remineralized dental enamel.

    Science.gov (United States)

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

    2014-01-01

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

  7. 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.

  8. Recovery of crystallographic texture in remineralized dental enamel.

    Directory of Open Access Journals (Sweden)

    Samera Siddiqui

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

  9. Prediction of stress-strain behavior of ceramic matrix composites using unit cell model

    Directory of Open Access Journals (Sweden)

    Suzuki Takuya

    2015-01-01

    Full Text Available In this study, the elastic modulus and the stress-strain curve of ceramic matrix composites (CMCs were predicted by using the unit cell model that consists of fiber bundles and matrix. The unit cell model was developed based on the observation of cross sections of CMCs. The elastic modulus of CMCs was calculated from the results of finite element analysis using the developed model. The non-linear behavior of stress-strain curve of CMCs was also predicted by taking the degradation of the elastic modulus into consideration, where the degradation was related to the experimentally measured crack density in CMCs. The approach using the unit cell model was applied to two kinds of CMCs, and good agreement was obtained between the experimental and the calculated results.

  10. Reduction in potassium concentration of stored red blood cell units using a resin filter.

    Science.gov (United States)

    Yamada, Chisa; Heitmiller, Eugenie S; Ness, Paul M; King, Karen E

    2010-09-01

    Hyperkalemia is a serious complication of rapid and massive blood transfusion due to high plasma potassium (K) in stored red blood cell (RBC) units. A potassium adsorption filter (PAF) was developed in Japan to remove K by exchanging with sodium (Na). We performed an in vitro evaluation of its efficacy and feasibility of use. Three AS-3 RBC units were filtered by each PAF using gravity; 10 PAFs were tested. Blood group, age, flow rate, and irradiation status were recorded. Total volume, K, Na, Cl, Mg, total Ca (tCa), RBC count, hemoglobin (Hb), hematocrit (Hct), and plasma Hb were measured before and after filtering each unit. Ionized Ca (iCa), pH, and glucose were measured for some units. After filtration, the mean decrease in K was 97.5% in the first RBC unit, 91.2% in the second unit, and 64.4% in the third unit. The mean increases in Na, Mg, and tCa were 33.0, 151.4, and 116.1%, respectively. iCa and pH remained low; glucose was unchanged. RBC count, Hb, and Hct decreased slightly after filtration of first units; plasma Hb was unchanged. After filtration, there was no visual evidence of increased hemolysis or clot formation. The PAF decreased K concentration in stored AS-3 RBC units to minimal levels in the first and second RBC units. Optimally, one filter could be used for 2 RBC units. Although Na increased, the level may not be clinically significant. PAF may be useful for at-risk patients receiving older units or blood that has been stored after gamma irradiation. © 2010 American Association of Blood Banks.

  11. Crystallization and preliminary crystallographic analysis of GanB, a GH42 intracellular β-galactosidase from Geobacillus stearothermophilus.

    Science.gov (United States)

    Solomon, Hodaya V; Tabachnikov, Orly; Feinberg, Hadar; Govada, Lata; Chayen, Naomi E; Shoham, Yuval; Shoham, Gil

    2013-10-01

    Geobacillus stearothermophilus T-6 is a Gram-positive thermophilic soil bacterium that contains a multi-enzyme system for the utilization of plant cell-wall polysaccharides, including xylan, arabinan and galactan. The bacterium uses a number of endo-acting extracellular enzymes that break down the high-molecular-weight polysaccharides into decorated oligosaccharides. These oligosaccharides enter the cell and are further hydrolyzed into sugar monomers by a set of intracellular glycoside hydrolases. One of these intracellular degrading enzymes is GanB, a glycoside hydrolase family 42 β-galactosidase capable of hydrolyzing short β-1,4-galactosaccharides to galactose. GanB and related enzymes therefore play an important part in the hemicellulolytic utilization system of many microorganisms which use plant biomass for growth. The interest in the biochemical characterization and structural analysis of these enzymes stems from their potential biotechnological applications. GanB from G. stearothermophilus T-6 has recently been cloned, overexpressed, purified, biochemically characterized and crystallized in our laboratory as part of its complete structure-function study. The best crystals obtained for this enzyme belong to the primitive orthorhombic space group P2₁2₁2₁, with average crystallographic unit-cell parameters of a=71.84, b=181.35, c=196.57 Å. Full diffraction data sets to 2.45 and 2.50 Å resolution have been collected for both the wild-type enzyme and its E323A nucleophile catalytic mutant, respectively, as measured from flash-cooled crystals at 100 K using synchrotron radiation. These data are currently being used for the full three-dimensional crystal structure determination of GanB.

  12. High-level expression, purification, crystallization and preliminary X-ray crystallographic studies of the receptor binding domain of botulinum neurotoxin serotype D

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yanfeng; Gao, Xiaoli; Qin, Lin; Buchko, Garry W.; Robinson, Howard; Varnum, Susan M.

    2010-12-01

    Botulinum neurotoxins (BoNTs) are highly toxic proteins for humans and can cause neuroparalytic disease botulism. Due to the limitations of production and manipulation of holoenzymes, expressing non-toxic heavy chain receptor binding domains (HCR) has become a common strategy for vaccine and antibody development. Meanwhile, large quantities and highly purified soluble proteins are required for research areas such as antibody maturation and structural biology. We present high level expression and purification of the BoNT serotype D HCR in E. coli using a codon-optimized cDNA. By varying expression conditions, especially at low temperature, the protein was expressed at a high level with high solubility. About 150-200 mg protein was purified to >90% purity from 1 L cell culture. The recombinant D_HCR was crystallized and the crystals diffracted to 1.65 Å resolution. The crystals belong to space group P212121 with unit cell dimensions a = 60.8 Å, b = 89.7 Å, c = 93.9 Å. Preliminary crystallographic data analysis revealed one molecule in asymmetric unit.

  13. High light-extraction-efficiency OLED based on photonic crystal slab structures with taper unit cells

    Institute of Scientific and Technical Information of China (English)

    YAN Rong-jin; WANG Qing-kang

    2006-01-01

    To improve the light-extraction-efficiency of OLED,we introduced PCS (Photonic Crystal Slab) structures into the interface of ITO layer and glass substrate.PCS structures with Taper unit cells are proved to be effective in reducing the energy of guided wave trapped in high refractive index material,and an increase of light-extraction-efficiency to 95.26% is gained.This enhancement is much greater than the traditional PCS with cylinder unit cells (60%-70%).Physical mechanisms of light-extraction-efficiency enhancement in these structures are further discussed.

  14. Investigation of IrO2/Pt Electrocatalysts in Unitized Regenerative Fuel Cells

    Directory of Open Access Journals (Sweden)

    V. Baglio

    2011-01-01

    Full Text Available IrO2/Pt catalysts (at different concentrations were synthesized by incipient wetness technique and characterized by XRD, XRF, and SEM. Water electrolysis/fuel cell performances were evaluated in a 5 cm2 single cell under Unitized Regenerative Fuel Cell (URFC configuration. The IrO2/Pt composition of 14/86 showed the highest performance for water electrolysis and the lowest one as fuel cell. It is derived that for fuel cell operation an excess of Pt favours the oxygen reduction process whereas IrO2 promotes oxygen evolution. From the present results, it appears that the diffusion characteristics and the reaction rate in fuel cell mode are significantly lower than in the electrolyser mode. This requires the enhancement of the gas diffusion properties of the electrodes and the catalytic properties for cathode operation in fuel cells.

  15. Water proton configurations in structures I, II, and H clathrate hydrate unit cells.

    Science.gov (United States)

    Takeuchi, Fumihito; Hiratsuka, Masaki; Ohmura, Ryo; Alavi, Saman; Sum, Amadeu K; Yasuoka, Kenji

    2013-03-28

    Position and orientation of water protons need to be specified when the molecular simulation studies are performed for clathrate hydrates. Positions of oxygen atoms in water are experimentally determined by X-ray diffraction analysis of clathrate hydrate structures, but positions of water hydrogen atoms in the lattice are disordered. This study reports a determination of the water proton coordinates in unit cell of structure I (sI), II (sII), and H (sH) clathrate hydrates that satisfy the ice rules, have the lowest potential energy configuration for the protons, and give a net zero dipole moment. Possible proton coordinates in the unit cell were chosen by analyzing the symmetry of protons on the hexagonal or pentagonal faces in the hydrate cages and generating all possible proton distributions which satisfy the ice rules. We found that in the sI and sII unit cells, proton distributions with small net dipole moments have fairly narrow potential energy spreads of about 1 kJ∕mol. The total Coulomb potential on a test unit charge placed in the cage center for the minimum energy∕minimum dipole unit cell configurations was calculated. In the sI small cages, the Coulomb potential energy spread in each class of cage is less than 0.1 kJ∕mol, while the potential energy spread increases to values up to 6 kJ∕mol in sH and 15 kJ∕mol in the sII cages. The guest environments inside the cages can therefore be substantially different in the sII case. Cartesian coordinates for oxygen and hydrogen atoms in the sI, sII, and sH unit cells are reported for reference.

  16. Culture of human cells in experimental units for spaceflight impacts on their behavior.

    Science.gov (United States)

    Cazzaniga, Alessandra; Moscheni, Claudia; Maier, Jeanette Am; Castiglioni, Sara

    2017-05-01

    Because space missions produce pathophysiological alterations such as cardiovascular disorders and bone demineralization which are very common on Earth, biomedical research in space is a frontier that holds important promises not only to counterbalance space-associated disorders in astronauts but also to ameliorate the health of Earth-bound population. Experiments in space are complex to design. Cells must be cultured in closed cell culture systems (from now defined experimental units (EUs)), which are biocompatible, functional, safe to minimize any potential hazard to the crew, and with a high degree of automation. Therefore, to perform experiments in orbit, it is relevant to know how closely culture in the EUs reflects cellular behavior under normal growth conditions. We compared the performances in these units of three different human cell types, which were recently space flown, i.e. bone mesenchymal stem cells, micro- and macrovascular endothelial cells. Endothelial cells are only slightly and transiently affected by culture in the EUs, whereas these devices accelerate mesenchymal stem cell reprogramming toward osteogenic differentiation, in part by increasing the amounts of reactive oxygen species. We conclude that cell culture conditions in the EUs do not exactly mimic what happens in a culture dish and that more efforts are necessary to optimize these devices for biomedical experiments in space. Impact statement Cell cultures represent valuable preclinical models to decipher pathogenic circuitries. This is true also for biomedical research in space. A lot has been learnt about cell adaptation and reaction from the experiments performed on many different cell types flown to space. Obviously, cell culture in space has to meet specific requirements for the safety of the crew and to comply with the unique environmental challenges. For these reasons, specific devices for cell culture in space have been developed. It is important to clarify whether these

  17. 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.

  18. 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.

  19. 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.

  20. Recent developments in crystallographic investigation of martensitic transformation

    Institute of Scientific and Technical Information of China (English)

    GU Nanju; DONG Guixia; LIN Xiaoping; WANG Baoqi; MA Xiaoli

    2004-01-01

    The results and new knowledge obtained in recent years by using an atom force microscope (AFM) to investigate the surface relieves and to reveal the lattice deformation characteristics in martensitic transformation (MT) are summarized. All-round analysis and research about crystallography and morphology of MT have been done based on our "displacement vector" theory. New viewpoints that the "invariant-plane-strain" criterion have no universality and that the large rotation of habit-planes takes place in {557} lath and {225} plate martensites are put forward. Thereby, the formation mode of {557} martensite is established, which is in good agreement with the experimental results. Finally, according to the self-accommodation principle between variants crystallographic calculations of twin and multi-variant martensites in shape memory alloys have been carried out. The calculation method greatly simplifies the crystallographic calculation process of phenomenological theory. And the calculated results are in good agreement with experimental ones.

  1. Teaching Basic Science Environmentally, The Concept: The cell is basic unit of structure of most organisms.

    Science.gov (United States)

    Busch, Phyllis S.

    1985-01-01

    Suggests simple ways to introduce students to the concept that the cell is the basic unit of structure of most organisms. Mentions materials for microscope study that are readily available and easy to handle, e.g., membranes from between the scales of the onion bulb, thin-leaved plants, pond water, and pollen. (JHZ)

  2. Predication of Plastic Flow Characteristics in Ferrite/Pearlite Steel Using a Fern Unit Cell Method

    Institute of Scientific and Technical Information of China (English)

    Hong Li; Jingtao Han; Jing Liu; Lv Zhang

    2004-01-01

    The flow stress of ferrite/pearlite steel under uni-axial tension was simulated with finite element method (FEM) by applying commercial software MARC/MENTAT. Flow stress curves of ferrite/pearlite steels were calculated based on unit cell model. The effects of volume fraction, distribution and the aspect ratio of pearlite on tensile properties have been investigated.

  3. Mitigation of Unwanted Forward Narrow-band Radiation from PCBs with a Metamaterial Unit Cell

    DEFF Research Database (Denmark)

    Ruaro, Andrea; Thaysen, Jesper; Jakobsen, Kaj Bjarne

    2013-01-01

    Mitigation of EMI from a PCB is obtained through the use of a metamaterial unit cell. The focus is on the reduction of narrow-band radiation in the forward hemisphere when the resonant element is etched on a layer located between the source of radiation and the ground plane. As opposed to previou...

  4. Recovery Act. Solid Oxide Fuel Cell Diesel Auxilliary Power Unit Demonstration

    Energy Technology Data Exchange (ETDEWEB)

    Geiger, Gail E. [Delphi Automotive Systems, LLC., Gillingham (United Kingdom)

    2013-09-30

    Solid Oxide Fuel Cell Diesel Auxilliary Power Unit Demonstration Project. Summarizing development of Delphi’s next generation SOFC system as the core power plant to prove the viability of the market opportunity for a 3-5 kW diesel SOFC system. Report includes test and demonstration results from testing the diesel APU in a high visibility fleet customer vehicle application.

  5. Experimental broadband absorption enhancement in silicon nanohole structures with optimized complex unit cells.

    Science.gov (United States)

    Lin, Chenxi; Martínez, Luis Javier; Povinelli, Michelle L

    2013-09-09

    We design silicon membranes with nanohole structures with optimized complex unit cells that maximize broadband absorption. We fabricate the optimized design and measure the optical absorption. We demonstrate an experimental broadband absorption about 3.5 times higher than an equally-thick thin film.

  6. Low temperature and high pressure thermoelastic and crystallographic properties of SrZrO3 perovskite in the Pbnm phase

    Science.gov (United States)

    Knight, Kevin S.; Bull, Craig L.

    2016-12-01

    The thermoelastic and structural properties of SrZrO3 perovskite in the Pnma (Pbnm) phase have been studied using neutron powder diffraction at 82 temperatures between 11 K and 406 K at ambient pressure, and at sixteen pressures between 0.07 and 6.7 GPa at ambient temperature. The bulk modulus, derived by fitting the equation of state to a second order Birch-Murnaghan equation-of-state, 157(5) GPa, is in excellent agreement with that deduced in a recent resonant ultrasound investigation. Experimental axial compressional moduli are in agreement with those calculated from the elastic stiffness coefficients derived by ab-initio calculation, although the experimental bulk modulus is significantly softer than that calculated. Following low temperature saturation for temperatures less than 40 K, the unit cell monotonically increases with a predicted high temperature limit in the volume expansivity of ∼2.65 × 10-5 K-1. Axial linear thermal expansion coefficients are found to be in the order αb cell volume. Atomic displacement parameters have been fitted to a modified Debye model in which the zero-point term is an additional refinable variable and shows the cations and anions have well separated Debye temperatures, mirroring the need for two Debye-like distributions in the vibrational density of states. The temperature dependence of the crystal structure is presented in terms of the amplitudes of the seven symmetry-adapted basis vectors of the aristotype phase that are consistent with space group Pbnm, thus permitting a direct measure of the order parameter evolution in SrZrO3. The temperature variation of the in-phase tilt, which is lost at the phase transition at 973 K, is consistent with tricritical behaviour, in agreement with published results based on high temperature crystallographic data.

  7. Inulin isoforms differ by repeated additions of one crystal unit cell.

    Science.gov (United States)

    Cooper, Peter D; Barclay, Thomas G; Ginic-Markovic, Milena; Gerson, Andrea R; Petrovsky, Nikolai

    2014-03-15

    Inulin isoforms, especially delta inulin, are important biologically as immune activators and clinically as vaccine adjuvants. In exploring action mechanisms, we previously found regular increments in thermal properties of the seven-member inulin isoform series that suggested regular additions of some energetic structural unit. Because the previous isolates carried additional longer chains that masked defining ranges, these were contrasted with new isoform isolates comprising only inulin chain lengths defining that isoform. The new series began with 19 fructose units per chain (alpha-1 inulin), increasing regularly by 6 fructose units per isoform. Thus the 'energetic unit' equates to 6 fructose residues per chain. All isoforms showed indistinguishable X-ray diffraction patterns that were also identical with known inulin crystals. We conclude that an 'energetic unit' equates to one helix turn of 6 fructose units per chain as found in one unit cell of the inulin crystal. Each isoform chain comprised progressively more helix turns plus one additional fructose and glucose residues per chain.

  8. Question 7: the first units of life were not simple cells.

    Science.gov (United States)

    Norris, Vic; Hunding, Axel; Kepes, Francois; Lancet, Doron; Minsky, Abraham; Raine, Derek; Root-Bernstein, Robert; Sriram, K

    2007-10-01

    Five common assumptions about the first cells are challenged by the pre-biotic ecology model and are replaced by the following propositions: firstly, early cells were more complex, more varied and had a greater diversity of constituents than modern cells; secondly, the complexity of a cell is not related to the number of genes it contains, indeed, modern bacteria are as complex as eukaryotes; thirdly, the unit of early life was an 'ecosystem' rather than a 'cell'; fourthly, the early cell needed no genes at all; fifthly, early life depended on non-covalent associations and on catalysts that were not confined to specific reactions. We present here the outlines of a theory that connects findings about modern bacteria with speculations about their origins.

  9. 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.

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

    Science.gov (United States)

    Gačević, Ž.; Bengoechea-Encabo, A.; Albert, S.; Torres-Pardo, A.; González-Calbet, J. M.; Calleja, E.

    2015-01-01

    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.

  11. A heated vapor cell unit for dichroic atomic vapor laser lock in atomic rubidium.

    Science.gov (United States)

    McCarron, Daniel J; Hughes, Ifan G; Tierney, Patrick; Cornish, Simon L

    2007-09-01

    The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D(2) transitions in atomic rubidium is described. A 5 cm long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field and cell temperature. For the weaker transitions both the amplitude and gradient of the signal are increased by an order of magnitude.

  12. 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.

  13. Magnetic transition temperatures follow crystallographic symmetry in samarium under high-pressures and low-temperatures

    Science.gov (United States)

    Johnson, Craig R.; Tsoi, Georgiy M.; Vohra, Yogesh K.

    2017-02-01

    Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm  →  dhcp  →  fcc/dist.fcc  →  hP3 structure sequence at high-pressures and low-temperatures.

  14. A switchable pH-differential unitized regenerative fuel cell with high performance

    Science.gov (United States)

    Lu, Xu; Xuan, Jin; Leung, Dennis Y. C.; Zou, Haiyang; Li, Jiantao; Wang, Hailiang; Wang, Huizhi

    2016-05-01

    Regenerative fuel cells are a potential candidate for future energy storage, but their applications are limited by the high cost and poor round-trip efficiency. Here we present a switchable pH-differential unitized regenerative fuel cell capable of addressing both the obstacles. Relying on a membraneless laminar flow-based design, pH environments in the cell are optimized independently for different electrode reactions and are switchable together with the cell process to ensure always favorable thermodynamics for each electrode reaction. Benefiting from the thermodynamic advantages of the switchable pH-differential arrangement, the cell allows water electrolysis at a voltage of 0.57 V, and a fuel cell open circuit voltage of 1.89 V, rendering round-trip efficiencies up to 74%. Under room conditions, operating the cell in fuel cell mode yields a power density of 1.3 W cm-2, which is the highest performance to date for laminar flow-based cells and is comparable to state-of-the-art polymer electrolyte membrane fuel cells.

  15. A fuel cell energy storage system concept for the Space Station Freedom Extravehicular Mobility Unit

    Science.gov (United States)

    Adlhart, Otto J.; Rosso, Matthew J., Jr.; Marmolejo, Jose

    1989-01-01

    An update is given on work to design and build a Fuel Cell Energy Storage System (FCESS) bench-tested unit for the Space Station Freedom Extravehicular Mobility Unit (EMU). Fueled by oxygen and hydride-stored hydrogen, the FCESS is being considered as an alternative to the EMU zinc-silver oxide battery. Superior cycle life and quick recharge are the main attributes of FCESS. The design and performance of a nonventing, 28 V, 34 Ahr system with 7 amp rating are discussed.

  16. Single-unit transfusions and hemoglobin trigger: relative impact on red cell utilization.

    Science.gov (United States)

    Yang, William W; Thakkar, Rajiv N; Gehrie, Eric A; Chen, Weiyun; Frank, Steven M

    2017-05-01

    Patient blood management (PBM) programs can reduce unnecessary transfusions, but the optimal methods used to achieve this effect are unclear. We tested the hypothesis that encouraging single-unit red blood cell (RBC) transfusions in stable patients would have a greater impact on blood use than compliance with a specific hemoglobin (Hb) transfusion trigger alone. We analyzed blood utilization data at three community hospitals without previous PBM efforts before and after implementing a PBM program. Data were analyzed at monthly intervals to determine the relative impact of a "Why give 2 when 1 will do?" campaign promoting single-unit RBC transfusions and simultaneous efforts to promote evidence-based Hb triggers of 7 or 8 g/dL. Univariate and multivariate analyses were used to identify independent effects of these two interventions on overall RBC utilization. Univariate analysis revealed that both the increase in single-unit transfusions (from 38.0% to 70.9%; p utilization. Multivariate analysis showed that the increase in single-unit transfusions was an independent predictor of decreased RBC utilization, but the Hb triggers of both 7 and 8 g/dL were not. Overall, our PBM efforts decreased RBC utilization from 0.254 to 0.185 units/patient (27.2%) across all three hospitals (p = 0.0009). A campaign promoting single-unit RBC transfusions had a greater impact on RBC utilization than did encouraging a restrictive transfusion trigger. © 2016 AABB.

  17. The Daniell Cell, Ohm's Law and the Emergence of the International System of Units

    CERN Document Server

    Jayson, Joel S

    2015-01-01

    Telegraphy originated in the 1830s and 40s and flourished in the following decades, but with a patchwork of electrical standards. Electromotive force was for the most part measured in units of the predominant Daniell cell. Each company had their own resistance standard. In 1862 the British Association for the Advancement of Science formed a committee to address this situation. By 1873 they had given definition to the electromagnetic system of units (emu) and defined the practical units of the ohm as ${10}^9$ emu units of resistance and the volt as ${10}^8$ emu units of electromotive force. These recommendations were ratified and expanded upon in a series of international congresses held between 1881 and 1904. A proposal by Giovanni Giorgi in 1901 took advantage of a coincidence between the conversion of the units of energy in the emu system (the erg) and in the practical system (the joule) in that the same conversion factor existed between the cgs based emu system and a theretofore undefined MKS system. By in...

  18. Regulations in the United States for cell transplantation clinical trials in neurological diseases

    Institute of Scientific and Technical Information of China (English)

    He Zhu; Yuanqing Tan; Qi Gu; Weifang Han; Zhongwen Li; Jason S Meyer; Baoyang Hu

    2015-01-01

    Objective: This study aimed to use a systematic approach to evaluate the current utilization, safety, and effectiveness of cell therapies for neurological diseases in human. And review the present regulations, considering United States (US) as a representative country, for cell transplantation in neurological disease and discuss the challenges facing the field of neurology in the coming decades. Methods:A detailed search was performed in systematic literature reviews of cellular‐based therapies in neurological diseases, using PubMed, web of science, and clinical trials. Regulations of cell therapy products used for clinical trials were searched from the Food and Drug Administration (FDA) and the National Institutes of Health (NIH). Results: Seven most common types of cell therapies for neurological diseases have been reported to be relatively safe with varying degrees of neurological recovery. And a series of regulations in US for cellular therapy was summarized including preclinical evaluations, sourcing material, stem cell manufacturing and characterization, cell therapy product, and clinical trials. Conclusions:Stem cell‐based therapy holds great promise for a cure of such diseases and will value a growing population of patients. However, regulatory permitting activity of the US in the sphere of stem cells, technologies of regenerative medicine and substitutive cell therapy are selective, theoretical and does not fit the existing norm and rules. Compiled well‐defined regulations to guide the application of stem cell products for clinical trials should be formulated.

  19. Crystallographic and Computational Studies of a Class II MHC Complex with a Nonconforming Peptide: HLA-DRA/DRB3*0101

    Science.gov (United States)

    Parry, Christian S.; Gorski, Jack; Stern, Lawrence J.

    2003-03-01

    The stable binding of processed foreign peptide to a class II major histocompatibility (MHC) molecule and subsequent presentation to a T cell receptor is a central event in immune recognition and regulation. Polymorphic residues on the floor of the peptide binding site form pockets that anchor peptide side chains. These and other residues in the helical wall of the groove determine the specificity of each allele and define a motif. Allele specific motifs allow the prediction of epitopes from the sequence of pathogens. There are, however, known epitopes that do not satisfy these motifs: anchor motifs are not adequate for predicting epitopes as there are apparently major and minor motifs. We present crystallographic studies into the nature of the interactions that govern the binding of these so called nonconforming peptides. We would like to understand the role of the P10 pocket and find out whether the peptides that do not obey the consensus anchor motif bind in the canonical conformation observed in in prior structures of class II MHC-peptide complexes. HLA-DRB3*0101 complexed with peptide crystallized in unit cell 92.10 x 92.10 x 248.30 (90, 90, 90), P41212, and the diffraction data is reliable to 2.2ÅWe are complementing our studies with dynamical long time simulations to answer these questions, particularly the interplay of the anchor motifs in peptide binding, the range of protein and ligand conformations, and water hydration structures.

  20. Fuel cell collaboration in the United States. Follow up report to the Danish Partnership for Hydrogen and Fuel Cells

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2013-01-15

    Fuel cell technology continues to grow in the United States, with strong sales in stationary applications and early markets such as data centers, materials handling equipment, and telecommunications sites. New fuel cell customers include Fortune 500 companies Apple, eBay, Coca-Cola, and Walmart, who will use fuel cells to provide reliable power to data centers, stores, and facilities. Some are purchasing multi-megawatt (MW) systems, including three of the largest non-utility purchases of stationary fuel cells in the world by AT and T, Apple and eBay - 17 MW, 10 MW and 6 MW respectively. Others are replacing fleets of battery forklifts with fuel cells. Sysco, the food distributor, has more than 700 fuel cell-powered forklifts operating at seven facilities, with more on order. Mega-retailer Walmart now operates more than 500 fuel cell forklifts at three warehouses, including a freezer facility. Although federal government budget reduction efforts are impacting a wide range of departments and programs, fuel cell and hydrogen technology continues to be funded, albeit at a lower level than in past years. The Department of Energy (DOE) is currently funding fuel cell and hydrogen R and D and has nearly 300 ongoing projects at companies, national labs, and universities/institutes universities. The American Recovery and Reinvestment Act (ARRA) of 2009 and DOE's Market Transformation efforts have acted as a government ''catalyst'' for market success of emerging technologies. Early market deployments of about 1,400 fuel cells under the ARRA have led to more than 5,000 additional fuel cell purchases by industry with no DOE funding. In addition, interest in Congress remains high. Senators Richard Blumenthal (D-CT), Chris Coons (D-DE), Lindsey Graham (R-SC) and John Hoeven (R-ND) re-launched the bipartisan Senate Fuel Cell and Hydrogen Caucus in August 2012 to promote the continued development and commercialization of hydrogen and fuel cell technologies

  1. Crystallographic structure of the human leukocyte antigen DRA, DRB3*0101: models of a directional alloimmune response and autoimmunity.

    Science.gov (United States)

    Parry, Christian S; Gorski, Jack; Stern, Lawrence J

    2007-08-10

    We describe structural studies of the human leukocyte antigen DR52a, HLA-DRA/DRB3*0101, in complex with an N-terminal human platelet integrin alphaII(B)betaIII glycoprotein peptide which contains a Leu/Pro dimorphism. The 33:Leu dimorphism is the epitope for the T cell directed response in neonatal alloimmune thrombocytopenia and post-transfusion purpura in individuals with the alphaII(B)betaIII 33:Pro allele, and defines the unidirectional alloimmune response. This condition is always associated with DR52a. The crystallographic structure has been refined to 2.25 A. There are two alphabeta heterodimers to the asymmetric unit in space group P4(1)2(1)2. The molecule is characterized by two prominent hydrophobic pockets at either end of the peptide binding cleft and a deep, narrower and highly charged P4 opening underneath the beta 1 chain. Further, the peptide in the second molecule displays a sharp upward turn after pocket P9. The structure reveals the role of pockets and the distinctive basic P4 pocket, shared by DR52a and DR3, in selecting their respective binding peptide repertoire. We observe an interesting switch in a residue from the canonically assigned pocket 6 seen in prior class II structures to pocket 4. This occludes the P6 pocket helping to explain the distinctive "1-4-9" peptide binding motif. A beta57 Asp-->Val substitution abrogates the salt-bridge to alpha76 Arg and along with a hydrophobic beta37 is important in shaping the P9 pocket. DRB3*0101 and DRB1*0301 belong to an ancestral haplotype and are associated with many autoimmune diseases linked to antigen presentation, but whereas DR3 is susceptible to type 1 diabetes DR52a is not. This dichotomy is explored for clues to the disease.

  2. Crystallographic Structure of the Human Leukocyte Antigen DRA, DRB3*0101: Models of a Directional Alloimmune Respone and Autoimmunity

    Energy Technology Data Exchange (ETDEWEB)

    Parry,C.; Gorski, J.; Stern, L.

    2007-01-01

    We describe structural studies of the human leukocyte antigen DR52a, HLA-DRA/DRB3*0101, in complex with an N-terminal human platelet integrin {alpha}II{sub B}{beta}III glycoprotein peptide which contains a Leu/Pro dimorphism. The 33:Leu dimorphism is the epitope for the T cell directed response in neonatal alloimmune thrombocytopenia and post-transfusion purpura in individuals with the {alpha}II{sub B}{beta}III 33:Pro allele, and defines the unidirectional alloimmune response. This condition is always associated with DR52a. The crystallographic structure has been refined to 2.25 {angstrom}. There are two {alpha}{beta} heterodimers to the asymmetric unit in space group P4{sub 1}2{sub 1}2. The molecule is characterized by two prominent hydrophobic pockets at either end of the peptide binding cleft and a deep, narrower and highly charged P4 opening underneath the beta 1 chain. Further, the peptide in the second molecule displays a sharp upward turn after pocket P9. The structure reveals the role of pockets and the distinctive basic P4 pocket, shared by DR52a and DR3, in selecting their respective binding peptide repertoire. We observe an interesting switch in a residue from the canonically assigned pocket 6 seen in prior class II structures to pocket 4. This occludes the P6 pocket helping to explain the distinctive '1-4-9' peptide binding motif. A {beta}57 Asp {yields} Val substitution abrogates the salt-bridge to {alpha}76 Arg and along with a hydrophobic {beta}37 is important in shaping the P9 pocket. DRB3*0101 and DRB1*0301 belong to an ancestral haplotype and are associated with many autoimmune diseases linked to antigen presentation, but whereas DR3 is susceptible to type 1 diabetes DR52a is not. This dichotomy is explored for clues to the disease.

  3. Crystallographic analysis of FAD-dependent glucose dehydrogenase.

    Science.gov (United States)

    Komori, Hirofumi; Inaka, Koji; Furubayashi, Naoki; Honda, Michinari; Higuchi, Yoshiki

    2015-08-01

    An FAD-dependent glucose dehydrogenase (GDH) from Aspergillus terreus was purified and crystallized at 293 K using the sitting-drop vapour-diffusion method. A data set was collected to a resolution of 1.6 Å from a single crystal at 100 K using a rotating-anode X-ray source. The crystal belonged to space group P21, with unit-cell parameters a = 56.56, b = 135.74, c = 74.13 Å, β = 90.37°. The asymmetric unit contained two molecules of GDH. The Matthews coefficient was calculated to be 2.2 Å(3) Da(-1) and the solvent content was estimated to be 44%.

  4. Study on Unit Cell Models and the Effective Thermal Conductivities of Silica Aerogel.

    Science.gov (United States)

    Liu, He; Li, Zeng-Yao; Zhao, Xin-Peng; Tao, Wen-Quan

    2015-04-01

    In this paper, two modified unit cell models, truncated octahedron and cubic array of intersecting square rods with 45-degree rotation, are developed in consideration of the tortuous path of heat conduction in solid skeleton of silica aerogel. The heat conduction is analyzed for each model and the expressions of effective thermal conductivity of the modified unit cell models are derived. Considering the random microstructure of silica aerogel, the probability model is presented. We also discuss the effect of the thermal conductivity of aerogel backbone. The effective thermal conductivities calculated by the proposed probability model are in good agreement with available experimental data when the density of the aerogel is 110 kg/m3.

  5. On the Performance of Hybrid PV/Unitized Regenerative Fuel Cell System in the Tropics

    Directory of Open Access Journals (Sweden)

    Salwan Dihrab

    2012-01-01

    Full Text Available Solar hydrogen system is a unique power system that can meet the power requirements for future energy demands. Such a system uses the hydrogen as the energy carrier, which produces energy through the electrolyzer with assistance of the power from the PV during the sunny hours, and then uses stored hydrogen to produce energy through the fuel cell after sunset or on cloudy days. The current study has used premanufactured unitized regenerative fuel cells in which the electrolyzer and the fuel cell function within one cell at different modes. The system components were modeled and the one-day real operational and simulated data has been presented and compared. The measured results showed the ability of the system to meet the proposed load, and the total efficiency was about 4.5%.

  6. BioDiff - a neutron diffractometer optimized for crystals with large unit cell dimensions

    OpenAIRE

    Schrader, Tobias Erich; Ostermann, Andreas; Monkenbusch, Michael; Laatsch, Bernhard; Jüttner, Philipp; Petry, Winfried; Richter, Dieter

    2014-01-01

    The research reactor Heinz Maier-Leibnitz (FRM II) is a modern high flux neutron source which feeds some 30 state of the art neutron beam instruments. Currently 24 are operational, others in commissioning or under construction. The newly built neutron single crystal diffractometer BIODIFF is especially designed to collect data from crystals with large unit cells. The main field of application is the structural analysis of proteins, especially the determination of hydrogen atom positions. BIOD...

  7. Crystallographic B factor of critical residues at enzyme active site

    Institute of Scientific and Technical Information of China (English)

    张海龙; 宋时英; 林政炯

    1999-01-01

    Thirty-seven sets of crystallographic enzyme data were selected from Protein Data Bank (PDB, 1995). The average temperature factors (B) of the critical residues at the active site and the whole molecule of those enzymes were calculated respectively. The statistical results showed that the critical residues at the active site of most of the enzymes had lower B factors than did the whole molecules, indicating that in the crystalline state the critical residues at the active site of the natural enzymes possess more stable conformation than do the whole molecules. The flexibility of the active site during the unfolding by denaturing was also discussed.

  8. Dielectric Behavior of Low Microwave Loss Unit Cell for All Dielectric Metamaterial

    Directory of Open Access Journals (Sweden)

    Tianhuan Luo

    2015-01-01

    Full Text Available With a deep study of the metamaterial, its unit cells have been widely extended from metals to dielectrics. The dielectric based unit cells attract much attention because of the advantage of easy preparation, tunability, and higher frequency response, and so forth. Using the conventional solid state method, we prepared a kind of incipient ferroelectrics (calcium titanate, CaTiO3 with higher microwave permittivity and lower loss, which can be successfully used to construct metamaterials. The temperature and frequency dependence of dielectric constant are also measured under different sintering temperatures. The dielectric spectra showed a slight permittivity decrease with the increase of temperature and exhibited a loss of 0.0005, combined with a higher microwave dielectric constant of ~167 and quality factor Q of 2049. Therefore, CaTiO3 is a kind of versatile and potential metamaterial unit cell. The permittivity of CaTiO3 at higher microwave frequency was also examined in the rectangular waveguide and we got the permittivity of 165, creating a new method to test permittivity at higher microwave frequency.

  9. Crystallographic Orientation Effect on Electromigration in Ni-Sn Microbump

    Science.gov (United States)

    Huang, Yi-Ting; Chen, Chih-Hao; Chakroborty, Subhendu; Wu, Albert T.

    2017-09-01

    This article addresses the reliability challenges regarding electromigration in developing three-dimensional integrated circuits (3D-ICs). The line-type sandwich structure of Ni/Sn3.5Ag(15 μm)/Ni was used to simulate microbumps to examine the reliability of electromigration in 3D-IC technology. The solder strip of Ni/Sn3.5Ag(15 μm)/Ni was stressed with a current density of 1.0 × 104 A/cm2 at 150°C. The current stressing enhanced the reaction between the solder and Ni to form Ni3Sn4, which occupied the entire joint and transformed into a Ni/Ni3Sn4/Ni structure when the solder was completely consumed. Electron backscatter diffraction was used to analyze the crystallographic characteristics of Sn and Ni3Sn4 as related to the electromigration effect. The results indicated that the crystallographic orientation of Sn plays a significant role in the Ni/Sn3.5Ag/Ni, whereas the orientation of Ni3Sn4 is the dominant factor of diffusion behavior in the Ni/Ni3Sn4/Ni.

  10. Crystallographic properties of magnetron sputtered barium ferrite films

    Energy Technology Data Exchange (ETDEWEB)

    Capraro, S. [Laboratoire DIOM, University of Saint-Etienne, 23 rue Michelon, 42023 Saint-Etienne Cedex (France)]. E-mail: stephane.capraro@univ-st-etienne.fr; Berre, M. Le [LPM, UMR 5511, INSA Lyon, 7 av. Jean Capelle, 69621 Villeurbanne Cedex (France); Chatelon, J.P. [Laboratoire DIOM, University of Saint-Etienne, 23 rue Michelon, 42023 Saint-Etienne Cedex (France); Bayard, B. [Laboratoire DIOM, University of Saint-Etienne, 23 rue Michelon, 42023 Saint-Etienne Cedex (France); Joisten, H. [CEA-LETI, 17 rue des martyrs, 38041 Grenoble Cedex (France); Canut, C. [LPMCN, University Lyon I, 43 Bvd. du 11 novembre 1918, 69622 Villerbanne, Cedex (France); Barbier, D. [LPM, UMR 5511, INSA Lyon, 7 av. Jean Capelle, 69621 Villeurbanne Cedex (France); Rousseau, J.J. [Laboratoire DIOM, University of Saint-Etienne, 23 rue Michelon, 42023 Saint-Etienne Cedex (France)

    2004-09-15

    The development of devices combining a ferrite with a semiconductor chip is a major focus of current research. Barium hexaferrite (BaFe{sub 12}O{sub 19} or BaM) thick films are deposited here using a RF magnetron sputtering system. Films are amorphous and non magnetic after deposition. Post-deposition thermal annealing is employed to make the films crystallize. The effects of the substrate, thermal annealing process, thickness, substrate temperature on crystallographic properties and stoichiometry are studied using a X-ray diffractometry (XRD) and Rutherford back-scattering (RBS). The in-depth homogeneity of Ba, Fe and O is evaluated by secondary ion mass spectroscopy (SIMS). The study shows a good crystallization of BaM films and there is a preferential orientation among the crystallographic planes (1 0 1), (2 0 0), (2 0 3), (1 0 2), (1 1 0) and (2 0 5) when BaM films are prepared at low RF power and when the substrate is heated. For several elaboration parameters, grains size is in the range of 25 and 40 nm and BaM films are stoichiometric with regard to the target stoichiometry.

  11. Crystallographic Orientation Effect on Electromigration in Ni-Sn Microbump

    Science.gov (United States)

    Huang, Yi-Ting; Chen, Chih-Hao; Chakroborty, Subhendu; Wu, Albert T.

    2017-07-01

    This article addresses the reliability challenges regarding electromigration in developing three-dimensional integrated circuits (3D-ICs). The line-type sandwich structure of Ni/Sn3.5Ag(15 μm)/Ni was used to simulate microbumps to examine the reliability of electromigration in 3D-IC technology. The solder strip of Ni/Sn3.5Ag(15 μm)/Ni was stressed with a current density of 1.0 × 104 A/cm2 at 150°C. The current stressing enhanced the reaction between the solder and Ni to form Ni3Sn4, which occupied the entire joint and transformed into a Ni/Ni3Sn4/Ni structure when the solder was completely consumed. Electron backscatter diffraction was used to analyze the crystallographic characteristics of Sn and Ni3Sn4 as related to the electromigration effect. The results indicated that the crystallographic orientation of Sn plays a significant role in the Ni/Sn3.5Ag/Ni, whereas the orientation of Ni3Sn4 is the dominant factor of diffusion behavior in the Ni/Ni3Sn4/Ni.

  12. Crystallographic alignment of high-density gallium nitride nanowire arrays.

    Science.gov (United States)

    Kuykendall, Tevye; Pauzauskie, Peter J; Zhang, Yanfeng; Goldberger, Joshua; Sirbuly, Donald; Denlinger, Jonathan; Yang, Peidong

    2004-08-01

    Single-crystalline, one-dimensional semiconductor nanostructures are considered to be one of the critical building blocks for nanoscale optoelectronics. Elucidation of the vapour-liquid-solid growth mechanism has already enabled precise control over nanowire position and size, yet to date, no reports have demonstrated the ability to choose from different crystallographic growth directions of a nanowire array. Control over the nanowire growth direction is extremely desirable, in that anisotropic parameters such as thermal and electrical conductivity, index of refraction, piezoelectric polarization, and bandgap may be used to tune the physical properties of nanowires made from a given material. Here we demonstrate the use of metal-organic chemical vapour deposition (MOCVD) and appropriate substrate selection to control the crystallographic growth directions of high-density arrays of gallium nitride nanowires with distinct geometric and physical properties. Epitaxial growth of wurtzite gallium nitride on (100) gamma-LiAlO(2) and (111) MgO single-crystal substrates resulted in the selective growth of nanowires in the orthogonal [1\\[Evec]0] and [001] directions, exhibiting triangular and hexagonal cross-sections and drastically different optical emission. The MOCVD process is entirely compatible with the current GaN thin-film technology, which would lead to easy scale-up and device integration.

  13. Crystallographic studies of gas sorption in metal–organic frameworks

    Science.gov (United States)

    Carrington, Elliot J.; Vitórica-Yrezábal, Iñigo J.; Brammer, Lee

    2014-01-01

    Metal–organic frameworks (MOFs) are a class of porous crystalline materials of modular design. One of the primary applications of these materials is in the adsorption and separation of gases, with potential benefits to the energy, transport and medical sectors. In situ crystallography of MOFs under gas atmospheres has enabled the behaviour of the frameworks under gas loading to be investigated and has established the precise location of adsorbed gas molecules in a significant number of MOFs. This article reviews progress in such crystallographic studies, which has taken place over the past decade, but has its origins in earlier studies of zeolites, clathrates etc. The review considers studies by single-crystal or powder diffraction using either X-rays or neutrons. Features of MOFs that strongly affect gas sorption behaviour are discussed in the context of in situ crystallographic studies, specifically framework flexibility, and the presence of (organic) functional groups and unsaturated (open) metal sites within pores that can form specific interactions with gas molecules. PMID:24892587

  14. Quantification of thin film crystallographic orientation using X-ray diffraction with an area detector.

    Science.gov (United States)

    Baker, Jessy L; Jimison, Leslie H; Mannsfeld, Stefan; Volkman, Steven; Yin, Shong; Subramanian, Vivek; Salleo, Alberto; Alivisatos, A Paul; Toney, Michael F

    2010-06-01

    As thin films become increasingly popular (for solar cells, LEDs, microelectronics, batteries), quantitative morphological and crystallographic information is needed to predict and optimize the film's electrical, optical, and mechanical properties. This quantification can be obtained quickly and easily with X-ray diffraction using an area detector in two sample geometries. In this paper, we describe a methodology for constructing complete pole figures for thin films with fiber texture (isotropic in-plane orientation). We demonstrate this technique on semicrystalline polymer films, self-assembled nanoparticle semiconductor films, and randomly packed metallic nanoparticle films. This method can be immediately implemented to help understand the relationship between film processing and microstructure, enabling the development of better and less expensive electronic and optoelectronic devices.

  15. Major design issues of molten carbonate fuel cell power generation unit

    Energy Technology Data Exchange (ETDEWEB)

    Chen, T.P.

    1996-04-01

    In addition to the stack, a fuel cell power generation unit requires fuel desulfurization and reforming, fuel and oxidant preheating, process heat removal, waste heat recovery, steam generation, oxidant supply, power conditioning, water supply and treatment, purge gas supply, instrument air supply, and system control. These support facilities add considerable cost and system complexity. Bechtel, as a system integrator of M-C Power`s molten carbonate fuel cell development team, has spent substantial effort to simplify and minimize these supporting facilities to meet cost and reliability goals for commercialization. Similiar to other fuels cells, MCFC faces design challenge of how to comply with codes and standards, achieve high efficiency and part load performance, and meanwhile minimize utility requirements, weight, plot area, and cost. However, MCFC has several unique design issues due to its high operating temperature, use of molten electrolyte, and the requirement of CO2 recycle.

  16. Cell phone recycling experiences in the United States and potential recycling options in Brazil.

    Science.gov (United States)

    Silveira, Geraldo T R; Chang, Shoou-Yuh

    2010-11-01

    This paper presents an overview of cell phone recycling programs currently available in the United States. At the same time, it also provides analyses of the current recycling situation and possible recycling alternatives for Brazil. Although there are several recycling options in the United States, collection rates are still only 10% of all potential devices because customers are not aware of these possibilities. The whole system is financially based on reselling refurbished cell phones and recycled materials to developing countries which represent an effective and strong market. Several recyclers offer funds to collection partners who are either charities or who work with charities while obtaining the materials that they need in order to run their operations. A mobile phone recycling system for Brazil considering the United States experience and the Extended Producer Responsibility (EPR) principle is suggested. A deposit/refund/advance-recycling fee is proposed which might be implemented as a voluntary industrial initiative managed by PRO Brazil, a producer responsibility organization. One widespread public-private agreement will integrate all mobile phone stakeholders, and environmental education actions and promotional events will promote citizen's participation.

  17. Planar conjugated polymers containing 9,10-disubstituted phenanthrene units for efficient polymer solar cells.

    Science.gov (United States)

    Li, Guangwu; Kang, Chong; Li, Cuihong; Lu, Zhen; Zhang, Jicheng; Gong, Xue; Zhao, Guangyao; Dong, Huanli; Hu, Wenping; Bo, Zhishan

    2014-06-01

    Four novel conjugated polymers (P1-4) with 9,10-disubstituted phenanthrene (PhA) as the donor unit and 5,6-bis(octyloxy)benzothiadiazole as the acceptor unit are synthesized and characterized. These polymers are of medium bandgaps (2.0 eV), low-lying HOMO energy levels (below -5.3 eV), and high hole mobilities (in the range of 3.6 × 10(-3) to 0.02 cm(2) V(-1) s(-1) ). Bulk heterojunction (BHJ) polymer solar cells (PSCs) with P1-4:PC71 BM blends as the active layer and an alcohol-soluble fullerene derivative (FN-C60) as the interfacial layer between the active layer and cathode give the best power conversion efficiency (PCE) of 4.24%, indicating that 9,10-disubstituted PhA are potential donor materials for high-efficiency BHJ PSCs.

  18. Mechanical properties of regular porous biomaterials made from truncated cube repeating unit cells: Analytical solutions and computational models.

    Science.gov (United States)

    Hedayati, R; Sadighi, M; Mohammadi-Aghdam, M; Zadpoor, A A

    2016-03-01

    Additive manufacturing (AM) has enabled fabrication of open-cell porous biomaterials based on repeating unit cells. The micro-architecture of the porous biomaterials and, thus, their physical properties could then be precisely controlled. Due to their many favorable properties, porous biomaterials manufactured using AM are considered as promising candidates for bone substitution as well as for several other applications in orthopedic surgery. The mechanical properties of such porous structures including static and fatigue properties are shown to be strongly dependent on the type of the repeating unit cell based on which the porous biomaterial is built. In this paper, we study the mechanical properties of porous biomaterials made from a relatively new unit cell, namely truncated cube. We present analytical solutions that relate the dimensions of the repeating unit cell to the elastic modulus, Poisson's ratio, yield stress, and buckling load of those porous structures. We also performed finite element modeling to predict the mechanical properties of the porous structures. The analytical solution and computational results were found to be in agreement with each other. The mechanical properties estimated using both the analytical and computational techniques were somewhat higher than the experimental data reported in one of our recent studies on selective laser melted Ti-6Al-4V porous biomaterials. In addition to porosity, the elastic modulus and Poisson's ratio of the porous structures were found to be strongly dependent on the ratio of the length of the inclined struts to that of the uninclined (i.e. vertical or horizontal) struts, α, in the truncated cube unit cell. The geometry of the truncated cube unit cell approaches the octahedral and cube unit cells when α respectively approaches zero and infinity. Consistent with those geometrical observations, the analytical solutions presented in this study approached those of the octahedral and cube unit cells when

  19. Expression, crystallization and preliminary X-ray crystallographic analysis of XometC, a cystathionine γ-lyase-like protein from Xanthomonas oryzae pv. oryzae

    Energy Technology Data Exchange (ETDEWEB)

    Ngo, Phuong-Thuy Ho; Kim, Jin-Kwang [Department of Advanced Technology Fusion, Konkuk University, Hwayang-dong, Gwangjin-gu, Seoul 143-701 (Korea, Republic of); Kim, Hyesoon [Major in Life Science, College of Natural Sciences, Sangmyung University, 7 Hongji-dong, Jongno-gu, Seoul 110-743 (Korea, Republic of); Jung, Junho [Department of Advanced Technology Fusion, Konkuk University, Hwayang-dong, Gwangjin-gu, Seoul 143-701 (Korea, Republic of); Ahn, Yeh-Jin [Major in Life Science, College of Natural Sciences, Sangmyung University, 7 Hongji-dong, Jongno-gu, Seoul 110-743 (Korea, Republic of); Kim, Jeong-Gu; Lee, Byoung-Moo [Microbial Genetics Division, National Institute of Agricultural Biotechnology (NIAB), Rural Development Administration (RDA), Suwon 441-707 (Korea, Republic of); Kang, Hee-Wan, E-mail: kanghw2@hknu.ac.kr [Graduate School of Biotechnology and Information, Hankyong National University, Ansung 456-749 (Korea, Republic of); Kang, Lin-Woo, E-mail: kanghw2@hknu.ac.kr [Department of Advanced Technology Fusion, Konkuk University, Hwayang-dong, Gwangjin-gu, Seoul 143-701 (Korea, Republic of)

    2008-08-01

    XometC, a cystathionine γ-lyase-like protein from X. oryzae pv. oryzae and an antibacterial drug-target protein against bacterial blight, was cloned, purified and crystallized. Preliminary X-ray crystallographic analysis of XometC crystals was carried out. Xanthomonas oryzae pv. oryzae (Xoo) causes bacterial blight of rice (Oryza sativa L.), one of the most devastating diseases of rice in most rice-growing countries. XometC, a cystathionine γ-lyase (CGL) like protein that is an antibacterial drug-target protein against Xoo, was cloned, expressed, purified and crystallized. CGL catalyzes the second step in the reverse-transsulfuration pathway, which is essential for the metabolic interconversion of the sulfur-containing amino acids cysteine and methionine. Crystals of two different shapes, plate-shaped and pyramid-shaped, diffracted to 2.9 and 3.2 Å resolution and belonged to the primitive orthogonal space group P2{sub 1}2{sub 1}2{sub 1} and the tetragonal space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = 73.0, b = 144.9, c = 152.3 Å and a = b = 78.2, c = 300.7 Å, respectively. For the P2{sub 1}2{sub 1}2{sub 1} crystals, three or four monomers exist in the asymmetric unit with a corresponding V{sub M} of 3.02 or 2.26 Å{sup 3} Da{sup −1} and a solvent content of 59.3 or 45.7%. For the P4{sub 1} (or P4{sub 3}) crystals, four or five monomers exist in the asymmetric unit with a corresponding V{sub M} of 2.59 or 2.09 Å{sup 3} Da{sup −1} and a solvent content of 52.5 or 40.6%.

  20. The Application of Load-cell Technique in the Study of Armour Unit Responses to Impact Loads Tests

    DEFF Research Database (Denmark)

    Burcharth, H. F.; Liu, Z.

    1995-01-01

    The slender, complex types of armour units, such as Tetrapods and Dolosse are widely used for rubble mound breakwaters. Many of the recent failures of such structures were caused by unforeseen early breakage of the units, thus revealing an in balance between the strength (structural integrity....... slender armour units can be studied. by load-cell technique. Moreover, the paper presents DoJos design diagrams for the prediction of both breakage and hydraulic stability...

  1. The Application of Load-cell Technique in the Study of Armour Unit Responses to Impact Loads

    DEFF Research Database (Denmark)

    Burcharth, H. F.; Liu, Zhou

    1994-01-01

    The slender, complex types of armour units, such as Tetrapods and Dolosse are widely used for rubble mound breakwaters. Many of the recent failures of such structures were caused by unforeseen early breakage of the units, thus revealing an inbalance between the strength (structural integrity...... on slender armour units can be studied by load-cell technique. Moreover, the paper presents Dolos design diagrams for the prediction of both breakage and hydraulic stability....

  2. National Assessment of Oil and Gas Project - Wind River Basin Province (035) Assessment Units Quarter-Mile Cells

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — Cell maps for each oil and gas assessment unit were created by the USGS to illustrate the degree of exploration, type of production, and distribution of production...

  3. Failure mechanisms of additively manufactured porous biomaterials: Effects of porosity and type of unit cell.

    Science.gov (United States)

    Kadkhodapour, J; Montazerian, H; Darabi, A Ch; Anaraki, A P; Ahmadi, S M; Zadpoor, A A; Schmauder, S

    2015-10-01

    Since the advent of additive manufacturing techniques, regular porous biomaterials have emerged as promising candidates for tissue engineering scaffolds owing to their controllable pore architecture and feasibility in producing scaffolds from a variety of biomaterials. The architecture of scaffolds could be designed to achieve similar mechanical properties as in the host bone tissue, thereby avoiding issues such as stress shielding in bone replacement procedure. In this paper, the deformation and failure mechanisms of porous titanium (Ti6Al4V) biomaterials manufactured by selective laser melting from two different types of repeating unit cells, namely cubic and diamond lattice structures, with four different porosities are studied. The mechanical behavior of the above-mentioned porous biomaterials was studied using finite element models. The computational results were compared with the experimental findings from a previous study of ours. The Johnson-Cook plasticity and damage model was implemented in the finite element models to simulate the failure of the additively manufactured scaffolds under compression. The computationally predicted stress-strain curves were compared with the experimental ones. The computational models incorporating the Johnson-Cook damage model could predict the plateau stress and maximum stress at the first peak with less than 18% error. Moreover, the computationally predicted deformation modes were in good agreement with the results of scaling law analysis. A layer-by-layer failure mechanism was found for the stretch-dominated structures, i.e. structures made from the cubic unit cell, while the failure of the bending-dominated structures, i.e. structures made from the diamond unit cells, was accompanied by the shearing bands of 45°.

  4. Crystallographic preferred orientation and deformation of deep Earth minerals

    Science.gov (United States)

    Kaercher, Pamela Michelle

    This thesis aims to provide further insight into crystallographic preferred orientation (CPO) and deformation mechanisms active at high pressure. Preferred orientation of iron-rich magnesiowustite (Mg,Fe)O, a major mantle mineral phase, stishovite (SiO2), the high pressure polymorph of quartz that is likely present in the lower crust and mantle, and in NaMgF3 + NaCl, an analog system to lower mantle minerals MgSiO3 + MgO, have been examined with synchrotron X-ray diffraction while at high pressure in either a diamond anvil cell or a multianvil press. Magnesiowustite, (Mg0.08Fe0.88)O, and wustite, Fe0.94O, were compressed up to 37 GPa at ambient temperature in diamond anvil cells (DAC) at the Advanced Light Source (ALS). X-ray diffraction patterns were taken in situ in radial geometry in order to study the evolution of CPO through the cubic-to-rhombohedral phase transition. Under uniaxial stress in the DAC, cubic texture developed (i.e. {100} c planes aligned perpendicular to the compression direction). Variant selection of preferred orientation was observed immediately following the transition to the rhombohedral phase. Upon decompression in the DAC, FeO reverted back to cubic symmetry and the cubic texture reappeared, demonstrating that the transition is reversible and has texture memory. The crystal structure of the high pressure SiO2 polymorph stishovite has been studied in detail, but little is known about texture development during deformation, which provides information for understanding subduction of quartz-bearing crustal rocks into the mantle. Radial DAC experiments were done at the ALS and the Advanced Photon Source (APS) while collecting X-ray diffraction patterns in radial geometry to examine in situ development of CPO. Starting pressure in the sample chamber was still in the quartz stability field, and compression of quartz produced a weak texture, likely due to Dauphine twinning. Following compression of quartz into the stishovite stability field

  5. Identified metabolic signature for assessing red blood cell unit quality is associated with endothelial damage markers and clinical outcomes

    DEFF Research Database (Denmark)

    Bordbar, Aarash; Johansson, Pär I.; Paglia, Giuseppe;

    2016-01-01

    BACKGROUND: There has been interest in determining whether older red blood cell (RBC) units have negative clinical effects. Numerous observational studies have shown that older RBC units are an independent factor for patient mortality. However, recently published randomized clinical trials have...

  6. High quality-factor fano metasurface comprising a single resonator unit cell

    Energy Technology Data Exchange (ETDEWEB)

    Sinclair, Michael B.; Warne, Larry K.; Basilio, Lorena I.; Langston, William L.; Campione, Salvatore; Brener, Igal; Liu, Sheng

    2017-06-20

    A new monolithic resonator metasurface design achieves ultra-high Q-factors while using only one resonator per unit cell. The metasurface relies on breaking the symmetry of otherwise highly symmetric resonators to induce intra-resonator mixing of bright and dark modes (rather than inter-resonator couplings), and is scalable from the near-infrared to radio frequencies and can be easily implemented in dielectric materials. The resulting high-quality-factor Fano metasurface can be used in many sensing, spectral filtering, and modulation applications.

  7. Unit Cell Structure of Crystal Polytypes in InAs and InSb Nanowires

    DEFF Research Database (Denmark)

    Kriegner, Dominik; Panse, Christian; Mandl, Bernhard

    2011-01-01

    , wurtzite, and 4H polytypes for InAs and InSb nanowires, using X-ray diffraction and transmission electron microscopy. The results are compared to density functional theory calculations. Experiment and theory show that the occurrence of hexagonal bilayers tends to stretch the distances of atomic layers...... parallel to the c axis and to reduce the in-plane distances compared to those in zinc blende. The change of the lattice parameters scales linearly with the hexagonality of the polytype, defined as the fraction of bilayers with hexagonal character within one unit cell....

  8. Unit cell modeling in support of interim performance assessment for low level tank waste disposal

    Energy Technology Data Exchange (ETDEWEB)

    Kline, N.W., Westinghouse Hanford

    1996-08-01

    A unit cell model is used to simulate the base analysis case and related sensitivity cases for the interim performance assessment of low level tank waste disposal. Simulation case results are summarized in terms of fractional contaminant release rates to the vadose zone and to the water table at the unconfined aquifer. Results suggest that the crushed glass water conditioning layer at the top of the facility and the chemical retardation pad at the bottom of the facility can be important components of the facility. Results also suggest that the release rates to the water table are dominated by the release rate from the waste form.

  9. Crystallographic shear mechanisms in Rh one-dimensional oxides

    Science.gov (United States)

    Hernando, María; Boulahya, Khalid; Parras, Marina; González-Calbet, José M.

    2005-02-01

    Electron diffraction and high resolution electron microscopy have been used to characterize two new one-dimensional superstructures in the A sbnd Rh sbnd O system (A = Ca, Sr) related to the 2H-ABO 3-type. They are formed by the intergrowth of n A 3A'BO 6 blocks, showing the Sr 4RhO 6-type, with A 12A' 2B 8O 30 blocks, constituted by two A 3O 9 and two A 3A'O 6 layers alternating in the stacking sequence 1:1, leading to the A 27A' 7B 13O 60 ( n=5) and A 30A' 8B 14O 66 ( n=6) compositions. A crystallographic shear mechanism is proposed to describe the structural relationship between Sr 4RhO 6 (A 3A'BO 6-type) and the new superstructures.

  10. 3D characterization of crystallographic orientation in polycrystals via EBSD

    Institute of Scientific and Technical Information of China (English)

    Stefan ZAEFFERER; Stuart I. WRIGHT

    2007-01-01

    Electron Backscatter Diffraction (EBSD) has been used in conjunction with a Scanning Electron Microscope (SEM) combined with a focused ion beam (FIB) instrument to obtain three dimensional (3D) high resolution characterizations of crystalline microstructures. This work reports on continued development that has proceeded on this technique. The technique is based on automated in-situ serial sectioning using the FIB and characterization of the sections using automated EBSD or orientation imaging microscopy (OIM). The technique extends the powerful features of two dimensional OIM into the third spatial dimension. This allows additional descriptive microstructural parameters to be obtained, for example the morphology and the crystallographic indices of interface planes. This paper provides an overview of the technique and shows results from two different samples: pearlite colonies in a high carbon steel and twin related grain triplets in a NiCo thin film.

  11. Crystallographic texturing in Nb3Sn multifilamentary superconducting composites

    Science.gov (United States)

    Cogan, Stuart F.; Rose, Robert M.

    1980-03-01

    Crystallographic texturing in Nb3Sn composites, fabricated by both the external diffusion and the commercial bronze processes, has been investigated. In the external-diffusion-processed composite the as-drawn texture of the copper matrix contained ca. 55% and 45% ; after recrystallization at 650 °C for 16 h this changed to 70% and 30% . Tin plating and reaction heat treatment for 40 h at 650 °C eliminated most of the texturing. In a commercial bronze-processed composite a or texture was obtained in the as-drawn bronze matrix, and after a reaction heat treatment at 700 °C for 30 h a diffuse texture was developed. In both composites the Nb3Sn reaction layer exhibited no preferred orientation.

  12. 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.

  13. 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.

  14. Crystallization and preliminary crystallographic analysis of manganese lipoxygenase.

    Science.gov (United States)

    Wennman, Anneli; Oliw, Ernst H; Karkehabadi, Saeid

    2014-04-01

    Lipoxygenases constitute a family of nonhaem metal enzymes with catalytic iron or, occasionally, catalytic manganese. Lipoxygenases oxidize polyunsaturated fatty acids with position specificity and stereospecificity to hydroperoxides, which contribute to inflammation and the development of cancer. Little is known about the structural differences between lipoxygenases with Fe or Mn and the metal-selection mechanism. A Pichia pastoris expression system was used for the production of the manganese lipoxygenase of the take-all fungus of wheat, Gaeumannomyces graminis. The active enzyme was treated with α-mannosidase, purified to apparent homogeneity and subjected to crystal screening and X-ray diffraction. The crystals diffracted to 2.6 Å resolution and belonged to space group C2, with unit-cell parameters a = 226.6, b = 50.6, c = 177.92 Å, β = 91.70°.

  15. Crystallographic and Computational Study of Purine: Caffeine Derivative

    Directory of Open Access Journals (Sweden)

    Ahmed F. Mabied

    2014-01-01

    Full Text Available The crystal structure of substituted purine derivative, 8-(3-butyl-4-phenyl-2,3-dihydrothiazol-2-ylidenehydrazino-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-diones, caffeine derivative, has been determined. It crystallized in monoclinic system and space group P21/c with unit cell parameters a = 15.2634 (9, b = 13.4692 (9, c = 11.9761 (7 Å, and β = 108.825 (3°. Although each constituting moiety of the structure individually is planar, nonplanar configuration for the whole molecule was noticed. Molecular mechanics computations indicated the same nonplanar feature of the whole molecule. A network of intermolecular hydrogen bonds contacts and π interactions stabilized the structure.

  16. Auxiliary power unit based on a solid oxide fuel cell and fuelled with diesel

    Science.gov (United States)

    Lawrence, Jeremy; Boltze, Matthias

    An auxiliary power unit (APU) is presented that is fuelled with diesel, thermally self-sustaining, and based on a solid oxide fuel cell (SOFC). The APU is rated at 1 kW electrical, and can generate electrical power after a 3 h warm-up phase. System features include a "dry" catalytic partial oxidation (CPOX) diesel reformer, a 30 cell SOFC stack with an open cathode, and a porous-media afterburner. The APU does not require a supply of external water. The SOFC stack is an outcome of a development partnership with H.C. Starck GmbH and Fraunhofer IKTS, and is discussed in detail in an accompanying paper.

  17. Root cause analysis of the degradation in a unitized regenerative fuel cell

    Science.gov (United States)

    Bhosale, Amit C.; Meenakshi, S.; Ghosh, Prakash C.

    2017-03-01

    The present study emphasizes the possible modes of failure of a unitized regenerative fuel cell (URFC) when operated in fuel cell as well as in electrolysis mode at different temperatures viz. 30 °C and 60 °C. The carbon based catalyst (Pt/C) and diffusion layers are used to characterize the degradation of the URFCs. The electrolysis mode of operation is found to dominate the root cause of failure with increase in temperature. Agglomeration and loss of catalyst along with delamination of electrode from membrane are observed. Membrane degradation owing to it's structural as well as chemical damage is seen to be prominent at higher temperature. Characterization techniques such as SEM, TEM and ICP-AES confirm the study showcasing the effect.

  18. Optimizing energy management of decentralized photovoltaic. Fuel cell - direct storage - power supply units

    Energy Technology Data Exchange (ETDEWEB)

    Bocklisch, Thilo; Schufft, Wolfgang; Bocklisch, Steffen [Chemnitz Univ. of Technology (TUC) (Germany)

    2010-07-01

    This paper presents a new optimizing energy management concept for decentralized power supply units. Main goal is the coordinated utilization of dynamically controllable combined-heat-and-power-plants (e.g. fuel cell cogeneration plants) and electrochemical direct storages (e.g. future electric car batteries) for the active balancing of fluctuating renewable energy generation (e.g. building integrated photovoltaics) and fluctuation electricity consumption. The self-utilization and partial storage of renewable energy helps to stabilize the grid in a ''bottom-up'' approach. The new energy mangement concept features a three-layer control structure, which aims for the optimization of the power flows, minimizing the fuel consumption and the dynamic stress imposed onto the fuel cell. (orig.)

  19. Crystallization and preliminary crystallographic analysis of human glycosylated haemoglobin

    Energy Technology Data Exchange (ETDEWEB)

    Syakhovich, Vitaly E. [Department of Biochemistry and Biophysics, International Sakharov Environmental University, Dolgobrodskaya St 23, 220009 Minsk (Belarus); Saraswathi, N. T.; Ruff, Marc, E-mail: ruff@igbmc.u-strasbg.fr [Département de Biologie et Génomique Structurales, Institut de Génétique et de Biologie Moléculaire et Cellulaire, 1 Rue Laurent Fries, BP 10142, 67404 Illkirch (France); Bokut, Sergey B. [Department of Biochemistry and Biophysics, International Sakharov Environmental University, Dolgobrodskaya St 23, 220009 Minsk (Belarus); Moras, Dino [Département de Biologie et Génomique Structurales, Institut de Génétique et de Biologie Moléculaire et Cellulaire, 1 Rue Laurent Fries, BP 10142, 67404 Illkirch (France); Department of Biochemistry and Biophysics, International Sakharov Environmental University, Dolgobrodskaya St 23, 220009 Minsk (Belarus)

    2006-02-01

    Non enzymatic modification of haemoglobin by glucose plays an important role in diabetes pathogenesis. Here the purification, characterization and crystallization of human glycosylated haemoglobin are reported. Human glycosylated haemoglobin A{sub 1C} is a stable minor variant formed in vivo by post-translational modification of the main form of haemoglobin by glucose. Crystals of oxyHbA{sub 1C} were obtained using the hanging-drop vapour-diffusion method and PEG as precipitant. The diffraction pattern of the crystal extends to a resolution of 2.3 Å at 120 K. The crystals belong to space group C2, with unit-cell parameters a = 237.98, b = 59.27, c = 137.02 Å, α = 90.00, β = 125.40, γ = 90.00°. The presence of two and a half molecules per asymmetric unit gives a crystal volume per protein weight (V{sub M}) of 9.70 Å{sup 3} Da{sup −1} and a solvent content of 49%.

  20. Expression, purification and preliminary crystallographic studies of human ketohexokinase.

    Science.gov (United States)

    Kozak, M; Hayward, B; Borek, D; Bonthron, D T; Jaskólski, M

    2001-04-01

    Ketohexokinase (KHK; E.C. 2.7.1.3) catalyses the (reversible) phosphorylation of fructose to fructose-1-phosphate. KHK is the first enzyme in a specialized catabolic pathway metabolizing dietary fructose to the glycolytic intermediate glyceraldehyde-3-phosphate. Mutations inactivating KHK underlie the metabolic disorder essential fructosuria. The primary structure of KHK shows no significant homology to other mammalian hexokinases. It is most similar to prokaryotic ribokinases, but catalyses a distinct phosphorylation reaction. Recombinant human KHK has been crystallized in the orthorhombic form (space group P2(1)2(1)2 or P2(1)2(1)2(1)). Single crystals of this polymorph suitable for X-ray diffraction have been obtained by vapour diffusion using 2-propanol and MPD as precipitants (pH 7.5). The crystals have unit-cell parameters a = 93.4, b = 121.5, c = 108.4 A. Diffraction data were collected to 4.3 A resolution. The asymmetric unit contains four protein molecules.

  1. Chemical, crystallographic and stable isotopic properties of alunite and jarosite from acid-Hypersaline Australian lakes

    Science.gov (United States)

    Alpers, C.N.; Rye, R.O.; Nordstrom, D.K.; White, L.D.; King, B.-S.

    1992-01-01

    Chemical, crystallographic and isotopic analyses were made on samples containing alunite and jarosite from the sediments of four acid, hypersaline lakes in southeastern and southwestern Australia. The alunite and jarosite are K-rich with relatively low Na contents based on chemical analysis and determination of unit cell dimensions by powder X-ray diffraction. Correcting the chemical analyses of fine-grained mineral concentrates from Lake Tyrrell, Victoria, for the presence of halite, silica and poorly crystalline aluminosilicates, the following formulas indicate best estimates for solid-solution compositions: for alunite, K0.87Na0.04(H3O)0.09(Al 0.92Fe0.08)3(SO4)2(OH) 6 and for jarosite, K0.89Na0.07(H3O)0.04(Fe 0.80Al0.20)3(SO4)2(OH) 6. The ??D-values of alunite are notably larger than those for jarosite from Lake Tyrrell and it appears that the minerals have closely approached hydrogen isotope equilibrium with the acidic regional groundwaters. The ??D results are consistent with a fractionation ???60-70??? between alunite and jarosite observed in other areas. However, interpretation of ??D results is complicated by large variability in fluid ??DH2O from evaporation, mixing and possible ion hydration effects in the brine. ??D-values of water derived from jarosite by step-wise heating tend to be smaller at 250??C, at which temperature hydronium and other non-hydroxyl water is liberated, than at 550??C, where water is derived from the hydroxyl site, but the differences are not sufficiently different to invalidate measurements of total ??D obtained by conventional, single-step heating methods. ??34S-values for alunite and jarosite from the four lakes (+19.7 to +21.2??? CDT) and for aqueous sulfate from Lake Tyrrell (+18.3 to +19.8???) are close to the values for modern evaporites (+21.5 ??0.3???) and seawater (+20??0.5???) and are probably typical of seawater-derived aerosols in arid coastal environments. ??34-S-values slightly smaller than that for seawater may

  2. Spherical TiO2 aggregates with different building units for dye-sensitized solar cells.

    Science.gov (United States)

    Liu, Zhaohui; Su, Xunjia; Hou, Genliang; Bi, Song; Xiao, Zhou; Jia, Haipeng

    2013-09-07

    Tailoring the architectures of spherical TiO2 aggregates is crucial to obtain superior photovoltaic properties and promote their application in dye-sensitized solar cells (DSSCs). Herein, we synthesized spherical TiO2 aggregates using different building units, including nanocrystallites, nanorods, nanosheets, and nanotubes, via a hydrothermal method, and studied the effect of the building units on the performances of DSSCs. The aggregates assembled by uniform nanosheet and nanotube building units were synthesized with the use of spherical TiO2 nanorod aggregates as titanium sources in an alkaline hydrothermal reaction. Compared with TiO2 nanoparticles, the spherical TiO2 aggregates possess higher surface area, more efficient light scattering ability, and better electron transport properties. Among the four types of spherical TiO2 aggregates; the nanorod, nanotube, and nanosheet aggregates demonstrate better electron transport properties than the nanocrystallite aggregates; the nanotube and nanosheet aggregates exhibit more efficient light scattering than the nanocrystallite and nanorod aggregates; and the nanotube aggregates show the highest surface area. Thus the DSSC based on nanotube aggregates exhibited the highest energy conversion efficiency of 7.48%, which is 16.0%, 9.7%, and 19.5% higher than those of the DSSCs based on the nanosheet, nanorod, and nanocrystallite aggregates, respectively.

  3. Unit cell-based computer-aided manufacturing system for tissue engineering.

    Science.gov (United States)

    Kang, Hyun-Wook; Park, Jeong Hun; Kang, Tae-Yun; Seol, Young-Joon; Cho, Dong-Woo

    2012-03-01

    Scaffolds play an important role in the regeneration of artificial tissues or organs. A scaffold is a porous structure with a micro-scale inner architecture in the range of several to several hundreds of micrometers. Therefore, computer-aided construction of scaffolds should provide sophisticated functionality for porous structure design and a tool path generation strategy that can achieve micro-scale architecture. In this study, a new unit cell-based computer-aided manufacturing (CAM) system was developed for the automated design and fabrication of a porous structure with micro-scale inner architecture that can be applied to composite tissue regeneration. The CAM system was developed by first defining a data structure for the computing process of a unit cell representing a single pore structure. Next, an algorithm and software were developed and applied to construct porous structures with a single or multiple pore design using solid freeform fabrication technology and a 3D tooth/spine computer-aided design model. We showed that this system is quite feasible for the design and fabrication of a scaffold for tissue engineering.

  4. Intra-unit-cell nematic charge order in the titanium-oxypnictide family of superconductors

    Science.gov (United States)

    Frandsen, Benjamin A.; Bozin, Emil S.; Hu, Hefei; Zhu, Yimei; Nozaki, Yasumasa; Kageyama, Hiroshi; Uemura, Yasutomo J.; Yin, Wei-Guo; Billinge, Simon J. L.

    2014-12-01

    Understanding the role played by broken-symmetry states such as charge, spin and orbital orders in the mechanism of emergent properties, such as high-temperature superconductivity, is a major current topic in materials research. That the order may be within one unit cell, such as nematic, was only recently considered theoretically, but its observation in the iron-pnictide and doped cuprate superconductors places it at the forefront of current research. Here, we show that the recently discovered BaTi2Sb2O superconductor and its parent compound BaTi2As2O form a symmetry-breaking nematic ground state that can be naturally explained as an intra-unit-cell nematic charge order with d-wave symmetry, pointing to the ubiquity of the phenomenon. These findings, together with the key structural features in these materials being intermediate between the cuprate and iron-pnictide high-temperature superconducting materials, render the titanium oxypnictides an important new material system to understand the nature of nematic order and its relationship to superconductivity.

  5. Fuel cell collaboration in the United States. A report to the Danish Partnership for Hydrogen and Fuel Cells

    Energy Technology Data Exchange (ETDEWEB)

    2011-08-15

    The purpose of this report is to provide members of the Danish Partnership for Hydrogen and Fuel Cells with information regarding collaborative opportunities in the United States. The report is designed to provide an overview of key issues and activities and to provide guidance on strategies for finding U.S. research and commercial partners and gaining access to the U.S. market. Section 1 of this report provides an overview of the key drivers of policy at the federal and state government levels regarding hydrogen and fuel cell technologies and provides a perspective of the U.S. industry and key players. It also suggests three general pathways for accessing U.S. opportunities: enhancing visibility; developing vendor relationships; and establishing a formal presence in the U.S. The next sections summarize focus areas for commercial and research activity that currently are of the greatest interest in the U.S. Section 2 describes major programs within the federal government and national laboratories, and discusses various methods for identifying R and D funding opportunities, with an overview of federal acquisition regulations. Section 3 reviews the efforts of several state governments engaging the fuel cell industry as an economic driver and presents an overview of acquisition at the state level. Section 4 discusses university research and development (R and D) and university-industry partnerships. There are 12 appendices attached to the report. These appendices provide more detailed information regarding the key federal government agencies involved in fuel cells and hydrogen, state-specific policies and activities, national laboratories and universities, and other information regarding the fuel cell and hydrogen industry in the U.S. (Author)

  6. STREAMLINED APPROACH FOR ENVIRONMENTAL RESTORATION PLAN FOR CORRECTIVE ACTION UNIT 116: AREA 25 TEST CELL C FACILITYNEVADA TEST SITE, NEVADA

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2006-07-01

    This Streamlined Approach for Environmental Restoration Plan identifies the activities required for the closure of Corrective Action Unit 116, Area 25 Test Cell C Facility. The Test Cell C Facility is located in Area 25 of the Nevada Test Site approximately 25 miles northwest of Mercury, Nevada.

  7. Impact of the irregular microgeometry of polyurethane foam on the macroscopic acoustic behavior predicted by a unit-cell model.

    Science.gov (United States)

    Doutres, O; Ouisse, M; Atalla, N; Ichchou, M

    2014-10-01

    This paper deals with the prediction of the macroscopic sound absorption behavior of highly porous polyurethane foams using two unit-cell microstructure-based models recently developed by Doutres, Atalla, and Dong [J. Appl. Phys. 110, 064901 (2011); J. Appl. Phys. 113, 054901 (2013)]. In these models, the porous material is idealized as a packing of a tetrakaidecahedra unit-cell representative of the disordered network that constitutes the porous frame. The non-acoustic parameters involved in the classical Johnson-Champoux-Allard model (i.e., porosity, airflow resistivity, tortuosity, etc.) are derived from characteristic properties of the unit-cell and semi-empirical relationships. A global sensitivity analysis is performed on these two models in order to investigate how the variability associated with the measured unit-cell characteristics affects the models outputs. This allows identification of the possible limitations of a unit-cell micro-macro approach due to microstructure irregularity. The sensitivity analysis mainly shows that for moderately and highly reticulated polyurethane foams, the strut length parameter is the key parameter since it greatly impacts three important non-acoustic parameters and causes large uncertainty on the sound absorption coefficient even if its measurement variability is moderate. For foams with a slight inhomogeneity and anisotropy, a micro-macro model associated to cell size measurements should be preferred.

  8. Techno-economic analysis of fuel cell auxiliary power units as alternative to idling

    Science.gov (United States)

    Jain, Semant; Chen, Hsieh-Yeh; Schwank, Johannes

    This paper presents a techno-economic analysis of fuel-cell-based auxiliary power units (APUs), with emphasis on applications in the trucking industry and the military. The APU system is intended to reduce the need for discretionary idling of diesel engines or gas turbines. The analysis considers the options for on-board fuel processing of diesel and compares the two leading fuel cell contenders for automotive APU applications: proton exchange membrane fuel cell and solid oxide fuel cell. As options for on-board diesel reforming, partial oxidation and auto-thermal reforming are considered. Finally, using estimated and projected efficiency data, fuel consumption patterns, capital investment, and operating costs of fuel-cell APUs, an economic evaluation of diesel-based APUs is presented, with emphasis on break-even periods as a function of fuel cost, investment cost, idling time, and idling efficiency. The analysis shows that within the range of parameters studied, there are many conditions where deployment of an SOFC-based APU is economically viable. Our analysis indicates that at an APU system cost of 100 kW -1, the economic break-even period is within 1 year for almost the entire range of conditions. At 500 kW -1 investment cost, a 2-year break-even period is possible except for the lowest end of the fuel consumption range considered. However, if the APU investment cost is 3000 kW -1, break-even would only be possible at the highest fuel consumption scenarios. For Abram tanks, even at typical land delivered fuel costs, a 2-year break-even period is possible for APU investment costs as high as 1100 kW -1.

  9. Algorithm and program for precise determination of unit-cell parameters of single crystal taking into account the sample eccentricity

    Science.gov (United States)

    Dudka, A. P.; Smirnova, E. S.; Verin, I. A.; Bolotina, N. B.

    2017-07-01

    A technique has been developed to refine the unit-cell parameters of single crystals with minimization of the influence of instrumental errors on the result. The corresponding computational procedure HuberUB is added to the software package of Huber-5042 diffractometer with a point detector and closedcycle helium cryostat Displex DE-202. The parameters of unit cell, its orientation, the goniometer zero angles, the sample eccentricity, the distances in the goniometer, and the radiation wavelength were refined by the nonlinear least-squares method, which allows imposition of constraints on the unit-cell parameters, depending on the crystal symmetry. The technique is approved on a LuB12 single crystal. The unit-cell parameters are determined in a temperature range of 20-295 K, with an absolute error not larger than 0.0004 Å (the relative error is of 5 × 10-5). The estimates of the unit-cell parameters obtained by the proposed method are evidenced to be unbiased. Some specific features of the behavior of parameters in the ranges of 120-140 and 20-50 K are revealed, which correlate with the anomalies of the physical properties of the crystal.

  10. Exfoliation of natural van der Waals heterostructures to a single unit cell thickness

    Science.gov (United States)

    Velický, Matěj; Toth, Peter S.; Rakowski, Alexander M.; Rooney, Aidan P.; Kozikov, Aleksey; Woods, Colin R.; Mishchenko, Artem; Fumagalli, Laura; Yin, Jun; Zólyomi, Viktor; Georgiou, Thanasis; Haigh, Sarah J.; Novoselov, Kostya S.; Dryfe, Robert A. W.

    2017-02-01

    Weak interlayer interactions in van der Waals crystals facilitate their mechanical exfoliation to monolayer and few-layer two-dimensional materials, which often exhibit striking physical phenomena absent in their bulk form. Here we utilize mechanical exfoliation to produce a two-dimensional form of a mineral franckeite and show that the phase segregation of chemical species into discrete layers at the sub-nanometre scale facilitates franckeite's layered structure and basal cleavage down to a single unit cell thickness. This behaviour is likely to be common in a wider family of complex minerals and could be exploited for a single-step synthesis of van der Waals heterostructures, as an alternative to artificial stacking of individual two-dimensional crystals. We demonstrate p-type electrical conductivity and remarkable electrochemical properties of the exfoliated crystals, showing promise for a range of applications, and use the density functional theory calculations of franckeite's electronic band structure to rationalize the experimental results.

  11. Prognosis of Allogeneic Haematopoietic Stem Cell Recipients Admitted to the Intensive Care Unit

    DEFF Research Database (Denmark)

    Lindgaard, Sidsel Christy; Nielsen, Jonas; Lindmark, Anders

    2016-01-01

    BACKGROUND: Allogeneic haematopoietic stem cell transplantation (HSCT) is a procedure with inherent complications and intensive care may be necessary. We evaluated the short- and long-term outcomes of the HSCT recipients requiring admission to the intensive care unit (ICU). METHODS: We...... ventilation had a statistically significant effect on in-ICU (p = 0.02), 6-month (p = 0.049) and 1-year (p = 0.014) mortality. Renal replacement therapy also had a statistically significant effect on in-hospital (p = 0.038) and 6-month (p = 0.026) mortality. Short ICU admissions, i.e. ... to the ICU was confirmed in our study. Mechanical ventilation, renal replacement therapy and an ICU admission of ≥10 days were each risk factors for mortality in the first year after ICU admission....

  12. An explicit algorithm for fully flexible unit cell simulation with recursive thermostat chains.

    Science.gov (United States)

    Jung, Kwangsub; Cho, Maenghyo

    2008-10-28

    Through the combination of the recursive multiple thermostat (RMT) Nose-Poincare and Parrinello-Rahman methods, the recursive multiple thermostat chained fully flexible unit cell (RMT-NsigmaT) molecular dynamics method is proposed for isothermal-isobaric simulation. The RMT method is known to have the advantage of achieving the ergodicity that is required for canonical sampling of the harmonic oscillator. Thus, an explicit time integration algorithm is developed for RMT-NsigmaT. We examine the ergodicity for various parameters of RMT-NsigmaT using bulk and thin film structures with different numbers of copper atoms and thicknesses in various environments. Through the numerical simulations, we conclude that the RMT-NsigmaT method is advantageous in the cases of lower temperatures.

  13. A diesel fuel processor for fuel-cell-based auxiliary power unit applications

    Science.gov (United States)

    Samsun, Remzi Can; Krekel, Daniel; Pasel, Joachim; Prawitz, Matthias; Peters, Ralf; Stolten, Detlef

    2017-07-01

    Producing a hydrogen-rich gas from diesel fuel enables the efficient generation of electricity in a fuel-cell-based auxiliary power unit. In recent years, significant progress has been achieved in diesel reforming. One issue encountered is the stable operation of water-gas shift reactors with real reformates. A new fuel processor is developed using a commercial shift catalyst. The system is operated using optimized start-up and shut-down strategies. Experiments with diesel and kerosene fuels show slight performance drops in the shift reactor during continuous operation for 100 h. CO concentrations much lower than the target value are achieved during system operation in auxiliary power unit mode at partial loads of up to 60%. The regeneration leads to full recovery of the shift activity. Finally, a new operation strategy is developed whereby the gas hourly space velocity of the shift stages is re-designed. This strategy is validated using different diesel and kerosene fuels, showing a maximum CO concentration of 1.5% at the fuel processor outlet under extreme conditions, which can be tolerated by a high-temperature PEFC. The proposed operation strategy solves the issue of strong performance drop in the shift reactor and makes this technology available for reducing emissions in the transportation sector.

  14. An introduction to the tools hosted in the Bilbao Crystallographic Server

    Directory of Open Access Journals (Sweden)

    Aroyo M.I.

    2012-03-01

    Full Text Available The programs hosted in the Bilbao Crystallographic Server (http://www.cryst.ehu.es are briefly explained along with worked examples on various cases related to different fields of applications. It is our aim to have this text acting as a primer on the various usage of the crystallographic tools in conjunction with each other due to the modular structure of the server. For this reason, diverse topics such as crystallographic groups and their subgroups, pseudosymmetry, extinction conditions, k-vectors and irreducible representations have been discussed in the context.

  15. 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.

  16. Pulsed neutron spectroscopic imaging for crystallographic texture and microstructure

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Hirotaka, E-mail: hakuryu@eng.hokudai.ac.jp [Graduate School of Engineering, Hokkaido University, Kita-13 Nishi-8, Kita-ku, Sapporo 060-8628 (Japan); Kamiyama, Takashi [Graduate School of Engineering, Hokkaido University, Kita-13 Nishi-8, Kita-ku, Sapporo 060-8628 (Japan); Iwase, Kenji; Ishigaki, Toru [Frontier Research Center for Applied Atomic Sciences, Ibaraki University, Ibaraki 319-1106 (Japan); Kiyanagi, Yoshiaki [Graduate School of Engineering, Hokkaido University, Kita-13 Nishi-8, Kita-ku, Sapporo 060-8628 (Japan)

    2011-09-21

    A time-of-flight (TOF) spectroscopic neutron imaging at a pulsed neutron source is expected to be a new material analysis tool because this method can non-destructively investigate the spatial dependence of the crystallographic and metallographic information in a bulk material. For quantitative evaluation of such information, a spectral analysis code for the transmission data is necessary. Therefore, we have developed a Rietveld-like analysis code, RITS. Furthermore, we have applied the RITS code to evaluation of the position dependence of the crystal orientation anisotropy, the preferred orientation and the crystallite size of a welded {alpha}-iron plate, and we successfully obtained the information on the texture and the microstructure. However, the reliability of the values given by the RITS code has not been evaluated yet in detail. For this reason, we compared the parameters provided by the RITS code with the parameters obtained by the neutron TOF powder diffractometry and its Rietveld analysis. Both the RITS code and the Rietveld analysis software indicated values close to each other, but there were systematic differences on the preferred orientation and the crystallite size.

  17. Crystallographic analysis of amorphization caused by ion irradiation

    CERN Document Server

    Nakagawa, S T; Ono, T; Hada, Y; Betz, G

    2003-01-01

    Ion irradiation often causes amorphization in a crystal. We have presented a new crystallographic analysis that defines a new type of order parameter, which we call pixel mapping (PM). PM can describe algebraically to what extent and how the crystallinity has changed under ion bombardment. In other words, PM describes the long-range-order (LRO) interactions, based on the crystallography. PM can be effectively used, when it is incorporated in a classical molecular dynamics (MD) calculation. In the case of B ions implanted into a Si crystal, we observed crystal to amorphous (CA) transitions under energetic ion bombardment at low temperature. The PM profiling was more effective to reveal the CA transition than other atomistic methods of analyses as radial distribution function g(r) or vacancy mapping N sub v. PM could distinguish between perfect crystalline states, transition states, and random states. Moreover, PM revealed that the lattice reaction was cooperative even in a mesoscopic volume, e.g. in a cube of ...

  18. Crystallographic Orientation of Cuttlebone Shield Determined by Electron Backscatter Diffraction

    Science.gov (United States)

    Cusack, Maggie; Chung, Peter

    2014-01-01

    In common with many cephalopod mollusks, cuttlefish produce an internal biomineral buoyancy device. This cuttlebone is analogous to a surf board in shape and structure, providing rigidity and a means of controlling buoyancy. The cuttlebone is composed of calcium carbonate in the form of aragonite and comprises an upper dorsal shield and a lower lamellar matrix. The lamellar matrix comprises layers of chambers with highly corrugated walls. The dorsal shield comprises bundles of aragonite needles stacked on top of each other. Electron backscatter diffraction analyses of the dorsal shield reveal that the c-axis of aragonite is parallel with the long axis of the needles in the bundles such that any spread in crystallographic orientation is consistent with the spread in orientation of the fibers as they radiate to form the overall structure of the dorsal shield. This arrangement of c-axis coincident with the long axis of the biomineral structure is similar to the arrangement in corals and in contrast to the situation in the molluskan aragonite nacre of brachiopod calcite where the c-axis is perpendicular to the aragonite tablet or calcite fiber, respectively.

  19. Nanocrystalline materials: recent advances in crystallographic characterization techniques.

    Science.gov (United States)

    Ringe, Emilie

    2014-11-01

    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.

  20. 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

    2017-03-14

    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.

  1. Nanocrystalline materials: recent advances in crystallographic characterization techniques

    Science.gov (United States)

    Ringe, Emilie

    2014-01-01

    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. PMID:25485133

  2. Fuel cell system including a unit for electrical isolation of a fuel cell stack from a manifold assembly and method therefor

    Science.gov (United States)

    Kelley; Dana A. , Farooque; Mohammad , Davis; Keith

    2007-10-02

    A fuel cell system with improved electrical isolation having a fuel cell stack with a positive potential end and a negative potential, a manifold for use in coupling gases to and from a face of the fuel cell stack, an electrical isolating assembly for electrically isolating the manifold from the stack, and a unit for adjusting an electrical potential of the manifold such as to impede the flow of electrolyte from the stack across the isolating assembly.

  3. Crystallographic and molecular dynamics analysis of loop motions unmasking the peptidoglycan-binding site in stator protein MotB of flagellar motor.

    Directory of Open Access Journals (Sweden)

    Cyril F Reboul

    Full Text Available BACKGROUND: The C-terminal domain of MotB (MotB-C shows high sequence similarity to outer membrane protein A and related peptidoglycan (PG-binding proteins. It is believed to anchor the power-generating MotA/MotB stator unit of the bacterial flagellar motor to the peptidoglycan layer of the cell wall. We previously reported the first crystal structure of this domain and made a puzzling observation that all conserved residues that are thought to be essential for PG recognition are buried and inaccessible in the crystal structure. In this study, we tested a hypothesis that peptidoglycan binding is preceded by, or accompanied by, some structural reorganization that exposes the key conserved residues. METHODOLOGY/PRINCIPAL FINDINGS: We determined the structure of a new crystalline form (Form B of Helicobacter pylori MotB-C. Comparisons with the existing Form A revealed conformational variations in the petal-like loops around the carbohydrate binding site near one end of the β-sheet. These variations are thought to reflect natural flexibility at this site required for insertion into the peptidoglycan mesh. In order to understand the nature of this flexibility we have performed molecular dynamics simulations of the MotB-C dimer. The results are consistent with the crystallographic data and provide evidence that the three loops move in a concerted fashion, exposing conserved MotB residues that have previously been implicated in binding of the peptide moiety of peptidoglycan. CONCLUSION/SIGNIFICANCE: Our structural analysis provides a new insight into the mechanism by which MotB inserts into the peptidoglycan mesh, thus anchoring the power-generating complex to the cell wall.

  4. Bidirectional relationship of mast cells-neurovascular unit communication in neuroinflammation and its involvement in POCD.

    Science.gov (United States)

    Li, Nana; Zhang, Xiang; Dong, Hongquan; Hu, Youli; Qian, Yanning

    2017-03-30

    Postoperative cognitive dysfunction (POCD) has been hypothesized to be mediated by surgery-induced neuroinflammation, which is also a key element in the pathobiology of neurodegenerative diseases, stroke, and neuropsychiatric disorders. There is extensive communication between the immune system and the central nervous system (CNS). Inflammation resulting from activation of the innate immune system cells in the periphery can impact central nervous system behaviors, such as cognitive performance. Mast cells (MCs), as the"first responders" in the CNS, can initiate, amplify, and prolong other immune and nervous responses upon activation. In addition, MCs and their secreted mediators modulate inflammatory processes in multiple CNS pathologies and can thereby either contribute to neurological damage or confer neuroprotection. Neuroinflammation has been considered to be linked to neurovascular dysfunction in several neurological disorders. This review will provide a brief overview of the bidirectional relationship of MCs-neurovascular unit communication in neuroinflammation and its involvement in POCD, providing a new and unique therapeutic target for the adjuvant treatment of POCD.

  5. Two-Dimensional Simulation of Mass Transfer in Unitized Regenerative Fuel Cells under Operation Mode Switching

    Directory of Open Access Journals (Sweden)

    Lulu Wang

    2016-01-01

    Full Text Available A two-dimensional, single-phase, isothermal, multicomponent, transient model is built to investigate the transport phenomena in unitized regenerative fuel cells (URFCs under the condition of switching from the fuel cell (FC mode to the water electrolysis (WE mode. The model is coupled with an electrochemical reaction. The proton exchange membrane (PEM is selected as the solid electrolyte of the URFC. The work is motivated by the need to elucidate the complex mass transfer and electrochemical process under operation mode switching in order to improve the performance of PEM URFC. A set of governing equations, including conservation of mass, momentum, species, and charge, are considered. These equations are solved by the finite element method. The simulation results indicate the distributions of hydrogen, oxygen, water mass fraction, and electrolyte potential response to the transient phenomena via saltation under operation mode switching. The hydrogen mass fraction gradients are smaller than the oxygen mass fraction gradients. The average mass fractions of the reactants (oxygen and hydrogen and product (water exhibit evident differences between each layer in the steady state of the FC mode. By contrast, the average mass fractions of the reactant (water and products (oxygen and hydrogen exhibit only slight differences between each layer in the steady state of the WE mode. Under either the FC mode or the WE mode, the duration of the transient state is only approximately 0.2 s.

  6. Additively Manufactured Open-Cell Porous Biomaterials Made from Six Different Space-Filling Unit Cells: The Mechanical and Morphological Properties

    Directory of Open Access Journals (Sweden)

    Seyed Mohammad Ahmadi

    2015-04-01

    Full Text Available It is known that the mechanical properties of bone-mimicking porous biomaterials are a function of the morphological properties of the porous structure, including the configuration and size of the repeating unit cell from which they are made. However, the literature on this topic is limited, primarily because of the challenge in fabricating porous biomaterials with arbitrarily complex morphological designs. In the present work, we studied the relationship between relative density (RD of porous Ti6Al4V EFI alloy and five compressive properties of the material, namely elastic gradient or modulus (Es20–70, first maximum stress, plateau stress, yield stress, and energy absorption. Porous structures with different RD and six different unit cell configurations (cubic (C, diamond (D, truncated cube (TC, truncated cuboctahedron (TCO, rhombic dodecahedron (RD, and rhombicuboctahedron (RCO were fabricated using selective laser melting. Each of the compressive properties increased with increase in RD, the relationship being of a power law type. Clear trends were seen in the influence of unit cell configuration and porosity on each of the compressive properties. For example, in terms of Es20–70, the structures may be divided into two groups: those that are stiff (comprising those made using C, TC, TCO, and RCO unit cell and those that are compliant (comprising those made using D and RD unit cell.

  7. Inhibition of Autophagy Enhances Curcumin United light irradiation-induced Oxidative Stress and Tumor Growth Suppression in Human Melanoma Cells

    Science.gov (United States)

    Niu, Tianhui; Tian, Yan; Mei, Zhusong; Guo, Guangjin

    2016-01-01

    Malignant melanoma is the most aggressive form of skin carcinoma, which possesses fast propagating and highly invasive characteristics. Curcumin is a natural phenol compound that has various biological activities, such as anti-proliferative and apoptosis-accelerating impacts on tumor cells. Unfortunately, the therapeutical activities of Cur are severely hindered due to its extremely low bioavailability. In this study, a cooperative therapy of low concentration Cur combined with red united blue light irradiation was performed to inspect the synergistic effects on the apoptosis, proliferation and autophagy in human melanoma A375 cell. The results showed that red united blue light irradiation efficaciously synergized with Cur to trigger oxidative stress-mediated cell death, induce apoptosis and inhibit cell proliferation. Meanwhile, Western blotting revealed that combined disposure induced the formation of autophagosomes. Conversely, inhibition of the autophagy enhanced apoptosis, obstructed cell cycle arrest and induced reversible proliferation arrest to senescence. These findings suggest that Cur combined with red united blue light irradiation could generate photochemo-preventive effects via enhancing apoptosis and triggering autophagy, and pharmacological inhibition of autophagy convert reversible arrested cells to senescence, therefore reducing the possibility that damaged cells might escape programmed death. PMID:27502897

  8. Variations in Reactivity on Different Crystallographic Orientations of Cerium Oxide

    Energy Technology Data Exchange (ETDEWEB)

    Mullins, David R [ORNL; Albrecht, Peter M [ORNL; Calaza, Florencia C [ORNL

    2013-01-01

    Cerium oxide is a principal component in many heterogeneous catalytic processes. One of its key characteristics is the ability to provide or remove oxygen in chemical reactions. The different crystallographic faces of ceria present significantly different surface structures and compositions that may alter the catalytic reactivity. The structure and composition determine the number of coordination vacancies surrounding surface atoms, the availability of adsorption sites, the spacing between adsorption sites and the ability to remove O from the surface. To investigate the role of surface orientation on reactivity, CeO2 films were grown with two different orientations. CeO2(100) films were grown ex situ by pulsed laser deposition on Nb-doped SrTiO3(100). CeO2(111) films were grown in situ by thermal deposition of Ce metal onto Ru(0001) in an oxygen atmosphere. The chemical reactivity was characterized by the adsorption and decomposition of various molecules such as alcohols, aldehydes and organic acids. In general the CeO2(100) surface was found to be more active, i.e. molecules adsorbed more readily and reacted to form new products, especially on a fully oxidized substrate. However the CeO2(100) surface was less selective with a greater propensity to produce CO, CO2 and water as products. The differences in chemical reactivity are discussed in light of possible structural terminations of the two surfaces. Recently nanocubes and nano-octahedra have been synthesized that display CeO2(100) and CeO2(111) faces, respectively. These nanoparticles enable us to correlate reactions on high surface area model catalysts at atmospheric pressure with model single crystal films in a UHV environment.

  9. Calculation of Crystallographic Texture of BCC Steels During Cold Rolling

    Science.gov (United States)

    Das, Arpan

    2017-05-01

    BCC alloys commonly tend to develop strong fibre textures and often represent as isointensity diagrams in φ 1 sections or by fibre diagrams. Alpha fibre in bcc steels is generally characterised by crystallographic axis parallel to the rolling direction. The objective of present research is to correlate carbon content, carbide dispersion, rolling reduction, Euler angles (ϕ) (when φ 1 = 0° and φ 2 = 45° along alpha fibre) and the resulting alpha fibre texture orientation intensity. In the present research, Bayesian neural computation has been employed to correlate these and compare with the existing feed-forward neural network model comprehensively. Excellent match to the measured texture data within the bounding box of texture training data set has been already predicted through the feed-forward neural network model by other researchers. Feed-forward neural network prediction outside the bounds of training texture data showed deviations from the expected values. Currently, Bayesian computation has been similarly applied to confirm that the predictions are reasonable in the context of basic metallurgical principles, and matched better outside the bounds of training texture data set than the reported feed-forward neural network. Bayesian computation puts error bars on predicted values and allows significance of each individual parameters to be estimated. Additionally, it is also possible by Bayesian computation to estimate the isolated influence of particular variable such as carbon concentration, which exactly cannot in practice be varied independently. This shows the ability of the Bayesian neural network to examine the new phenomenon in situations where the data cannot be accessed through experiments.

  10. Study of the crystallographic architecture of corals at the nanoscale by scanning transmission X-ray microscopy and transmission electron microscopy.

    Science.gov (United States)

    Benzerara, Karim; Menguy, Nicolas; Obst, Martin; Stolarski, Jarosław; Mazur, Maciej; Tylisczak, Tolek; Brown, Gordon E; Meibom, Anders

    2011-07-01

    We have investigated the nanotexture and crystallographic orientation of aragonite in a coral skeleton using synchrotron-based scanning transmission X-ray microscopy (STXM) and transmission electron microscopy (TEM). Polarization-dependent STXM imaging at 40-nm spatial resolution was used to obtain an orientation map of the c-axis of aragonite on a focused ion beam milled ultrathin section of a Porites coral. This imaging showed that one of the basic units of coral skeletons, referred to as the center of calcification (COC), consists of a cluster of 100-nm aragonite globules crystallographically aligned over several micrometers with a fan-like distribution and with the properties of single crystals at the mesoscale. The remainder of the skeleton consists of aragonite single-crystal fibers in crystallographic continuity with the nanoglobules comprising the COC. Our observation provides information on the nm-scale processes that led to biomineral formation in this sample. Importantly, the present study illustrates how the methodology described here, which combines HRTEM and polarization-dependent synchrotron-based STXM imaging, offers an interesting new approach for investigating biomineralizing systems at the nm-scale.

  11. Growth Factor Independence-1 (Gfi1) Is Required for Pancreatic Acinar Unit Formation and Centroacinar Cell Differentiation

    DEFF Research Database (Denmark)

    Qu, Xiaoling; Nyeng, Pia; Xiao, Fan

    2015-01-01

    BACKGROUND & AIMS: The genetic specification of the compartmentalized pancreatic acinar/centroacinar unit is poorly understood. Growth factor independence-1 (Gfi1) is a zinc finger transcriptional repressor that regulates hematopoietic stem cell maintenance, pre-T-cell differentiation, formation...... of pancreatic acinar cells as well as the centroacinar cells (CACs) in Gfi1(-/-) mice when compared with wild-type littermates. Pancreatic endocrine differentiation, islet architecture, and function were unaffected. Organ domain patterning and the formation of ductal cells occurred normally during the murine...... of granulocytes, inner ear hair cells, and the development of secretory cell types in the intestine. As GFI1/Gfi1 is expressed in human and rodent pancreas, we characterized the potential function of Gfi1 in mouse pancreatic development. METHODS: Gfi1 knockout mice were analyzed at histological and molecular...

  12. Crystal growth and first crystallographic characterization of mixed uranium(IV)-plutonium(III) oxalates.

    Science.gov (United States)

    Tamain, Christelle; Arab Chapelet, Bénédicte; Rivenet, Murielle; Abraham, Francis; Caraballo, Richard; Grandjean, Stéphane

    2013-05-06

    The mixed-actinide uranium(IV)-plutonium(III) oxalate single crystals (NH4)0.5[Pu(III)0.5U(IV)0.5(C2O4)2·H2O]·nH2O (1) and (NH4)2.7Pu(III)0.7U(IV)1.3(C2O4)5·nH2O (2) have been prepared by the diffusion of different ions through membranes separating compartments of a triple cell. UV-vis, Raman, and thermal ionization mass spectrometry analyses demonstrate the presence of both uranium and plutonium metal cations with conservation of the initial oxidation state, U(IV) and Pu(III), and the formation of mixed-valence, mixed-actinide oxalate compounds. The structure of 1 and an average structure of 2 were determined by single-crystal X-ray diffraction and were solved by direct methods and Fourier difference techniques. Compounds 1 and 2 are the first mixed uranium(IV)-plutonium(III) compounds to be structurally characterized by single-crystal X-ray diffraction. The structure of 1, space group P4/n, a = 8.8558(3) Å, b = 7.8963(2) Å, Z = 2, consists of layers formed by four-membered rings of the two actinide metals occupying the same crystallographic site connected through oxalate ions. The actinide atoms are nine-coordinated by oxygen atoms from four bidentate oxalate ligands and one water molecule, which alternates up and down the layer. The single-charged cations and nonbonded water molecules are disordered in the same crystallographic site. For compound 2, an average structure has been determined in space group P6/mmm with a = 11.158(2) Å and c = 6.400(1) Å. The honeycomb-like framework [Pu(III)0.7U(IV)1.3(C2O4)5](2.7-) results from a three-dimensional arrangement of mixed (U0.65Pu0.35)O10 polyhedra connected by five bis-bidentate μ(2)-oxalate ions in a trigonal-bipyramidal configuration.

  13. 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.

  14. Effects of Dexamethasone on Satellite Cells and Tissue Engineered Skeletal Muscle Units.

    Science.gov (United States)

    Syverud, Brian C; VanDusen, Keith W; Larkin, Lisa M

    2016-03-01

    Tissue engineered skeletal muscle has potential for application as a graft source for repairing soft tissue injuries, a model for testing pharmaceuticals, and a biomechanical actuator system for soft robots. However, engineered muscle to date has not produced forces comparable to native muscle, limiting its potential for repair and for use as an in vitro model for pharmaceutical testing. In this study, we examined the trophic effects of dexamethasone (DEX), a glucocorticoid that stimulates myoblast differentiation and fusion into myotubes, on our tissue engineered three-dimensional skeletal muscle units (SMUs). Using our established SMU fabrication protocol, muscle isolates were cultured with three experimental DEX concentrations (5, 10, and 25 nM) and compared to untreated controls. Following seeding onto a laminin-coated Sylgard substrate, the administration of DEX was initiated on day 0 or day 6 in growth medium or on day 9 after the switch to differentiation medium and was sustained until the completion of SMU fabrication. During this process, total cell proliferation was measured with a BrdU assay, and myogenesis and structural advancement of muscle cells were observed through immunostaining for MyoD, myogenin, desmin, and α-actinin. After SMU formation, isometric tetanic force production was measured to quantify function. The histological and functional assessment of the SMU showed that the administration of 10 nM DEX beginning on either day 0 or day 6 yielded optimal SMUs. These optimized SMUs exhibited formation of advanced sarcomeric structure and significant increases in myotube diameter and myotube fusion index, compared with untreated controls. Additionally, the optimized SMUs matured functionally, as indicated by a fivefold rise in force production. In conclusion, we have demonstrated that the addition of DEX to our process of engineering skeletal muscle tissue improves myogenesis, advances muscle structure, and increases force production in the

  15. Progress in human embryonic stem cell research in the United States between 2001 and 2010.

    Directory of Open Access Journals (Sweden)

    Keyvan Vakili

    Full Text Available On August 9th, 2001, the federal government of the United States announced a policy restricting federal funds available for research on human embryonic stem cell (hESCs out of concern for the "vast ethical mine fields" associated with the creation of embryos for research purposes. Until the policy was repealed on March 9th, 2009, no U.S. federal funds were available for research on hESCs extracted after August 9, 2001, and only limited federal funds were available for research on a subset of hESC lines that had previously been extracted. This paper analyzes how the 2001 U.S. federal funding restrictions influenced the quantity and geography of peer-reviewed journal publications on hESC. The primary finding is that the 2001 policy did not have a significant aggregate effect on hESC research in the U.S. After a brief lag in early 2000s, U.S. hESC research maintained pace with other areas of stem cell and genetic research. The policy had several other consequences. First, it was tied to increased hESC research funding within the U.S. at the state level, leading to concentration of related activities in a relatively small number of states. Second, it stimulated increased collaborative research between US-based scientists and those in countries with flexible policies toward hESC research (including Canada, the U.K., Israel, China, Spain, and South Korea. Third, it encouraged independent hESC research in countries without restrictions.

  16. Highly Efficient and Exceptionally Durable CO2 Photoreduction to Methanol over Freestanding Defective Single-Unit-Cell Bismuth Vanadate Layers.

    Science.gov (United States)

    Gao, Shan; Gu, Bingchuan; Jiao, Xingchen; Sun, Yongfu; Zu, Xiaolong; Yang, Fan; Zhu, Wenguang; Wang, Chengming; Feng, Zimou; Ye, Bangjiao; Xie, Yi

    2017-03-08

    Unearthing an ideal model for disclosing the role of defect sites in solar CO2 reduction remains a great challenge. Here, freestanding gram-scale single-unit-cell o-BiVO4 layers are successfully synthesized for the first time. Positron annihilation spectrometry and X-ray fluorescence unveil their distinct vanadium vacancy concentrations. Density functional calculations reveal that the introduction of vanadium vacancies brings a new defect level and higher hole concentration near Fermi level, resulting in increased photoabsorption and superior electronic conductivity. The higher surface photovoltage intensity of single-unit-cell o-BiVO4 layers with rich vanadium vacancies ensures their higher carriers separation efficiency, further confirmed by the increased carriers lifetime from 74.5 to 143.6 ns revealed by time-resolved fluorescence emission decay spectra. As a result, single-unit-cell o-BiVO4 layers with rich vanadium vacancies exhibit a high methanol formation rate up to 398.3 μmol g(-1) h(-1) and an apparent quantum efficiency of 5.96% at 350 nm, much larger than that of single-unit-cell o-BiVO4 layers with poor vanadium vacancies, and also the former's catalytic activity proceeds without deactivation even after 96 h. This highly efficient and spectrally stable CO2 photoconversion performances hold great promise for practical implementation of solar fuel production.

  17. Investigation of potential fluctuating intra-unit cell magnetic order in cuprates by μ SR

    Science.gov (United States)

    Pal, A.; Akintola, K.; Potma, M.; Ishikado, M.; Eisaki, H.; Hardy, W. N.; Bonn, D. A.; Liang, R.; Sonier, J. E.

    2016-10-01

    We report low temperature muon spin relaxation (μ SR ) measurements of the high-transition-temperature (Tc) cuprate superconductors Bi2 +xSr2 -xCaCu2O8 +δ and YBa2Cu3O6.57 , aimed at detecting the mysterious intra-unit cell (IUC) magnetic order that has been observed by spin-polarized neutron scattering in the pseudogap phase of four different cuprate families. A lack of confirmation by local magnetic probe methods has raised the possibility that the magnetic order fluctuates slowly enough to appear static on the time scale of neutron scattering, but too fast to affect μ SR or nuclear magnetic resonance signals. The IUC magnetic order has been linked to a theoretical model for the cuprates, which predicts a long-range ordered phase of electron-current loop order that terminates at a quantum crictical point (QCP). Our study suggests that lowering the temperature to T ˜25 mK and moving far below the purported QCP does not cause enough of a slowing down of fluctuations for the IUC magnetic order to become detectable on the time scale of μ SR . Our measurements place narrow limits on the fluctuation rate of this unidentified magnetic order.

  18. Results and analysis of saltstone cores taken from saltstone disposal unit cell 2A

    Energy Technology Data Exchange (ETDEWEB)

    Reigel, M. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Hill, K. A. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-03-01

    As part of an ongoing Performance Assessment (PA) Maintenance Plan, Savannah River Remediation (SRR) has developed a sampling and analyses strategy to facilitate the comparison of field-emplaced samples (i.e., saltstone placed and cured in a Saltstone Disposal Unit (SDU)) with samples prepared and cured in the laboratory. The primary objectives of the Sampling and Analyses Plan (SAP) are; (1) to demonstrate a correlation between the measured properties of laboratory-prepared, simulant samples (termed Sample Set 3), and the field-emplaced saltstone samples (termed Sample Set 9), and (2) to validate property values assumed for the Saltstone Disposal Facility (SDF) PA modeling. The analysis and property data for Sample Set 9 (i.e. six core samples extracted from SDU Cell 2A (SDU2A)) are documented in this report, and where applicable, the results are compared to the results for Sample Set 3. Relevant properties to demonstrate the aforementioned objectives include bulk density, porosity, saturated hydraulic conductivity (SHC), and radionuclide leaching behavior.

  19. The modeling of a standalone solid-oxide fuel cell auxiliary power unit

    Science.gov (United States)

    Lu, N.; Li, Q.; Sun, X.; Khaleel, M. A.

    In this research, a Simulink model of a standalone vehicular solid-oxide fuel cell (SOFC) auxiliary power unit (APU) is developed. The SOFC APU model consists of three major components: a controller model; a power electronics system model; and an SOFC plant model, including an SOFC stack module, two heat exchanger modules, and a combustor module. This paper discusses the development of the nonlinear dynamic models for the SOFC stacks, the heat exchangers and the combustors. When coupling with a controller model and a power electronic circuit model, the developed SOFC plant model is able to model the thermal dynamics and the electrochemical dynamics inside the SOFC APU components, as well as the transient responses to the electric loading changes. It has been shown that having such a model for the SOFC APU will help design engineers to adjust design parameters to optimize the performance. The modeling results of the SOFC APU heat-up stage and the output voltage response to a sudden load change are presented in this paper. The fuel flow regulation based on fuel utilization is also briefly discussed.

  20. Fungal spore concentrations in two haematopoietic stem cell transplantation (HSCT) units containing distinct air control systems.

    Science.gov (United States)

    Brun, C P; Miron, D; Silla, L M R; Pasqualotto, A C

    2013-04-01

    Invasive fungal diseases have emerged as important causes of morbidity and mortality in haematological patients. In this study air samples were collected in two haematopoietic stem cell transplantation (HSCT) units, in which distinct air-control systems were in place. In hospital 1 no high-efficiency particulate air (HEPA) filter was available whereas in hospital 2 HSCT rooms were equipped with HEPA filters, with positive air pressure in relation to the corridor. A total of 117 samples from rooms, toilets and corridors were obtained during December 2009 to January 2011, using a six-stage Andersen sampler. In both hospitals, the concentration of potentially pathogenic fungi in the air was reduced in patients' rooms compared to corridors (P < 0·0001). Despite the presence of a HEPA filter in hospital 2, rooms in both hospitals showed similar concentrations of potentially pathogenic fungi (P = 0·714). These findings may be explained by the implementation of additional protective measures in hospital 1, emphasizing the importance of such measures in protected environments.

  1. High-temperature superconductivity in one-unit-cell FeSe films

    Science.gov (United States)

    Wang, Ziqiao; Liu, Chaofei; Liu, Yi; Wang, Jian

    2017-04-01

    Since the dramatic enhancement of the superconducting transition temperature (T c) was reported in a one-unit-cell FeSe film grown on a SrTiO3 substrate (1-UC FeSe/STO) by molecular beam epitaxy (MBE), related research on this system has become a new frontier in condensed matter physics. In this paper, we present a brief review on this rapidly developing field, mainly focusing on the superconducting properties of 1-UC FeSe/STO. Experimental evidence for high-temperature superconductivity in 1-UC FeSe/STO, including direct evidence revealed by transport and diamagnetic measurements, as well as other evidence from scanning tunneling microscopy (STM) and angle-resolved photoemission spectroscopy (ARPES), are overviewed. The potential mechanisms of the enhanced superconductivity are also discussed. There are accumulating arguments to suggest that the strengthened Cooper pairing in 1-UC FeSe/STO originates from the interface effects, specifically the charge transfer and coupling to phonon modes in the TiO2 plane. The study of superconductivity in 1-UC FeSe/STO not only sheds new light on the mechanism of high-temperature superconductors with layered structures, but also provides an insight into the exploration of new superconductors by interface engineering.

  2. Giant repeater F-wave in patients with anterior horn cell disorders. Role of motor unit size.

    Science.gov (United States)

    Ibrahim, I K; el-Abd, M A

    1997-01-01

    Conventional F-wave responses as well as single motor unit F-wave responses together with the volitionally recruited motor unit action potentials (MUAP) were studied in hand and feet muscles of 10 healthy subjects and 32 patients with anterior horn cell disorders. The amplitude of the largest F-wave (Fl) was significantly greater in the affected patients compared with healthy subjects. Giant repeater F-wave responses "up to 4 mV" were recorded in muscles having volitionally recruited giant MUAPs. Although, the group mean percentage of motor unit F-wave responses per stimulation in all tested orthodromic MUAPs was significantly decreased in amyotrophic lateral sclerosis patients, the group mean percentage of motor unit F-wave responses per stimulation in all tested orthodromic MUAPs that gave motor unit F-wave response was significantly increased compared with healthy subjects. The responding orthodromic MUAP gave identical motor unit F-wave response, even for complex polyphasic units. Enhanced monosynaptic (H-) reflex, proximal axon reflex (A-wave), and repetitive muscle response as possible explanations for the giant F-wave responses could be discounted. The electrophysiologic behavior of the giant late responses described here fits well with the criteria of F-waves modulated by newly formed distal (and or proximal) axonal branching.

  3. Energetic, crystallographic and diffusion characteristics of hydrogen isotopes in iron

    Energy Technology Data Exchange (ETDEWEB)

    Sivak, A.B., E-mail: sivak_ab@nrcki.ru [National Research Centre “Kurchatov Institute”, 1, Akademika Kurchatova pl., Moscow 123182 (Russian Federation); National Research Tomsk State University, 36, Lenina pr., Tomsk 634050 (Russian Federation); Sivak, P.A., E-mail: sivak_pa@nrcki.ru [National Research Centre “Kurchatov Institute”, 1, Akademika Kurchatova pl., Moscow 123182 (Russian Federation); Romanov, V.A., E-mail: romanov-ippe@mail.ru [National Research Tomsk State University, 36, Lenina pr., Tomsk 634050 (Russian Federation); A.I. Leypunski Institute of Physics and Power Engineering (IPPE), 1, Bondarenko pl., Obninsk, Kaluga reg. 249033 (Russian Federation); Chernov, V.M., E-mail: vmchernov@bochvar.ru [National Research Tomsk State University, 36, Lenina pr., Tomsk 634050 (Russian Federation); A.A. Bochvar High-technology Research Institute of Inorganic Materials (JSC “VNIINM”), 5-a, Rogova ul., PoB 369, Moscow 123098 (Russian Federation); National Research Nuclear University “MEPhI”, 31, Kashirskoye sh., Moscow 115409 (Russian Federation)

    2015-06-15

    Highlights: • H isotopes properties in Fe were calculated by molecular statics and dynamics methods. • The binding energies of complexes “H atoms – self-defects” were calculated. • Temperature dependencies of H isotopes diffusivities have parabolic form at T > 250 K. • There is a good agreement between MD and experimental data for protium diffusivity. • H isotopes diffusivities are within 10% at 293 K. Isotope effect increases with temperature. - Abstract: Energetic, crystallographic and diffusion characteristics of various interstitial configurations of H atoms and their complexes with self-point defects (SIA – self-interstitial atom, V – vacancy) in bcc iron have been calculated by molecular statics and molecular dynamics using Fe–H interatomic interaction potential developed by Ramasubramaniam et al. (2009) and modified by the authors of the present work and Fe–Fe matrix potential M07 developed by Malerba et al. (2010). The most energetically favorable configuration of an interstitial H atom is tetrahedral configuration. The energy barrier for H atom migration is 0.04 eV. The highest binding energy of all the considered complexes “vacancy – H atom” and “SIA – H atom” is 0.54 and 0.15 eV, respectively. The binding energy of H atom with edge dislocations in slip systems 〈1 1 1〉{1 1 0}, 〈1 1 1〉{1 1 2}, 〈1 0 0〉{1 0 0}, 〈1 0 0〉{1 1 0} is 0.32, 0.30, 0.45, 0.54 eV, respectively. The binding energy of H atom in VH{sub n} complexes (n = 1 … 15) decreases from 0.54 to 0.35 eV with increasing of n from 1 to 6. At n > 6, it decreases to ∼0.1 eV. The temperature dependences of hydrogen isotopes (P, D, T) diffusivities have been calculated for the temperature range 70–1800 K. Arrhenius-type dependencies describe the calculated data at temperatures T < 100 K. At T > 250 K, the temperature dependencies of the diffusivities D{sup P}, D{sup D}, D{sup T} have a parabolic form. The diffusivities of H isotopes are within 10

  4. Crystallographic transformation of limestone during calcination under CO2.

    Science.gov (United States)

    Valverde, Jose Manuel; Medina, Santiago

    2015-09-14

    The calcination reaction of limestone (CaCO3) to yield lime (CaO) is at the heart of many industrial applications as well as natural processes. In the recently emerged calcium-looping technology, CO2 capture is accomplished by the carbonation of CaO in a gas-solid reactor (carbonator). CaO is derived by the calcination of limestone in a calciner reactor under necessarily high CO2 partial pressure and high temperature. In situ X-ray diffraction (XRD) has been employed in this work to gain further insight into the crystallographic transformation that takes place during the calcination of limestone under CO2, at partial pressures (P) close to the equilibrium pressure (Peq) and at high temperature. Calcination under these conditions becomes extremely slow. The in situ XRD analysis presented here suggests the presence of an intermediate metastable CaO* phase stemming from the parent CaCO3 structure. According to the reaction mechanism proposed elsewhere, the exothermicity of the CaO* → CaO transformation and high values of P/Peq inhibit the nucleation of CaO at high temperatures. The wt% of CaO* remains at a relatively high level during slow calcination. Two diverse stages have been identified in the evolution of CaO crystallite size, L. Initially, L increases with CaCO3 conversion, following a logarithmic law. Slow calcination allows the crystallite size to grow up from a few nanometers at nucleation up to around 100 nm near the end of conversion. Otherwise, quick calcination at relatively lower CO2 concentrations limits CaO crystallite growth. Once calcination reaches an advanced state, the presence of CaO* drops to zero and the rate of increase of the CaO crystallite size is significantly hindered. Arguably, the first stage in CaO crystallite growth is driven by aggregation of the metastable CaO* nanocrystals, due to surface attractive forces, whereas the second one is consistent with sintering of the aggregated CaO crystals, and persists with time after full

  5. Additively Manufactured Open-Cell Porous Biomaterials Made from Six Different Space-Filling Unit Cells: The Mechanical and Morphological Properties

    NARCIS (Netherlands)

    Ahmadi, S.M.; Yavari, S.A.; Wauthle, R.; Pouran, B.; Schrooten, J.; Weinans, H.; Zadpoor, A.A.

    2015-01-01

    It is known that the mechanical properties of bone-mimicking porous biomaterials are a function of the morphological properties of the porous structure, including the configuration and size of the repeating unit cell from which they are made. However, the literature on this topic is limited, primari

  6. Identification of succinic semialdehyde reductases from Geobacter: expression,purification, crystallization, preliminary functional, and crystallographic analysis

    Institute of Scientific and Technical Information of China (English)

    Yanfeng Zhang; Xiaoli Gao; Yi Zheng; R. Michae; Garavito

    2011-01-01

    Succinic semialdehyde reductase (SSAR) is an important enzyme involved in γ-aminobutyrate (GABA) metabolism.By converting succinic semialdehyde (SSA) to γ-hydroxybutyrate (GHB),the SSAR facilitates an alternative pathway for GABA degradation.In this study,we identified SSARs from Geobacter sulfurreducens and Geobacter metallireducens (GsSSAR and GmSSAR,respectively).The enzymes were over-expressed in Escherichia coil and purified to near homogeneity.Both GsSSAR and GmSSAR showed the activity of reducing SSA using nicotinamide adenine dinucleotide phosphate as a co-factor.The oligomeric sizes of GsSSAR and GmSSAR,as determined by analytical size exclusion chromatography,suggest that the enzymes presumably exist as tetramers in solution.The recombinant GsSSAR and GmSSAR crystallized in the presence of NADP+,and the resulting crystals diffracted to 1.89 (A) (GsSSAR) and 2.25 (A)(GmSSAR) resolution.The GsSSAR and GmSSAR crystals belong to the space groups P21221 (a =99.61 (A),b =147.49 (A),c =182.47 A) and P1 (a =75.97 (A) b =79.14 (A) c =95.47 (A),α =82.15°,β =88.80°,γ=87.66°),respectively.Preliminary crystallographic data analysis suggests the presence of eight protein monomers in the asymmetric units for both GsSSAR and GmSSAR.

  7. Identification of succinic semialdehyde reductases from Geobacter: expression, purification, crystallization, preliminary functional, and crystallographic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yanfeng; Gao, Xiaoli; Zheng, Yi; Garavito, R. Michael (MSU)

    2012-04-30

    Succinic semialdehyde reductase (SSAR) is an important enzyme involved in {gamma}-aminobutyrate (GABA) metabolism. By converting succinic semialdehyde (SSA) to {gamma}-hydroxybutyrate (GHB), the SSAR facilitates an alternative pathway for GABA degradation. In this study, we identified SSARs from Geobacter sulfurreducens and Geobacter metallireducens (GsSSAR and GmSSAR, respectively). The enzymes were over-expressed in Escherichia coli and purified to near homogeneity. Both GsSSAR and GmSSAR showed the activity of reducing SSA using nicotinamide adenine dinucleotide phosphate as a co-factor. The oligomeric sizes of GsSSAR and GmSSAR, as determined by analytical size exclusion chromatography, suggest that the enzymes presumably exist as tetramers in solution. The recombinant GsSSAR and GmSSAR crystallized in the presence of NADP{sup +}, and the resulting crystals diffracted to 1.89 {angstrom} (GsSSAR) and 2.25 {angstrom} (GmSSAR) resolution. The GsSSAR and GmSSAR crystals belong to the space groups P2{sub 1}22{sub 1} (a = 99.61 {angstrom}, b = 147.49 {angstrom}, c = 182.47 {angstrom}) and P1 (a = 75.97 {angstrom}, b = 79.14 {angstrom}, c = 95.47 {angstrom}, {alpha} = 82.15{sup o}, {beta} = 88.80{sup o}, {gamma} = 87.66{sup o}), respectively. Preliminary crystallographic data analysis suggests the presence of eight protein monomers in the asymmetric units for both GsSSAR and GmSSAR.

  8. Functional analysis of hyperthermophilic endocellulase from Pyrococcus horikoshii by crystallographic snapshots.

    Science.gov (United States)

    Kim, Han-Woo; Ishikawa, Kazuhiko

    2011-07-15

    A hyperthermophilic membrane-related β-1,4-endoglucanase (family 5, cellulase) of the archaeon Pyrococcus horikoshii was found to be capable of hydrolysing cellulose at high temperatures. The hyperthermophilic cellulase has promise for applications in biomass utilization. To clarify its detailed function, we determined the crystal structures of mutants of the enzyme in complex with either the substrate or product ligands. We were able to resolve different kinds of complex structures at 1.65-2.01 Å (1 Å=0.1 nm). The structural analysis of various mutant enzymes yielded a sequence of crystallographic snapshots, which could be used to explain the catalytic process of the enzyme. The substrate position is fixed by the alignment of one cellobiose unit between the two aromatic amino acid residues at subsites +1 and +2. During the enzyme reaction, the glucose structure of cellulose substrates is distorted at subsite -1, and the β-1,4-glucoside bond between glucose moieties is twisted between subsites -1 and +1. Subsite -2 specifically recognizes the glucose residue, but recognition by subsites +1 and +2 is loose during the enzyme reaction. This type of recognition is important for creation of the distorted boat form of the substrate at subsite -1. A rare enzyme-substrate complex was observed within the low-activity mutant Y299F, which suggested the existence of a trapped ligand structure before the formation by covalent bonding of the proposed intermediate structure. Analysis of the enzyme-substrate structure suggested that an incoming water molecule, essential for hydrolysis during the retention process, might be introduced to the cleavage position after the cellobiose product at subsites +1 and +2 was released from the active site.

  9. Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells.

    Science.gov (United States)

    Duan, Yu-Ai; Geng, Yun; Li, Hai-Bin; Jin, Jun-Ling; Wu, Yong; Su, Zhong-Min

    2013-07-15

    To seek for high-performance small molecule donor materials used in heterojunction solar cell, six acceptor-donor-acceptor small molecules based on naphtho[2,3-b:6,7-b']dithiophene (NDT) units with different acceptor units were designed and characterized using density functional theory and time-dependent density functional theory. Their geometries, electronic structures, photophysical, and charge transport properties have been scrutinized comparing with the reported donor material NDT(TDPP)2 (TDPP  =  thiophene-capped diketopyrrolopyrrole). The open circuit voltage (V(oc)), energetic driving force(ΔE(L-L)), and exciton binding energy (E(b)) were also provided to give an elementary understanding on their cell performance. The results reveal that the frontier molecular orbitals of 3-7 match well with the acceptor material PC61 BM, and compounds 3-5 were found to exhibit the comparable performances to 1 and show promising potential in organic solar cells. In particular, comparing with 1, system 7 with naphthobisthiadiazole acceptor unit displays broader absorption spectrum, higher V(oc), lower E(b), and similar carrier mobility. An in-depth insight into the nature of the involved excited states based on transition density matrix and charge density difference indicates that all S1 states are mainly intramolecular charge transfer states with the charge transfer from central NDT unit to bilateral acceptor units, and also imply that the exciton of 7 can be dissociated easily due to its large extent of the charge transfer. In a word, 7 maybe superior to 1 and may act as a promising donor candidate for organic solar cell. Copyright © 2013 Wiley Periodicals, Inc.

  10. A log-likelihood-gain intensity target for crystallographic phasing that accounts for experimental error.

    Science.gov (United States)

    Read, Randy J; McCoy, Airlie J

    2016-03-01

    The crystallographic diffraction experiment measures Bragg intensities; crystallographic electron-density maps and other crystallographic calculations in phasing require structure-factor amplitudes. If data were measured with no errors, the structure-factor amplitudes would be trivially proportional to the square roots of the intensities. When the experimental errors are large, and especially when random errors yield negative net intensities, the conversion of intensities and their error estimates into amplitudes and associated error estimates becomes nontrivial. Although this problem has been addressed intermittently in the history of crystallographic phasing, current approaches to accounting for experimental errors in macromolecular crystallography have numerous significant defects. These have been addressed with the formulation of LLGI, a log-likelihood-gain function in terms of the Bragg intensities and their associated experimental error estimates. LLGI has the correct asymptotic behaviour for data with large experimental error, appropriately downweighting these reflections without introducing bias. LLGI abrogates the need for the conversion of intensity data to amplitudes, which is usually performed with the French and Wilson method [French & Wilson (1978), Acta Cryst. A35, 517-525], wherever likelihood target functions are required. It has general applicability for a wide variety of algorithms in macromolecular crystallography, including scaling, characterizing anisotropy and translational noncrystallographic symmetry, detecting outliers, experimental phasing, molecular replacement and refinement. Because it is impossible to reliably recover the original intensity data from amplitudes, it is suggested that crystallographers should always deposit the intensity data in the Protein Data Bank.

  11. In vitro fertilization and stem cell harvesting from human embryos: the law and practice in the United States.

    Science.gov (United States)

    Hook, C Christopher

    2010-07-01

    The challenges before science and medicine are these: science must explore the natural world as thoroughly as possible, while still honoring, protecting, serving and preserving the subject of its investigations, and the human beings for whom it is a tool; medicine must confront disease and disability as effectively as possible, while also honoring, protecting, and preserving those beings for whom it serves - all of those beings, not just some, or even most, at the potential expense of others. These goals are challenged by embryo-destructive human embryonic stem cell research. The human embryo is a human being as clearly defined by embryology, and as such should be protected by the codes governing human subject research. However, because of the "potential" benefits offered by pluripotent stem cells, coupled with abortion politics and a very poorly regulated infertility industry, United States governmental advisory commissions and the scientific, medical, and political communities have attempted to define away the humanity of the human embryo, with a few notable exceptions. Because infertility treatments in the United States are poorly regulated, there are large numbers of supernumerary embryos in cryopreservation. However, only a tiny portion of these will ever be potentially available for research, and thus are not a realistic source of the cells necessary to provide treatments to the millions who might benefit from proposed stem cell based therapies. Cloning will not be the answer either, given the millions of women who must be exploited to provide sufficient numbers of eggs to generate the cloned cell lines. Moreover, the disposition decisions parents must make for their extra embryos are often agonizing, and not uncommonly change. The use of supernumerary embryos as a source for human embryonic stem cells is unethical, will never be a sufficient source for the medical treatments expected from stem cell research, and is often a source of great distress for the

  12. In vitro fertilization and stem cell harvesting from human embryos: the law and practice in the United States

    Directory of Open Access Journals (Sweden)

    C. Christopher Hook

    2010-07-01

    Full Text Available The challenges before science and medicine are these: science must explore the natural world as thoroughly as possible, while still honoring, protecting, serving and preserving the subject of its investigations, and the human beings for whom it is a tool; medicine must confront disease and disability as effectively as possible, while also honoring, protecting, and preserving those beings for whom it serves – all of those beings, not just some, or even most, at the potential expense of others. These goals are challenged by embryo-destructive human embryonic stem cell research. The human embryo is a human being as clearly defined by embryology, and as such should be protected by the codes governing human subject research. However, because of the “potential” benefits offered by pluripotent stem cells, coupled with abortion politics and a very poorly regulated infertility industry, United States governmental advisory commissions and the scientific, medical, and political communities have attempted to define away the humanity of the human embryo, witha few notable exceptions. Because infertility treatments in the United States are poorly regulated, there are large numbersof supernumerary embryos in cryopreservation. However, only a tiny portion of these will ever be potentially available for research, and thus are not a realistic source of the cells necessary to provide treatments to the millions who might benefit from proposed stem cell based therapies. Cloning willnot be the answer either, given the millions of women who must be exploited to provide sufficient numbers of eggs to generate the cloned cell lines. Moreover, the disposition decisions parents must make for their extra embryos are often agonizing, and not uncommonly change.The use of supernumerary embryos as a source for human embryonic stem cells is unethical, will never be a sufficient source for the medical treatments expected from stem cell research, and is often a source of

  13. Frequency and Risk Factors Associated with Cord Graft Failure after Transplant with Single-Unit Umbilical Cord Cells Supplemented by Haploidentical Cells with Reduced-Intensity Conditioning.

    Science.gov (United States)

    Tsai, Stephanie B; Liu, Hongtao; Shore, Tsiporah; Fan, Yun; Bishop, Michael; Cushing, Melissa M; Gergis, Usama; Godley, Lucy; Kline, Justin; Larson, Richard A; Martinez, Guadalupe; Mayer, Sebastian; Odenike, Olatoyosi; Stock, Wendy; Wickrema, Amittha; van Besien, Koen; Artz, Andrew S

    2016-06-01

    Delayed engraftment and cord graft failure (CGF) are serious complications after unrelated cord blood (UCB) hematopoietic stem cell transplantation (HSCT), particularly when using low-cell-dose UCB units. The haplo-cord HSCT approach allows the use of a lower dose single UCB unit by co-infusion of a CD34(+) selected haploidentical graft, which provides early transient engraftment while awaiting durable UCB engraftment. We describe the frequency, complications, and risk factors of CGF after reduced-intensity conditioning haplo-cord HSCT. Among 107 patients who underwent haplo-cord HSCT, 94 were assessable for CGF, defined as risk of CGF. We conclude that assessing chimerism at day 30 may foretell impending CGF, and avoidance of high haploidentical cell doses may reduce risk of CGF after haplo-cord HSCT. However, long-term survival is possible after CGF because of predominant haploidentical or mixed chimerism and hematopoietic function.

  14. Development of integrated DMFC and PEM fuel cell units. Final report; Udvikling af integrerede DMFC og PEM braendselscelle enheder. Slutrapport

    Energy Technology Data Exchange (ETDEWEB)

    Odgaard, M. (IRD Fuel Cell Technology, Svendborg (DK))

    2007-06-15

    The 36-month long project 'Development of integrated DMFC and PEM fuel cell units' has been completed. The project goal was to develop a completely new MEA concept for integrated PEM and DMFC unit cells with enhanced power density and in this way obtain a price reduction. The integrated unit cell consists of a MEA, a gas diffusion layer with flow fields completed with bipolar plates and seals. The main focus of the present project was to: 1) Develop new catalyst materials fabricated by the use of FSD (flame spray deposition method). 2) Optimisation of the state-of-the-art MEA materials and electrode structure. 3) Implementation of a model to account for the CO poisoning of PEM fuel cells. Results and progress obtained in the project established that the individual unit cell components were able to meet and follow the road map of LT-PEM FC regarding electrode catalyst loading and fulfilled the targets for Year 2006. The project has resulted in some important successes. The highlights are as follows: The project has resulted in some important successes. The highlights are as follows: 1) MEA structure knowledge acquired in the project provide a sound basis for further progress. 2) A novel method for the synthesis of electrode by using flame spray synthesis was explored. 3) Electrochemical and catalytic behaviours of catalysts activity for CH{sub 3}OH explored. 4) Implementation of a sub model to account for the CO poisoning of PEM FC has been developed. 5) Numerical study of the flow distribution in FC manifolds was developed and completed with experimental data. 6) The electrode catalyst loading targets for year 2006 achieved. 7) The DMFC MEA performance has been improved by 35%. 8) Optimisation of the MEAs fabrication process has been successfully developed. 9) A new simple flow field design has been designed. 10) A procedure for integrated seals has been developed (au)

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

    Science.gov (United States)

    Lou, Chang-Sheng; Liu, Tie; Dong, Meng; Wu, Chun; Shao, Jian-Guo; Wang, Qiang

    2017-02-01

    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.

  16. Discovery of Pyrrolopyridine−Pyridone Based Inhibitors of Met Kinase: Synthesis, X-ray Crystallographic Analysis, and Biological Activities

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Kyoung Soon; Zhang, Liping; Schmidt, Robert; Cai, Zhen-Wei; Wei, Donna; Williams, David K.; Lombardo, Louis J.; Trainor, George L.; Xie, Dianlin; Zhang, Yaquan; An, Yongmi; Sack, John S.; Tokarski, John S.; Darienzo, Celia; Kamath, Amrita; Marathe, Punit; Zhang, Yueping; Lippy, Jonathan; Jeyaseelan, Sr., Robert; Wautlet, Barri; Henley, Benjamin; Gullo-Brown, Johnni; Manne, Veeraswamy; Hunt, John T.; Fargnoli, Joseph; Borzilleri, Robert M. (BMS)

    2008-10-02

    Conformationally constrained 2-pyridone analogue 2 is a potent Met kinase inhibitor with an IC50 value of 1.8 nM. Further SAR of the 2-pyridone based inhibitors of Met kinase led to potent 4-pyridone and pyridine N-oxide inhibitors such as 3 and 4. The X-ray crystallographic data of the inhibitor 2 bound to the ATP binding site of Met kinase protein provided insight into the binding modes of these inhibitors, and the SAR of this series of analogues was rationalized. Many of these analogues showed potent antiproliferative activities against the Met dependent GTL-16 gastric carcinoma cell line. Compound 2 also inhibited Flt-3 and VEGFR-2 kinases with IC{sub 50} values of 4 and 27 nM, respectively. It possesses a favorable pharmacokinetic profile in mice and demonstrates significant in vivo antitumor activity in the GTL-16 human gastric carcinoma xenograft model.

  17. THE FEATURES OF CONNEXINS EXPRESSION IN THE CELLS OF NEUROVASCLAR UNIT IN NORMAL CONDITIONS AND HYPOXIA IN VITRO

    Directory of Open Access Journals (Sweden)

    A. V. Morgun

    2014-01-01

    Full Text Available The aim of this research was to assess a role of connexin 43 (Cx43 and associated molecule CD38 in the regulation of cell-cell interactions in the neurovascular unit (NVU in vitro in physiological conditions and in hypoxia.Materials and methods. The study was done using the original neurovascular unit model in vitro. The NVU consisted of three cell types: neurons, astrocytes, and cerebral endothelial cells derived from rats. Hypoxia was induced by incubating cells with sodium iodoacetate for 30 min at37 °C in standard culture conditions.Results. We investigated the role of connexin 43 in the regulation of cell interactions within the NVU in normal and hypoxic injury in vitro. We found that astrocytes were characterized by high levels of expression of Cx43 and low level of CD38 expression, neurons demonstrated high levels of CD38 and low levels of Cx43. In hypoxic conditions, the expression of Cx43 and CD38 in astrocytes markedly increased while CD38 expression in neurons decreased, however no changes were found in endothelial cells. Suppression of Cx43 activity resulted in down-regulation of CD38 in NVU cells, both in physiological conditions and at chemical hypoxia.Conclusion. Thus, the Cx-regulated intercellular NAD+-dependent communication and secretory phenotype of astroglial cells that are the part of the blood-brain barrier is markedly changed in hypoxia.

  18. Tool for Generation of MAC/GMC Representative Unit Cell for CMC/PMC Analysis

    Science.gov (United States)

    Murthy, Pappu L. N.; Pineda, Evan J.

    2016-01-01

    This document describes a recently developed analysis tool that enhances the resident capabilities of the Micromechanics Analysis Code with the Generalized Method of Cells (MAC/GMC) 4.0. This tool is especially useful in analyzing ceramic matrix composites (CMCs), where higher fidelity with improved accuracy of local response is needed. The tool, however, can be used for analyzing polymer matrix composites (PMCs) as well. MAC/GMC 4.0 is a composite material and laminate analysis software developed at NASA Glenn Research Center. The software package has been built around the concept of the generalized method of cells (GMC). The computer code is developed with a user friendly framework, along with a library of local inelastic, damage, and failure models. Further, application of simulated thermomechanical loading, generation of output results, and selection of architectures to represent the composite material have been automated to increase the user friendliness, as well as to make it more robust in terms of input preparation and code execution. Finally, classical lamination theory has been implemented within the software, wherein GMC is used to model the composite material response of each ply. Thus, the full range of GMC composite material capabilities is available for analysis of arbitrary laminate configurations as well. The primary focus of the current effort is to provide a graphical user interface (GUI) capability that generates a number of different user-defined repeating unit cells (RUCs). In addition, the code has provisions for generation of a MAC/GMC-compatible input text file that can be merged with any MAC/GMC input file tailored to analyze composite materials. Although the primary intention was to address the three different constituents and phases that are usually present in CMCs-namely, fibers, matrix, and interphase-it can be easily modified to address two-phase polymer matrix composite (PMC) materials where an interphase is absent. Currently, the

  19. Indium phosphide solar cell research in the United States: Comparison with non-photovoltaic sources

    Science.gov (United States)

    Weinberg, I.; Swartz, C. K.; Hart, R. E., Jr.

    1989-01-01

    Highlights of the InP solar cell research program are presented. Homojunction cells with efficiencies approaching 19 percent are demonstrated, while 17 percent is achieved for ITO/InP cells. The superior radiation resistance of the two latter cell configurations over both Si and GaAs cells has been shown. InP cells aboard the LIPS3 satellite show no degradation after more than a year in orbit. Computed array specific powers are used to compare the performance of an InP solar cell array to solar dynamic and nuclear systems.

  20. Experimental and Theoretical Investigation of Crystallographic Orientation Dependence of Nanoscratching of Single Crystalline Copper

    Science.gov (United States)

    Geng, Yanquan; Zhang, Junjie; Yan, Yongda; Yu, Bowen; Geng, Lin; Sun, Tao

    2015-01-01

    In the present work, we perform experiments and molecular dynamics simulations to elucidate the underlying deformation mechanisms of single crystalline copper under the load-controlled multi-passes nanoscratching using a triangular pyramidal probe. The correlation of microscopic deformation behavior of the material with macroscopically-observed machining results is revealed. Moreover, the influence of crystallographic orientation on the nanoscratching of single crystalline copper is examined. Our simulation results indicate that the plastic deformation of single crystalline Cu under the nanoscratching is exclusively governed by dislocation mechanisms. However, there is no glissile dislocation structure formed due to the probe oscillation under the load-controlled mode. Both experiments and MD simulations demonstrate that the machined surface morphologies in terms of groove depth and surface pile-up exhibit strong crystallographic orientation dependence, because of different geometries of activated slip planes cutting with free surfaces and strain hardening abilities associated with different crystallographic orientations. PMID:26147506

  1. Experimental and Theoretical Investigation of Crystallographic Orientation Dependence of Nanoscratching of Single Crystalline Copper.

    Directory of Open Access Journals (Sweden)

    Yanquan Geng

    Full Text Available In the present work, we perform experiments and molecular dynamics simulations to elucidate the underlying deformation mechanisms of single crystalline copper under the load-controlled multi-passes nanoscratching using a triangular pyramidal probe. The correlation of microscopic deformation behavior of the material with macroscopically-observed machining results is revealed. Moreover, the influence of crystallographic orientation on the nanoscratching of single crystalline copper is examined. Our simulation results indicate that the plastic deformation of single crystalline Cu under the nanoscratching is exclusively governed by dislocation mechanisms. However, there is no glissile dislocation structure formed due to the probe oscillation under the load-controlled mode. Both experiments and MD simulations demonstrate that the machined surface morphologies in terms of groove depth and surface pile-up exhibit strong crystallographic orientation dependence, because of different geometries of activated slip planes cutting with free surfaces and strain hardening abilities associated with different crystallographic orientations.

  2. Evolution of the preferred crystallographic orientation across the thickness of nickel electrodeposits

    DEFF Research Database (Denmark)

    Alimadadi, Hossein; da Silva Fanta, Alice Bastos; Somers, Marcel A. J.;

    Numerous industrial applications of nickel electrodeposits, like for example as microcomponents, essentially depend on their preferred crystallographic orientation. As a function of the electrodeposition conditions, the microstructure can be tailored with respect to the size, shape...... for such advanced investigations. The present work reports on the evolution of the preferred crystallographic orientation on the example of various fiber textured nickel electrodeposits. Tailored electrodeposition provided nickel deposits with different fibre textures being , , and ... and crystallographic orientation of grains. Thorough microstructure characterization, however, is not straightforward, because the microstructure of electrodeposits often changes across the thickness of the deposits and numerous twin orientations even with nano-size dimensions can evolve during growth of the deposits...

  3. Tunable Multifunctional Thermal Metamaterials: Manipulation of Local Heat Flux via Assembly of Unit-Cell Thermal Shifters.

    Science.gov (United States)

    Park, Gwanwoo; Kang, Sunggu; Lee, Howon; Choi, Wonjoon

    2017-01-20

    Thermal metamaterials, designed by transformation thermodynamics are artificial structures that can actively control heat flux at a continuum scale. However, fabrication of them is very challenging because it requires a continuous change of thermal properties in materials, for one specific function. Herein, we introduce tunable thermal metamaterials that use the assembly of unit-cell thermal shifters for a remarkable enhancement in multifunctionality as well as manufacturability. Similar to the digitization of a two-dimensional image, designed thermal metamaterials by transformation thermodynamics are disassembled as unit-cells thermal shifters in tiny areas, representing discretized heat flux lines in local spots. The programmed-reassembly of thermal shifters inspired by LEGO enable the four significant functions of thermal metamaterials-shield, concentrator, diffuser, and rotator-in both simulation and experimental verification using finite element method and fabricated structures made from copper and PDMS. This work paves the way for overcoming the structural and functional limitations of thermal metamaterials.

  4. Surface and Interface Properties of 10–12 Unit Cells Thick Sputter Deposited Epitaxial CeO2 Films

    Directory of Open Access Journals (Sweden)

    L. V. Saraf

    2008-01-01

    Full Text Available Ultrathin and continuous epitaxial films with relaxed lattice strain can potentially maintain more of its bulk physical and chemical properties and are useful as buffer layers. We study surface, interface, and microstructural properties of ultrathin (∼10–12 unit cells thick epitaxial ceria films grown on single crystal YSZ substrates. The out-of -plane and in-plane lattice parameters indicate relaxation in the continuous film due to misfit dislocations seen by high-resolution transmission electron microscopy (HRTEM and substrate roughness of ∼1-2 unit cells, confirmed by atomic force microscopy and HRTEM. A combination of secondary sputtering, lattice mismatch, substrate roughness, and surface reduction creating secondary phase was likely the cause of surface roughness which should be reduced to a minimum level for effective use of it as buffer layers.

  5. Tunable Multifunctional Thermal Metamaterials: Manipulation of Local Heat Flux via Assembly of Unit-Cell Thermal Shifters

    Science.gov (United States)

    Park, Gwanwoo; Kang, Sunggu; Lee, Howon; Choi, Wonjoon

    2017-01-01

    Thermal metamaterials, designed by transformation thermodynamics are artificial structures that can actively control heat flux at a continuum scale. However, fabrication of them is very challenging because it requires a continuous change of thermal properties in materials, for one specific function. Herein, we introduce tunable thermal metamaterials that use the assembly of unit-cell thermal shifters for a remarkable enhancement in multifunctionality as well as manufacturability. Similar to the digitization of a two-dimensional image, designed thermal metamaterials by transformation thermodynamics are disassembled as unit-cells thermal shifters in tiny areas, representing discretized heat flux lines in local spots. The programmed-reassembly of thermal shifters inspired by LEGO enable the four significant functions of thermal metamaterials—shield, concentrator, diffuser, and rotator—in both simulation and experimental verification using finite element method and fabricated structures made from copper and PDMS. This work paves the way for overcoming the structural and functional limitations of thermal metamaterials. PMID:28106156

  6. Compact Circularly Polarized Patch Antenna Using a Composite Right/Left-Handed Transmission Line Unit-Cell

    Directory of Open Access Journals (Sweden)

    L. Geng

    2013-04-01

    Full Text Available A compact circularly polarized (CP patch antenna using a composite right/left-handed (CRLH transmission line (TL unit-cell is proposed. The CRLH TL unit-cell includes a complementary split ring resonator (CSRR for shunt inductance and a gap loaded with a circular-shaped slot for series capacitance. The CSRR can decrease the TM10 mode resonance frequency, thus reducing the electrical size of the proposed antenna. In addition, the asymmetry of the CSRR brings about the TM01 mode, which can be combined with the TM10 mode by changing the slot radius. The combination of these two orthogonal modes with 90° phase shift makes the proposed antenna provide a CP property. The experimental results show that the proposed antenna has a wider axial ratio bandwidth and a smaller electrical size than the reported CP antennas. Moreover, the proposed antenna is designed without impedance transformer, 90° phase shift, dual feed and ground via.

  7. Interfacing of science, medicine and law: The stem cell patent controversy in the United States and the European Union

    Directory of Open Access Journals (Sweden)

    Sonya eDavey

    2015-11-01

    Full Text Available The patent eligibility of stem cells – particularly those derived from human embryos – has long been under debate in both the scientific and legal communities. On the basis of moral grounds, the European Patent Office (EPO has refrained from granting patents for stem cells obtained through the destruction of human embryos. On the contrary, the United States Patent and Trademark Office (USPTO has historically granted patents regarding the isolation and use of human embryonic and other stem cells. To date, these US patents remain valid despite an increasing onslaught of challenges in court. However, recent precedents established in US courts significantly narrow the scope of patent eligibility within biotechnology. This article compares the implications of recent legal changes on stem cell patent eligibility between the EU and US.

  8. Red cell storage age policy for patients with sickle cell disease: A survey of transfusion service directors in the United States.

    Science.gov (United States)

    Karafin, Matthew S; Singavi, Arun K; Irani, Mehraboon S; Puca, Kathleen E; Baumann Kreuziger, Lisa; Simpson, Pippa; Field, Joshua J

    2016-02-01

    In patients with sickle cell disease (SCD), the effects of the red cell storage lesion are not well defined. The objective of this study was to determine the prevalence of transfusion services that limit red cell units by storage age for patients with SCD. We developed a 22 question survey of transfusion service director opinions and their corresponding blood bank policies. Target subjects were systematically identified on the AABB website. Responses were recorded in SurveyMonkey and summarized using standard statistical techniques. Ninety transfusion service directors responded to the survey. Response rate was 22%. Only 23% of respondents had storage age policies in place for patients with SCD, even though 36% of respondents consider older units to be potentially harmful in this patient population. Of those with a policy, a less-than 15 day storage age requirement was most often used (75%), but practices varied, and most respondents (65%) agreed that evidence-based guidelines regarding storage age are needed for patients with SCD. Policies, practices and opinions about the risks of older units for patients with SCD vary. As patients with SCD may have unique susceptibilities to features of the red cell storage lesion, prospective studies in this population are needed to determine best practice.

  9. The Ultrasonic Measurement of Crystallographic Orientation for Imaging Anisotropic Components with 2d Arrays

    Science.gov (United States)

    Lane, C. J. L.; Dunhill, A. K.; Drinkwater, B. W.; Wilcox, P. D.

    2011-06-01

    Single crystal components are used widely in the gas-turbine industry. However, these components are elastically anisotropic which causes difficulties when performing NDE inspections with ultrasound. Recently an ultrasonic algorithm for a 2D array has been corrected to perform the reliable volumetric inspection of single crystals. For the algorithm to be implemented the crystallographic orientation of the components must be known. This paper, therefore, develops and reviews crystallographic orientation methods using 2D ultrasonic arrays. The methods under examination are based on the anisotropic propagation of surface and bulk waves and an image-based orientation method is also considered.

  10. Elasto-Plastic Behavior of High RRR Niobium: Effects of Crystallographic Texture, Microstructure and Hydrogen Concentration

    Energy Technology Data Exchange (ETDEWEB)

    G.R. Myneni; S.R. Agnew

    2002-11-01

    Conventional assessments of the mechanical properties of polycrystalline high RRR niobium via tensile testing have revealed unusually low apparent Young's moduli and yield strength in annealed samples. These observations motivated the current investigation of a variety of possible contributors: crystallographic texture, grain size, and impurity concentration. It is shown that the crystallographic textures of a single lot of niobium are essentially unchanged by post-recrystallization anneals at temperatures up to 800 C. Ultrasonic measurements reveal that the elastic response is not degraded by annealing. Rather, the material's extremely low yield point gives the impression of a low elastic modulus during tensile testing.

  11. A Miniaturized Antenna with Negative Index Metamaterial Based on Modified SRR and CLS Unit Cell for UWB Microwave Imaging Applications

    Directory of Open Access Journals (Sweden)

    Md. Moinul Islam

    2015-01-01

    Full Text Available A miniaturized antenna employing a negative index metamaterial with modified split-ring resonator (SRR and capacitance-loaded strip (CLS unit cells is presented for Ultra wideband (UWB microwave imaging applications. Four left-handed (LH metamaterial (MTM unit cells are located along one axis of the antenna as the radiating element. Each left-handed metamaterial unit cell combines a modified split-ring resonator (SRR with a capacitance-loaded strip (CLS to obtain a design architecture that simultaneously exhibits both negative permittivity and negative permeability, which ensures a stable negative refractive index to improve the antenna performance for microwave imaging. The antenna structure, with dimension of 16 × 21 × 1.6 mm3, is printed on a low dielectric FR4 material with a slotted ground plane and a microstrip feed. The measured reflection coefficient demonstrates that this antenna attains 114.5% bandwidth covering the frequency band of 3.4–12.5 GHz for a voltage standing wave ratio of less than 2 with a maximum gain of 5.16 dBi at 10.15 GHz. There is a stable harmony between the simulated and measured results that indicate improved nearly omni-directional radiation characteristics within the operational frequency band. The stable surface current distribution, negative refractive index characteristic, considerable gain and radiation properties make this proposed negative index metamaterial antenna optimal for UWB microwave imaging applications.

  12. On the Effect of Unit-Cell Parameters in Predicting the Elastic Response of Wood-Plastic Composites

    Directory of Open Access Journals (Sweden)

    Fatemeh Alavi

    2013-01-01

    Full Text Available This paper presents a study on the effect of unit-cell geometrical parameters in predicting elastic properties of a typical wood plastic composite (WPC. The ultimate goal was obtaining the optimal values of representative volume element (RVE parameters to accurately predict the mechanical behavior of the WPC. For each unit cell, defined by a given combination of the above geometrical parameters, finite element simulation in ABAQUS was carried out, and the corresponding stress-strain curve was obtained. A uniaxial test according to ASTM D638-02a type V was performed on the composite specimen. Modulus of elasticity was determined using hyperbolic tangent function, and the results were compared to the sets of finite element analyses. Main effects of RVE parameters and their interactions were demonstrated and discussed, specially regarding the inclusion of two adjacent wood particles within one unit cell of the material. Regression analysis was performed to mathematically model the RVE parameter effects and their interactions over the modulus of elasticity response. The model was finally employed in an optimization analysis to arrive at an optimal set of RVE parameters that minimizes the difference between the predicted and experimental moduli of elasticity.

  13. A Miniaturized Antenna with Negative Index Metamaterial Based on Modified SRR and CLS Unit Cell for UWB Microwave Imaging Applications.

    Science.gov (United States)

    Islam, Md Moinul; Islam, Mohammad Tariqul; Samsuzzaman, Md; Faruque, Mohammad Rashed Iqbal; Misran, Norbahiah; Mansor, Mohd Fais

    2015-01-23

    A miniaturized antenna employing a negative index metamaterial with modified split-ring resonator (SRR) and capacitance-loaded strip (CLS) unit cells is presented for Ultra wideband (UWB) microwave imaging applications. Four left-handed (LH) metamaterial (MTM) unit cells are located along one axis of the antenna as the radiating element. Each left-handed metamaterial unit cell combines a modified split-ring resonator (SRR) with a capacitance-loaded strip (CLS) to obtain a design architecture that simultaneously exhibits both negative permittivity and negative permeability, which ensures a stable negative refractive index to improve the antenna performance for microwave imaging. The antenna structure, with dimension of 16 × 21 × 1.6 mm³, is printed on a low dielectric FR4 material with a slotted ground plane and a microstrip feed. The measured reflection coefficient demonstrates that this antenna attains 114.5% bandwidth covering the frequency band of 3.4-12.5 GHz for a voltage standing wave ratio of less than 2 with a maximum gain of 5.16 dBi at 10.15 GHz. There is a stable harmony between the simulated and measured results that indicate improved nearly omni-directional radiation characteristics within the operational frequency band. The stable surface current distribution, negative refractive index characteristic, considerable gain and radiation properties make this proposed negative index metamaterial antenna optimal for UWB microwave imaging applications.

  14. A Miniaturized Antenna with Negative Index Metamaterial Based on Modified SRR and CLS Unit Cell for UWB Microwave Imaging Applications

    Science.gov (United States)

    Islam, Md. Moinul; Islam, Mohammad Tariqul; Samsuzzaman, Md.; Faruque, Mohammad Rashed Iqbal; Misran, Norbahiah; Mansor, Mohd Fais

    2015-01-01

    A miniaturized antenna employing a negative index metamaterial with modified split-ring resonator (SRR) and capacitance-loaded strip (CLS) unit cells is presented for Ultra wideband (UWB) microwave imaging applications. Four left-handed (LH) metamaterial (MTM) unit cells are located along one axis of the antenna as the radiating element. Each left-handed metamaterial unit cell combines a modified split-ring resonator (SRR) with a capacitance-loaded strip (CLS) to obtain a design architecture that simultaneously exhibits both negative permittivity and negative permeability, which ensures a stable negative refractive index to improve the antenna performance for microwave imaging. The antenna structure, with dimension of 16 × 21 × 1.6 mm3, is printed on a low dielectric FR4 material with a slotted ground plane and a microstrip feed. The measured reflection coefficient demonstrates that this antenna attains 114.5% bandwidth covering the frequency band of 3.4–12.5 GHz for a voltage standing wave ratio of less than 2 with a maximum gain of 5.16 dBi at 10.15 GHz. There is a stable harmony between the simulated and measured results that indicate improved nearly omni-directional radiation characteristics within the operational frequency band. The stable surface current distribution, negative refractive index characteristic, considerable gain and radiation properties make this proposed negative index metamaterial antenna optimal for UWB microwave imaging applications. PMID:28787945

  15. Intra-unit-cell magnetic correlations near optimal doping in YBa2Cu3O6.85.

    Science.gov (United States)

    Mangin-Thro, L; Sidis, Y; Wildes, A; Bourges, P

    2015-07-03

    The pseudo-gap phenomenon in copper oxide superconductors is central to any description of these materials as it prefigures the superconducting state itself. A magnetic intra-unit-cell order was found to occur just at the pseudo-gap temperature in four cuprate high-Tc superconducting families. Here we present polarized neutron-scattering measurements of nearly optimally doped YBa2Cu3O6.85, carried out on two different spectrometers, that reveal several features. The intra-unit-cell order consists of finite-sized planar domains that are very weakly correlated along the c axis. At high temperature, only the out-of-plane magnetic components correlate, indicating a strong Ising anisotropy. An aditional in-plane response develops at low temperature, giving rise to an apparent tilt of the magnetic moment. The discovery of these two regimes puts stringent constraints, which are tightly bound to the pseudo-gap physics, on the intrinsic nature of intra-unit-cell order.

  16. Crystallographic Studies of Cephalosporin Acylase from Pseudomonas sp. Strain 130

    Institute of Scientific and Technical Information of China (English)

    DING Yi(丁怡); JIANG Weihong(姜卫红); ZHANG Shuping(张淑平); MAO Xiang(茅翔); Mark Bartlam; ZHAO Guoping(赵国平); RAO Zihe(饶子和)

    2003-01-01

    The cephalosporin acylases are a group of enzymes that hydrolyze cephalosporin C and/or glutaryl 7-aminocephalosporanic acid to produce 7-aminocephalosporanic acid.The cephalosporin acylase from Pseudomonas sp.strain 130 was crystallized in two different forms suitable for structural studies.A tetragonal crystal form diffracted to 0.24 nm belonged to the space group P41212.There was one αβ heterodimer per asymmetric unit.A second crystal form diffracted to 0.21 nm belonged to the space group P21.There was four αβ heterodimers per asymmetric unit.The tetragonal crystal structure of CA-130 was determined using the multiwavelength anomalous diffraction method and the P21 crystal structure was then determined using the molecular replacement method.

  17. Crystallographic and magnetic properties of R sub 3 Fe sub 2 sub 9 sub - sub x V sub x N sub 4 (R=Y, Ce, Nd, Sm, Gd, Tb, and Dy)

    CERN Document Server

    Han Xiu Feng; Li Qi; Zhang Mao Cai; Zhou Shou Zeng

    1998-01-01

    A systematic investigation of crystallographic and magnetic properties of nitride R sub 3 Fe sub 2 sub 9 sub - sub x V sub x N sub 4 (R = Y, Ce, Nd, Sm, Gd, Tb, and Dy) has been performed. Nitrogenation leads to a relative volume expansion of about 6%. The lattice constants and unit cell volume decrease with increasing rare-earth atomic number from Nd to Dy, reflecting the lanthanide contraction. On average, the Curie temperature increases due to the nitrogenation to about 200 K compared with its parent compound. Generally speaking, nitrogenation also results in a remarkable improvement of the saturation magnetization and anisotropy fields at 4.2 K and room temperature for R sub 3 Fe sub 2 sub 9 sub - sub x V sub x N sub 4 compared with their parent compounds. The transition temperature indicates the spin reorientations of R sub 3 Fe sub 2 sub 9 sub - sub x V sub x N sub 4 for R Nd and Sm are at around 375 and 370 K which are higher than that of R sub 3 Fe sub 2 sub 9 sub - sub x V sub x for R = Nd and Sm 145...

  18. Fuel Cell Backup Power Unit Configuration and Electricity Market Participation: A Feasibility Study

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Zhiwen [National Renewable Energy Lab. (NREL), Golden, CO (United States); Eichman, Josh [National Renewable Energy Lab. (NREL), Golden, CO (United States); Kurtz, Jennifer [National Renewable Energy Lab. (NREL), Golden, CO (United States)

    2017-03-13

    This National Renewable Energy Laboratory industry-inspired Laboratory Directed Research and Development project evaluates the feasibility and economics of using fuel cell backup power systems in cell towers to provide grid services (e.g., balancing, ancillary services, demand response). The work is intended to evaluate the integration of thousands of under-utilized, clean, efficient, and reliable fuel cell systems that are already installed in cell towers for potential grid and ancillary services.

  19. Reaggregation of human, chick, and human embryonic brain cells. Factors influencing the formation of a histiotypic unit.

    Science.gov (United States)

    Lodin, Z; Fleischmannová, V; Hájková, B; Faltin, J; Hartman, J

    1981-01-01

    1. Aggregation of embryo human, mouse, and chick brain cells was studied. The optimum age interval of donors from different species was determined. 2. The significance of different dissociation procedures (mild trypsinisation followed by sieving, trypsinisation + DNA digestion, mechanical dissociation in 1 or 2 steps, and Ca2+ chelation by EGTA) for the rate of aggregation was estimated. A significant reduction of aggregation was observed after one step mechanical dissociation. Nonspecific adhesion of cells on DNA molecules was found only during the first stages of aggregation. 3. The curve of aggregation kinetics follows the curve of floculation kinetics. 90% free cells disappear from the medium after 2 h of aggregation and a large number of microaggregates are formed which condense after 20 to 24 h into compact aggregates. The time course of aggregation was similar for all cells dissociated by different means. Small differences in the rate of aggregation, caused by dissociation procedures, were apparent only during the first stages of aggregation. 4. The histiotypic unit formed by aggregation of human, mouse, and chick embryo brain cells exhibits some common and some specific features. During aggregation a multiple structural reconstruction takes place and a limited number of cells are exchanged or sorted out from aggregates into the medium. 5. The structural organisation of aggregates from differently dissociated cells differs in several aspects. This indicates that membrane surface structures are influenced differently by dissociation and behave differently during distinct stages of aggregation.

  20. Expression, crystallization and preliminary X-ray crystallographic analyses of two N-terminal acetyltransferase-related proteins from Thermoplasma acidophilum

    Energy Technology Data Exchange (ETDEWEB)

    Han, Sang Hee; Ha, Jun Yong; Kim, Kyoung Hoon; Oh, Sung Jin; Kim, Do Jin; Kang, Ji Yong; Yoon, Hye Jin [Department of Chemistry, College of Natural Sciences, Seoul National University, Seoul 151-742 (Korea, Republic of); Kim, Se-Hee; Seo, Ji Hae; Kim, Kyu-Won [NeuroVascular Coordination Research Center, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul 151-742 (Korea, Republic of); Suh, Se Won, E-mail: sewonsuh@snu.ac.kr [Department of Chemistry, College of Natural Sciences, Seoul National University, Seoul 151-742 (Korea, Republic of)

    2006-11-01

    An N-terminal acetyltransferase ARD1 subunit-related protein (Ta0058) and an N-terminal acetyltransferase-related protein (Ta1140) from T. acidophilum were crystallized. X-ray diffraction data were collected to 2.17 and 2.40 Å, respectively. N-terminal acetylation is one of the most common protein modifications in eukaryotes, occurring in approximately 80–90% of cytosolic mammalian proteins and about 50% of yeast proteins. ARD1 (arrest-defective protein 1), together with NAT1 (N-acetyltransferase protein 1) and possibly NAT5, is responsible for the NatA activity in Saccharomyces cerevisiae. In mammals, ARD1 is involved in cell proliferation, neuronal development and cancer. Interestingly, it has been reported that mouse ARD1 (mARD1{sup 225}) mediates ∊-acetylation of hypoxia-inducible factor 1α (HIF-1α) and thereby enhances HIF-1α ubiquitination and degradation. Here, the preliminary X-ray crystallographic analyses of two N-terminal acetyltransferase-related proteins encoded by the Ta0058 and Ta1140 genes of Thermoplasma acidophilum are reported. The Ta0058 protein is related to an N-terminal acetyltransferase complex ARD1 subunit, while Ta1140 is a putative N-terminal acetyltransferase-related protein. Ta0058 shows 26% amino-acid sequence identity to both mARD1{sup 225} and human ARD1{sup 235}.The sequence identity between Ta0058 and Ta1140 is 28%. Ta0058 and Ta1140 were overexpressed in Escherichia coli fused with an N-terminal purification tag. Ta0058 was crystallized at 297 K using a reservoir solution consisting of 0.1 M sodium acetate pH 4.6, 8%(w/v) polyethylene glycol 4000 and 35%(v/v) glycerol. X-ray diffraction data were collected to 2.17 Å. The Ta0058 crystals belong to space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = b = 49.334, c = 70.384 Å, α = β = γ = 90°. The asymmetric unit contains a monomer, giving a calculated crystal volume per protein weight (V{sub M}) of 2.13 Å{sup 3} Da{sup −1} and a solvent content of 42

  1. 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...

  2. Interpretation of quantitative crystallographic texture in copper electrodeposits on amorphous substrates

    DEFF Research Database (Denmark)

    Pantleon, Karen; Jensen, Jens Arne Dahl; Somers, Marcel A. J.

    2004-01-01

    Crystallographic texture and morphology in Cu electrodeposits was studied in relation to the current density and the content of the organic levelling additive 3-mercapto-1-propanesulfonate. The substrate onto which Cu was electrodeposited consisted of amorphous Ni-P in order to allow substrate...

  3. Compressor-expander units for mobile fuel cell systems; Verdichter und Expander fuer mobile Brennstoffzellensysteme

    Energy Technology Data Exchange (ETDEWEB)

    Lang, O. [FEV Motorentechnik GmbH, Aachen (Germany).; Pischinger, S.; Schoenfelder, C.; Steidten, T. [RWTH Aachen (DE). Lehrstuhl fuer Verbrennungskraftmaschinen (VKA)

    2004-08-01

    The air supply of hydrogen-powered fuel cell systems containing PEM fuel cells has a significant impact on their efficiency and mode of operation. Therefore, several mechanical compressors and expanders were examined at the RWTH Aachen. Simulations were then performed to determine the behaviour of the fuel cell system. This article discusses the findings of a project commissioned by the Forschungsvereinigung Verbrennungskraftmaschinen e.V. (FVV). (orig.)

  4. Q Fever Outbreak Among Travelers to Germany Who Received Live Cell Therapy--United States and Canada, 2014.

    Science.gov (United States)

    Robyn, Misha P; Newman, Alexandra P; Amato, Michael; Walawander, Mary; Kothe, Cynthia; Nerone, James D; Pomerantz, Cynthia; Behravesh, Casey Barton; Biggs, Holly M; Dahlgren, F Scott; Pieracci, Emily G; Whitfield, Yvonne; Sider, Doug; Ozaldin, Omar; Berger, Lisa; Buck, Peter A; Downing, Mark; Blog, Debra

    2015-10-02

    During September–November 2014, the New York State Department of Health (NYSDOH) was notified of five New York state residents who had tested seropositive for Coxiella burnetii, the causative agent of Q fever. All five patients had symptoms compatible with Q fever (e.g., fever, fatigue, chills, and headache) and a history of travel to Germany to receive a medical treatment called "live cell therapy" (sometimes called "fresh cell therapy") in May 2014. Live cell therapy is the practice of injecting processed cells from organs or fetuses of nonhuman animals (e.g., sheep) into human recipients. It is advertised to treat a variety of health conditions. This practice is unavailable in the United States; however, persons can travel to foreign locations to receive injections. Local health departments interviewed the patients, and NYSDOH notified CDC and posted a report on CDC’s Epidemic Information Exchange to solicit additional cases. Clinical and exposure information for each patient was reported to the Robert Koch Institute in Germany, which forwarded the information to local health authorities. A Canada resident who also received live cell therapy in May 2014 was diagnosed with Q fever in July 2014. Clinicians should be aware of health risks, such as Q fever and other zoonotic diseases, among patients with a history of receiving treatment with live cell therapy products.

  5. Quasi bound states in the continuum with few unit cells of photonic crystal slab

    DEFF Research Database (Denmark)

    Taghizadeh, Alireza; Chung, Il-Sug

    2017-01-01

    Bound states in the continuum (BICs) in photonic crystal slabs represent the resonances with an infinite quality (Q)-factor, occurring above the light line for an infinitely periodic structure. We show that a set of BICs can turn into quasi-BICs with a very high Q-factor even for two or three unit...

  6. Preliminary X-ray crystallographic analysis of glutathione transferase zeta 1 (GSTZ1a-1a)

    Energy Technology Data Exchange (ETDEWEB)

    Boone, Christopher D.; Zhong, Guo; Smeltz, Marci; James, Margaret O., E-mail: mojames@ufl.edu; McKenna, Robert, E-mail: mojames@ufl.edu

    2014-01-21

    Crystals of glutathione transferase zeta 1 were grown and shown to diffract X-rays to 3.1 Å resolution. They belonged to space group P1, with unit-cell parameters a = 42.0, b = 49.6, c = 54.6 Å, α = 82.9, β = 69.9, γ = 73.4°.

  7. Development of a unit suitable for corrosion monitoring in district heating systems. Experiences with the LOCOR-cell test method

    DEFF Research Database (Denmark)

    Andersen, Asbjørn; Hilbert, Lisbeth Rischel

    2004-01-01

    the purpose, background and gained results of one of the used monitoring techniques, the crevice corrosion measurements obtained by the LOCOR-Cell„§. The crevice corrosion cell was developed by FORCE Technology in a previous district heating project financed by Nordic Industrial Fund (1)(2). Results from...... in 6 pressurised circulating heating systems and in one cooling system. 7 different corrosion monitoring methods have been used to study corrosion rates and types in dependency of water chemistry. This paper describes the design of the by-pass unit including water analysis methods. It also describes...... other used corrosion monitoring methods in the project are described elsewhere (3) and (4). For future district heating corrosion monitoring the by-pass unit can be recommended for permanent installation and the two methods high sensitive ER-technique (Metricorr) and the LOCOR-Cell„§ (FORCE Technology...

  8. Development of a unit suitable for corrosion monitoring in district heating systems. Experiences with the LOCOR-cell test method

    DEFF Research Database (Denmark)

    Andersen, Asbjørn; Hilbert, Lisbeth Rischel

    2004-01-01

    the purpose, background and gained results of one of the used monitoring techniques, the crevice corrosion measurements obtained by the LOCOR-Cell„§. The crevice corrosion cell was developed by FORCE Technology in a previous district heating project financed by Nordic Industrial Fund (1)(2). Results from...... in 6 pressurised circulating heating systems and in one cooling system. 7 different corrosion monitoring methods have been used to study corrosion rates and types in dependency of water chemistry. This paper describes the design of the by-pass unit including water analysis methods. It also describes...... other used corrosion monitoring methods in the project are described elsewhere (3) and (4). For future district heating corrosion monitoring the by-pass unit can be recommended for permanent installation and the two methods high sensitive ER-technique (Metricorr) and the LOCOR-Cell„§ (FORCE Technology...

  9. 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

  10. Heterodimeric barnase-barstar vaccine molecules: influence of one versus two targeting units specific for antigen presenting cells.

    Directory of Open Access Journals (Sweden)

    Heidi Cecilie Larsen Spång

    Full Text Available It is known that targeting of antigen to antigen presenting cells (APC increases immune responses. However, it is unclear if more than one APC-specific targeting unit in the antigenic molecule will increase responses. To address this issue, we have here made heterodimeric vaccine molecules that each express four different fusion subunits. The bacterial ribonuclease barnase and its inhibitor barstar interact with high affinity, and the barnase-barstar complex was therefore used as a dimerization unit. Barnase and barstar were fused N-terminally with single chain fragment variable (scFvs targeting units specific for either MHC class II molecules on APC or the hapten 5-iodo-4-hydroxy-3-nitrophenylacetyl (NIP. C-terminal antigenic fusions were either the fluorescent protein mCherry or scFv(315 derived from myeloma protein M315. The heterodimeric vaccine molecules were formed both in vitro and in vivo. Moreover, the four different fused moieties appeared to fold correctly since they retained their specificity and function. DNA vaccination with MHC class II-targeted vaccine induced higher mCherry-specific IgG1 responses compared to non-targeted control. Since mCherry and MHC class II are in trans in this heterodimer, this suggests that heterodimeric proteins are formed in vivo without prior protein purification. Surprisingly, one targeting moiety was sufficient for the increased IgG1 response, and addition of a second targeting moiety did not increase responses. Similar results were found in in vitro T cell assays; vaccine molecules with one targeting unit were as potent as those with two. In combination with the easy cloning strategy, the heterodimeric barnase-barstar vaccine molecule could provide a flexible platform for development of novel DNA vaccines with increased potency.

  11. In Situ Observation of Cell-to-Dendrite Transition

    Institute of Scientific and Technical Information of China (English)

    PAN Xiu-Hong; HONG Yong; JIN Wei-Qing

    2005-01-01

    @@ The cell-to-dendrite transition of succinonitrile melt suspended on a loop-shaped Pt heater is observed in real time by a differential interference microscope coupled with Schlieren technique. The transition is divided into two parts: a dendrite coalition process and a subsequent dendrite elimination process. Firstly the dendrites from the same cell are united into a single dendrite. Secondly the competitive growth of dendrites from different cells leads to the elimination of dendrites. The two processes can be understood when involving crystallographic orientation. In addition, the tip velocity and primary spacing of a cell/dendrite are also measured. It turns out that the primary spacing has a significant jump, whereas the growth velocity has no abrupt change during the cell-to-dendrite transition.

  12. Inter-relationships between single carbon units' metabolism and resting energy expenditure in weight-losing patients with small cell lung cancer. Effects of methionine supply and chemotherapy

    DEFF Research Database (Denmark)

    Sengeløv, H; Hansen, O P; Simonsen, L;

    1994-01-01

    The one-carbon unit metabolism was investigated in 8 weight-losing patients with small cell carcinoma of the lung (SCLC). At diagnosis, 6 of the 8 patients had elevated formiminoglutamic acid (FIGLU) excretion after a histidine load, suggesting a lack of one-carbon units. In accordance, a signifi...

  13. Quantification of in situ temperature measurements on a PBI-based high temperature PEMFC unit cell

    DEFF Research Database (Denmark)

    Lebæk, Jesper; Ali, Syed Talat; Møller, Per

    2010-01-01

    The temperature is a very important operating parameter for all types of fuel cells. In the present work distributed in situ temperature measurements are presented on a polybenzimidazole based high temperature PEM fuel cell (HT-PEM). A total of 16 T-type thermocouples were embedded on both...... sensors showed minimal influence on cell performance, this difference seen in performance is believed to be caused by different bipolar plate materials. The measurement method is suitable for obtaining detailed data for validation of computational models, moreover the results indicate that the method can...

  14. Logistics and Capability Implications of a Bradley Fighting Vehicle with a Fuel Cell Auxiliary Power Unit

    Science.gov (United States)

    2003-10-13

    Husted, John MacBain Delphi Corporation Heather McKee US Army TACOM Copyright © 2003 SAE International ABSTRACT Modern military ground vehicles are...WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Delphi Corporation,5725 Delphi Drive,Troy,Mi,48098 8. PERFORMING ORGANIZATION... injector hardware change. A single, 28V, 400A permanent-magnet direct current (DC) generator is driven by a power take off (PTO) directly connected to

  15. Evaluation of eicosanoid concentrations in stored units of canine packed red blood cells.

    Science.gov (United States)

    Blake, Rachel R; Lee, Jung Hwa; Ross, Matt K; Archer, Todd M; Wills, Robert W; Mackin, Andrew J; Thomason, John M

    2017-01-15

    OBJECTIVE To evaluate eicosanoid concentrations in freshly prepared canine packed RBCs (PRBCs) and to assess changes in eicosanoid concentrations in PRBC units over time during storage and under transfusion conditions. DESIGN Prospective study. SAMPLE 25 plasma samples from 14 healthy Greyhounds. PROCEDURES Plasma samples were obtained during PRBC preparation (donation samples), and the PRBC units were then stored at 4°C until used for transfusion (≤ 21 days later; n = 17) or mock transfusion if expired (22 to 24 days later; 8). Immediately prior to use, 100 mL of saline (0.9% NaCl) solution was added to each unit and a pretransfusion sample was collected. A posttransfusion sample was collected after transfusion or mock transfusion. Concentrations of arachidonic acid, prostaglandin (PG) F2α, PGE2, PGD2, thromboxane B2, 6-keto-PGF1α, and leukotriene B4 were measured by liquid chromatography-mass spectrometry and analyzed statistically. RESULTS Median arachidonic acid concentration was significantly decreased in posttransfusion samples, compared with the concentration in donation samples. Median PGF2α, 6-keto-PGF1α, and leukotriene B4 concentrations were significantly increased in pretransfusion samples, compared with those in donation samples. Median PGF2α, thromboxane B2, and 6-keto-PGF1α concentrations were significantly increased in posttransfusion samples, compared with those in pretransfusion samples. Duration of PRBC storage had significant associations with pretransfusion and posttransfusion arachidonic acid and thromboxane B2 concentrations. CONCLUSIONS AND CLINICAL RELEVANCE Concentrations of several proinflammatory eicosanoids increased in PRBC units during storage, transfusion, or both. Accumulation of these products could potentially contribute to adverse transfusion reactions, and investigation of the potential association between eicosanoid concentrations in PRBCs and the incidence of transfusion reactions in dogs is warranted.

  16. Trapped-Mode Resonance Regime of Thin Microwave Electromagnetic Arrays with Two Concentric Rings in Unit Cell

    Directory of Open Access Journals (Sweden)

    M. N. Kawakatsu

    2011-01-01

    Full Text Available We present a theoretical study of reflection and transmission characteristics of a microwave planar array on a thin dielectric substrate with unit cell made of two concentric rings. This array possesses high quality factor transmission resonance with polarization insensitivity for normally incident plane wave. This resonance is defined by the trapped-mode regime. We show that for oblique incidence, there are some differences in characteristics of the array and a small change in quality factor of the trapped-mode resonance.

  17. Comparison of fuel-cell and diesel integrated energy systems and a conventional system for a 500-unit apartment

    Science.gov (United States)

    Simons, S. N.; Maag, W. L.

    1978-01-01

    The electrical and thermal energy utilization efficiencies of a 500 unit apartment complex are analyzed and compared for each of three energy supply systems. Two on-site integrated energy systems, one powered by diesel engines and the other by phosphoric-acid fuel cells were compared with a conventional system which uses purchased electricity and on-site boilers for heating. All fuels consumed on-site are clean, synthetic fuels (distillate fuel oil or pipeline quality gas) derived from coal. Purchased electricity was generated from coal at a central station utility. The relative energy consumption and economics of the three systems are analyzed and compared.

  18. Oil and Gas Exploration and Production in the United States Shown as Quarter-Mile Cells

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — A cells polygon feature class was created by the U.S. Geological Survey (USGS) to illustrate the degree of exploration, type of production, and distribution of...

  19. Fuel cell programs in the United States for stationary power applications

    Energy Technology Data Exchange (ETDEWEB)

    Singer, M.

    1996-04-01

    The Department of Energy (DOE), Office of Fossil Energy, is participating with the private sector in sponsoring the development of molten carbonate fuel cell (MCFC) and solid oxide fuel cell (SOFC) technologies for application in the utility, commercial and industrial sectors. Phosphoric acid fuel cell (PAFC) development was sponsored by the Office of Fossil Energy in previous years and is now being commercialized by the private sector. Private sector participants with the Department of Energy include the Electric Power Research Institute (EPRI), the Gas Research institute (GRI), electric and gas utilities, universities, manufacturing companies and their suppliers. through continued government and private sector support, fuel cell systems are emerging power generation technologies which are expected to have significant worldwide impacts. An industry with annual sales of over a billion dollars is envisioned early in the 21st century. PAFC power plants have begun to enter the marketplace and MCFC and SOFC power plants are expected to be ready to enter the marketplace in the late 1990s. In support of the efficient and effective use of our natural resources, the fuel cell program seeks to increase energy efficiency and economic effectiveness of power generation. This is to be accomplished through effectiveness of power generation. This is accomplished through the development and commercialization of cost-effective, efficient and environmentally desirable fuel cell systems which will operate on fossil fuels in multiple and end use sectors.

  20. Temperature-dependent haemolytic propensity of CPDA-1 stored red blood cells vs whole blood - Red cell fragility as donor signature on blood units.

    Science.gov (United States)

    Tzounakas, Vassilis L; Anastasiadi, Alkmini T; Karadimas, Dimitrios G; Zeqo, Redisa A; Georgatzakou, Hara T; Pappa, Olga D; Papatzitze, Olga A; Stamoulis, Konstantinos E; Papassideri, Issidora S; Antonelou, Marianna H; Kriebardis, Anastasios G

    2017-09-01

    To preserve cellular integrity and avoid bacterial growth, storage and transfer of blood and blood products follow strict guidelines in terms of temperature control. We evaluated the impact of ineligible warming of whole blood donations on the quality of blood components. One-hundred and twenty units of whole blood (WB) from eligible blood donors were collected in CPDA-1 and stored at 4±2 °C. During shipment to the blood processing centre, a gradual warming up to 17 °C was recorded within a period of less than eight hours. The warmed units were processed to packed red blood cells (PRBCs) or stored as WB units at 4±2 °C. In-bag haemolysis, osmotic fragility (mean corpuscular fragility, MCF) and bacterial growth were assessed in blood and blood components throughout the storage period. Normal basal and early storage levels of haemolysis were recorded in both PRBC and WB units. Thereafter, PRBCs exhibited higher average in-bag haemolysis and MCF index compared to the WB units throughout the storage. Moreover, 14.3 and 52.4% of the PRBC units exceeded the upper permissible limit of 0.8% haemolysis at the middle (1.220±0.269%) or late (1.754±0.866%) storage period, respectively. MCF index was similar in all PRBCs at the middle of storage but significantly lower in the non-haemolysed compared to the haemolysed units of PRBCs on the last days. The fragility of stored RBCs was proportional to the donor-related values of day 2 samples (r=0.861, punits of PRBCs. Transient, gradient warming of whole blood from 4 to 17 °C led to increased incidence of in-bag haemolysis in PRBC but not in WB units. Haemolysis is a multi-parametric phenotype of stored blood, and MCF is a donor-related and highly dynamic measure that can, in part, predict the storage lesion.

  1. Engineering aspects and hardware verification of a volume producable solid oxide fuel cell stack design for diesel auxiliary power units

    Science.gov (United States)

    Stelter, Michael; Reinert, Andreas; Mai, Björn Erik; Kuznecov, Mihail

    A solid oxide fuel cell (SOFC) stack module is presented that is designed for operation on diesel reformate in an auxiliary power unit (APU). The stack was designed using a top-down approach, based on a specification of an APU system that is installed on board of vehicles. The stack design is planar, modular and scalable with stamped sheet metal interconnectors. It features thin membrane electrode assemblies (MEAs), such as electrolyte supported cells (ESC) and operates at elevated temperatures around 800 °C. The stack has a low pressure drop in both the anode and the cathode to facilitate a simple system layout. An overview of the technical targets met so far is given. A stack power density of 0.2 kW l -1 has been demonstrated in a fully integrated, thermally self-sustaining APU prototype running with diesel and without an external water supply.

  2. Characterization of immune cells and cytokine localization in the rat utero-placental unit mid- to late gestation.

    Science.gov (United States)

    Tessier, Daniel R; Raha, Sandeep; Holloway, Alison C; Yockell-Lelièvre, Julien; Tayade, Chandrakant; Gruslin, Andrée

    2015-08-01

    The success of pregnancy is dependent on the precise regulation of the immune response within the utero-placental environment. Rats are beginning to be widely used as a model for human immune-related pregnancy complications. However, our knowledge of immune cells and cytokine localization in the rat utero-placental tissue is limited. The current study aimed to localize the immune cell populations, including uterine natural killer (uNK) cells, neutrophils, and macrophages within the rat utero-placental unit at two crucial gestational ages, gestational days 15.5 and 18.5. In addition, we characterized the distribution of the cytokines TNFα, IFNγ, and IL-10 in the utero-placental regions at both the above-mentioned gestational ages. Our study has demonstrated co-localization TNFα and IFNγ with uNK cells in perivascular regions of the rat mesometrial triangle at both gestational ages. Neutrophils and IL-10-positive cells were localized at the maternal-fetal interface and in the spiral artery lumen of the rat mesometrial triangle at both gestational ages. TNFα and IL-10 demonstrated a temporal change in the localization from GD15.5 to GD18.5, which coincides with the leading edge of trophoblast invasion into the mesometrial triangle. The current study furthers our knowledge of the localization of uterine immune cells and relevant cytokines, and provides a base from which to research the function of these immune cells and cytokines during rat pregnancy as a model to study human immune-related pregnancy complications.

  3. Preliminary X-ray crystallographic study of cyanase from Escherichia coli.

    Science.gov (United States)

    Kim, K H; Honzatko, R B; Little, R M; Anderson, P M

    1987-11-01

    Cyanase, an oligomeric enzyme of Escherichia coli that catalyzes the decomposition of cyanate to ammonia and bicarbonate, crystallizes in the space group P1 with unit cell parameters a = 85.96 A, b = 83.17 A, c = 83.28 A, alpha = 110.29 degrees, beta = 118.29 degrees and gamma = 72.40 degrees. Crystals diffract to a resolution of at least 2.5 A. The crystal data, in conjunction with a subunit molecular weight of 17,008, suggest that two oligomers are in the asymmetric unit of the crystal and that eight subunits comprise a single oligomer.

  4. Sporulation Phosporelay Proteins And Their Complexes: Crystallographic Characterization

    Energy Technology Data Exchange (ETDEWEB)

    Varughese, K.I.; Zhao, H.; Veldore, V.H.; Zapf, J.

    2009-06-04

    Bacteria use two-component systems to adapt to changes in environmental conditions. In response to deteriorating conditions of growth, certain types of bacteria form spores instead of proceeding with cell division. The formation of spores is controlled by an expanded version of two-component systems called the phosphorelay. The phosphorelay comprises a primary kinase that receives the signal/stimulus and undergoes autophosphorylation, followed by two intermediate messengers that regulate the flow of the phosphoryl group to the ultimate response regulator/transcription factor. Sporulation is initiated when the level of phosphorylation of the transcription factor reaches a critical point. This chapter describes efforts to understand the mechanism of initiation of sporulation at the molecular level using X-ray crystallography as a tool. Structural analyses of individual members, as well as their complexes, provide insight into the mechanism of phosphoryl transfer and the origin of specificity in signal transduction.

  5. Global reorganisation of cis-regulatory units upon lineage commitment of human embryonic stem cells.

    Science.gov (United States)

    Freire-Pritchett, Paula; Schoenfelder, Stefan; Várnai, Csilla; Wingett, Steven W; Cairns, Jonathan; Collier, Amanda J; García-Vílchez, Raquel; Furlan-Magaril, Mayra; Osborne, Cameron S; Fraser, Peter; Rugg-Gunn, Peter J; Spivakov, Mikhail

    2017-03-23

    Long-range cis-regulatory elements such as enhancers coordinate cell-specific transcriptional programmes by engaging in DNA looping interactions with target promoters. Deciphering the interplay between the promoter connectivity and activity of cis-regulatory elements during lineage commitment is crucial for understanding developmental transcriptional control. Here, we use Promoter Capture Hi-C to generate a high-resolution atlas of chromosomal interactions involving ~22,000 gene promoters in human pluripotent and lineage-committed cells, identifying putative target genes for known and predicted enhancer elements. We reveal extensive dynamics of cis-regulatory contacts upon lineage commitment, including the acquisition and loss of promoter interactions. This spatial rewiring occurs preferentially with predicted changes in the activity of cis-regulatory elements and is associated with changes in target gene expression. Our results provide a global and integrated view of promoter interactome dynamics during lineage commitment of human pluripotent cells.

  6. A Micromechanical Unit Cell Model of 2 × 2 Twill Woven Fabric Textile Composite for Multi Scale Analysis

    Science.gov (United States)

    Dixit, A.; Mali, H. S.; Misra, R. K.

    2014-04-01

    Woven fabric based composite materials are being considered for potential structural applications in automotive and aircraft industries due to their better out of plane strength, stiffness and toughness properties than ordinary composite laminates. This paper presents the micromechanical unit cell model of 2 × 2 twill woven fabric textile composite for the estimation of in-plane elastic properties. Modelling of unit cell and its analysis for this new model is developed by using open source coded tool TexGen and finite element software, ABAQUS® respectively. The predicted values are in good agreement with the experimental results reported in literature. To ascertain the effectiveness of the developed model parametric studies have also been conducted on the predicted elastic properties in order to investigate the effects of various geometric parameters such as yarn spacing, fabric thickness, yarn width and fibre volume fraction. The scope of altering weave pattern and yarn characteristics is facilitated in this developed model. Further this model can be implemented for the multi-scale micro/macro-mechanical analysis for the calculation of strength and stiffness of laminates structure made of 2 × 2 twill composite.

  7. A review of high-temperature polymer electrolyte membrane fuel-cell (HT-PEMFC)-based auxiliary power units for diesel-powered road vehicles

    Science.gov (United States)

    Liu, Yongfeng; Lehnert, Werner; Janßen, Holger; Samsun, Remzi Can; Stolten, Detlef

    2016-04-01

    This paper presents an extensive review of research on the development of auxiliary power units with enhanced reformate tolerance for high temperature polymer electrolyte membrane fuel cells (HT-PEMFCs). Developments in diesel reforming for fuel cells as auxiliary power units (APUs), single fuel cells and stacks and systems are outlined in detail and key findings are presented. Summaries of HT-PEMFC APU applications and start-up times for HT-PEMFC systems are then given. A summary of cooling HT-PEMFC stacks using a classic schematic diagram of a 24-cell HT-PEMFC stack, with a cooling plate for every third cell, is also presented as part of a stack analysis. Finally, a summary of CO tolerances for fuel cells is given, along with the effects of different CO volume fractions on polarization curves, the fraction of CO coverage, hydrogen coverage, anode overpotential and cell potential.

  8. Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry.

    Science.gov (United States)

    Mörschel, Philipp; Schmidt, Martin U

    2015-01-01

    A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12-15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM and MM shells were calculated separately as single-point energies; after adding both energy contributions, the crystal structure (including the lattice parameters) was optimized accordingly. The space-group symmetry was maintained throughout. Crystal structures with more than one molecule per asymmetric unit, e.g. structures with Z' = 2, hydrates and solvates, have been optimized as well. Test calculations with different quantum-mechanical methods on nine small organic molecules revealed that the density functional theory methods with dispersion correction using the B97-D functional with 6-31G* basis set in combination with the DREIDING force field reproduced the experimental crystal structures with good accuracy. Subsequently the c-QM/MM method was applied to nine compounds from the CCDC blind tests resulting in good energy rankings and excellent geometric accuracies.

  9. The relation between microstructure and crystallographic orientation in rolled copper and brass

    DEFF Research Database (Denmark)

    Christoffersen, H.; Leffers, Torben

    2002-01-01

    The relation between microstructure and crystallographic orientation is investigated in rolled copper and brass. For the two main types of microstructure in copper (the high wall density and the low wall density structure) there is a certain relation: theorientations corresponding to a specific...... type tend to cluster in certain regions of orientation space. However, the clustering is not very pronounced (there is a lot of overlap), and it cannot be related to any model. There is also a certain grain-sizeeffect: the average grain with high wall density structure is larger than the average grain...... with low wall density structure. For a third type of microstructure (to be described) there is a very clear relation to the crystallographic orientation. For brassthe distinction is between grains with and grains without deformation twins. There is a clear trend for the grains with twins to cluster...

  10. The X-ray system of crystallographic programs for any computer having a PIDGIN FORTRAN compiler

    Science.gov (United States)

    Stewart, J. M.; Kruger, G. J.; Ammon, H. L.; Dickinson, C.; Hall, S. R.

    1972-01-01

    A manual is presented for the use of a library of crystallographic programs. This library, called the X-ray system, is designed to carry out the calculations required to solve the structure of crystals by diffraction techniques. It has been implemented at the University of Maryland on the Univac 1108. It has, however, been developed and run on a variety of machines under various operating systems. It is considered to be an essentially machine independent library of applications programs. The report includes definition of crystallographic computing terms, program descriptions, with some text to show their application to specific crystal problems, detailed card input descriptions, mass storage file structure and some example run streams.

  11. Crystallographic dependence of CO activation on cobalt catalysts: HCP versus FCC.

    Science.gov (United States)

    Liu, Jin-Xun; Su, Hai-Yan; Sun, Da-Peng; Zhang, Bing-Yan; Li, Wei-Xue

    2013-11-06

    Identifying the structure sensitivity of catalysts in reactions, such as Fischer-Tropsch synthesis from CO and H2 over cobalt catalysts, is an important yet challenging issue in heterogeneous catalysis. Based on a first-principles kinetic study, we find for the first time that CO activation on hexagonal close-packed (HCP) Co not only has much higher intrinsic activity than that of face centered-cubic (FCC) Co but also prefers a different reaction route, i.e., direct dissociation with HCP Co but H-assisted dissociation on the FCC Co. The origin is identified from the formation of various denser yet favorable active sites on HCP Co not available for FCC Co, due to their distinct crystallographic structure and morphology. The great dependence of the activity on the crystallographic structure and morphology of the catalysts revealed here may open a new avenue for better, stable catalysts with maximum mass-specific reactivity.

  12. Novel Kac-Moody-type affine extensions of non-crystallographic Coxeter groups

    CERN Document Server

    Dechant, Pierre-Philippe; Twarock, Reidun

    2011-01-01

    Motivated by recent results in mathematical virology, we present novel asymmetric Z[tau]-integer-valued affine extensions of the non-crystallographic Coxeter groups H_2, H_3 and H_4 derived in a Kac-Moody-type formalism. In particular, we show that the affine reflection planes which extend the Coxeter group H_3 generate (twist) translations along 2-, 3- and 5-fold axes of icosahedral symmetry and classify these translations in terms of Fibonacci recursion relations, thus providing a framework to explain results of Keef et al and Wardman at the group level. Finally, we extend this classification to the case of the non-crystallographic Coxeter groups H_2 and H_4. These results should have applications in physics (quasicrystals), biology (viruses) and chemistry (fullerenes).

  13. 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 s...... taken at tilted positions, can be transformed to the real macroscopic orientation of the planar structures with estimated error of about +/- 2 degrees. (C) 1998 Elsevier Science B.V. All rights reserved....... 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...

  14. Preferred crystallographic orientation in the ice I ← II transformation and the flow of ice II

    Science.gov (United States)

    Bennett, K.; Wenk, H.-R.; Durham, W.B.; Stern, L.A.; Kirby, S.H.

    1997-01-01

    The preferred crystallographic orientation developed during the ice I ← II transformation and during the plastic flow of ice II was measured in polycrystalline deuterium oxide (D2O) specimens using low-temperature neutron diffraction. Samples partially transformed from ice I to II under a non-hydrostatic stress developed a preferred crystallographic orientation in the ice II. Samples of pure ice II transformed from ice I under a hydrostatic stress and then when compressed axially, developed a strong preferred orientation of compression axes parallel to (1010). A match to the observed preferred orientation using the viscoplastic self-consistent theory was obtained only when (1010) [0001] was taken as the predominant slip system in ice II.

  15. Mineralogical, crystallographic and morphological characteristics of natural kaolins from the Ivory Coast (West Africa)

    Science.gov (United States)

    Sei, J.; Morato, F.; Kra, G.; Staunton, S.; Quiquampoix, H.; Jumas, J. C.; Olivier-Fourcade, J.

    2006-10-01

    Thirteen clay samples from four deposits in the Ivory Coast (West Africa) were studied using X-ray diffraction, thermogravimetric analysis and chemical analysis. Mineralogical, crystallographic and morphological characteristics of these samples are given. Kaolinite is the principal mineral but other minerals are present in small quantities: illite, quartz, anatase and iron oxides (oxides and oxyhydroxides). The crystallographic, morphological and surface characteristics are influenced by the presence of these impurities. In particular, the presence of iron oxides was associated with reduced structural ordering and thermal stability of kaolinite and increased specific surface area. These clays could be used in the ceramics industry to make tiles and bricks, and also in agronomy as supports for chemical fertilizers or for environmental protection by immobilising potentially toxic waste products.

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

    Science.gov (United States)

    Xu, Chaoling; Zhang, Yubin; Lin, Fengxiang; Wu, Guilin; Liu, Qing; Juul Jensen, Dorte

    2016-12-01

    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 at different indentations within one original grain are analyzed and it is found that the orientation distribution of the nuclei is far from random. It is suggested that it relates to the orientations present near the indentation tips which in turn depend on the orientation of the selected grain in which they form. Finally, possible nucleation mechanisms are briefly discussed.

  17. Expression, purification and preliminary crystallographic characterization of FlhF from Bacillus subtilis

    Energy Technology Data Exchange (ETDEWEB)

    Bange, Gert; Petzold, Georg; Wild, Klemens; Sinning, Irmgard, E-mail: irmi.sinning@bzh.uni-heidelberg.de [Heidelberg University Biochemistry Centre (BZH), INF 328, 69120 Heidelberg (Germany)

    2007-05-01

    Preliminary crystallographic data are reported for the third SRP GTPase FlhF from Bacillus subtilis. The Gram-positive bacterium Bacillus subtilis contains three proteins belonging to the signal recognition particle (SRP) type GTPase family. The well characterized signal sequence-binding protein SRP54 and the SRP receptor protein FtsY are universally conserved components of the SRP system of protein transport. The third member, FlhF, has been implicated in the placement and assembly of polar flagella. This article describes the overexpression and preliminary X-ray crystallographic analysis of an FlhF fragment that corresponds to the well characterized GTPase domains in SRP54 and FtsY. Three crystal forms are reported with either GDP or GMPPNP and diffract to a resolution of about 3 Å.

  18. Crystallographic orientation and induced potential effects in photoelectron emission from metal surfaces by ultrashort laser pulses

    CERN Document Server

    Rubiano, C A Rios; Mitnik, D M; Silkin, V M; Gravielle, M S

    2016-01-01

    The influence of the crystallographic orientation of a typical metal surface, like aluminum, on electron emission spectra produced by grazing incidence of ultrashort laser pulses is investigated by using the band-structure-based-Volkov (BSB-V) approximation. The present version of the BSB-V approach includes not only a realistic description of the surface interaction, accounting for band structure effects, but also effects due to the induced potential that originates from the collective response of valence-band electrons to the external electromagnetic field. The model is applied to evaluate differential electron emission probabilities from the valence band of Al(100) and Al(111). For both crystallographic orientations, the contribution of partially occupied surface electronic states and the influence of the induced potential are separately analyzed as a function of the laser carrier frequency. We found that the induced potential strongly affects photoelectron emission distributions, opening a window to scrut...

  19. Crystallographic similarity between the lath martensite and lower bainite in medium-carbon alloy steels

    Institute of Scientific and Technical Information of China (English)

    LIU Jiangwen; LUO Chengping; WU Dongxiao

    2005-01-01

    Progress in the crystallography of lath martensitic and lower bainitic transformations is briefly reviewed, followed by a presentation of the experimentally measured crystallographic characteristics of both lath martensite and lower bainite formed in mediumcarbon steels containing Si, Mn and Mo. It is found that the bainite plates relate to each other by a relative rotation of 54.7°or 60°about the normal to their common close-packed planes {110} b, which ensures a pseudo- {112}b twin relationship between two adjacent plates,and that all bainite variants formed in a single packet keep a unique G-T orientation relationship with the austenite matrix. These two types of OR of lower bainite are similar to that of the lath martensite, respectively. Furthermore, the measured habit planes of both the lower bainite and lath martensite are all {335} f type, which can verify the crystallographic similarity between the lath martensite and lower bainite.

  20. 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.

  1. Crystallographic orientation-dependent pattern replication in direct imprint of aluminum nanostructures

    OpenAIRE

    2015-01-01

    In the present work, we perform molecular dynamics simulations corroborated by experimental validations to elucidate the underlying deformation mechanisms of single-crystalline aluminum under direct imprint using a rigid silicon master. We investigate the influence of crystallographic orientation on the microscopic deformation behavior of the substrate materials and its correlation with the macroscopic pattern replications. Furthermore, the surface mechanical properties of the patterned struc...

  2. Experimental and Theoretical Investigation of Crystallographic Orientation Dependence of Nanoscratching of Single Crystalline Copper

    OpenAIRE

    2015-01-01

    In the present work, we perform experiments and molecular dynamics simulations to elucidate the underlying deformation mechanisms of single crystalline copper under the load-controlled multi-passes nanoscratching using a triangular pyramidal probe. The correlation of microscopic deformation behavior of the material with macroscopically-observed machining results is revealed. Moreover, the influence of crystallographic orientation on the nanoscratching of single crystalline copper is examined....

  3. Crystallographic mechanism of inverse twinning in ordered β′-CuZn alloy

    Institute of Scientific and Technical Information of China (English)

    毛卫民

    2000-01-01

    The basic process of mechanical twinning in β’-CuZn phase, as an example of B2 structured metals, has been analyzed under the rolling stresses. The behavior of inverse twinning in B2 structured metals is discussed in terms of mechanics and crystallographic stability. It is shown that the inverse twinning could remain the B2 structure, and the resulting strains will have the lowest resistance during the rolling deformation of the polycrystalline.

  4. Crystallographic mechanism of inverse twinning in ordered β'-CuZn alloy

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The basic process of mechanical twinning in β'-CuZn phase, as an example of B2 structured metals, has been analyzed under the rolling stresses. The behavior of inverse twinning in B2 structured metals is discussed in terms of mechanics and crystallographic stability. It is shown that the inverse twinning could remain the B2 structure, and the resulting strains will have the lowest resistance during the rolling deformation of the polycrystalline.

  5. Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes

    Science.gov (United States)

    Steiner, Roberto A.; Tucker, Julie A.

    2017-01-01

    A short introduction is provided to the concept of restraints in macromolecular crystallographic refinement. A typical ligand restraint-generation process is then described, covering types of input, the methodology and the mechanics behind the software in general terms, how this has evolved over recent years and what to look for in the output. Finally, the currently available restraint-generation software is compared, concluding with some thoughts for the future. PMID:28177305

  6. Affine extensions of non-crystallographic Coxeter groups induced by projection

    Science.gov (United States)

    Dechant, Pierre-Philippe; BÅ`hm, Céline; Twarock, Reidun

    2013-09-01

    In this paper, we show that affine extensions of non-crystallographic Coxeter groups can be derived via Coxeter-Dynkin diagram foldings and projections of affine extended versions of the root systems E8, D6, and A4. We show that the induced affine extensions of the non-crystallographic groups H4, H3, and H2 correspond to a distinguished subset of those considered in [P.-P. Dechant, C. Bœhm, and R. Twarock, J. Phys. A: Math. Theor. 45, 285202 (2012)]. This class of extensions was motivated by physical applications in icosahedral systems in biology (viruses), physics (quasicrystals), and chemistry (fullerenes). By connecting these here to extensions of E8, D6, and A4, we place them into the broader context of crystallographic lattices such as E8, suggesting their potential for applications in high energy physics, integrable systems, and modular form theory. By inverting the projection, we make the case for admitting different number fields in the Cartan matrix, which could open up enticing possibilities in hyperbolic geometry and rational conformal field theory.

  7. Rapid Creation of Three-Dimensional, Tactile Models from Crystallographic Data

    Directory of Open Access Journals (Sweden)

    Nathan B. Fisher

    2016-01-01

    Full Text Available A method for the conversion of crystallographic information framework (CIF files to stereo lithographic data files suitable for printing on three-dimensional printers is presented. Crystallographic information framework or CIF files are capable of being manipulated in virtual space by a variety of computer programs, but their visual representations are limited to the two-dimensional surface of the computer screen. Tactile molecular models that demonstrate critical ideas, such as symmetry elements, play a critical role in enabling new students to fully visualize crystallographic concepts. In the past five years, major developments in three-dimensional printing has lowered the cost and complexity of these systems to a level where three-dimensional molecular models may be easily created provided that the data exists in a suitable format. Herein a method is described for the conversion of CIF file data using existing free software that allows for the rapid creation of inexpensive molecular models. This approach has numerous potential applications in basic research, education, visualization, and crystallography.

  8. Electrochemical characterization of a polybenzimidazole-based high temperature proton exchange membrane unit cell

    DEFF Research Database (Denmark)

    Jespersen, Jesper Lebæk; Schaltz, Erik; Kær, Søren Knudsen

    2009-01-01

    Equivalent Circuit (EC) modeling key parameters, such as the membrane resistance, charge transfer resistance and gas transfer resistance are identified, however the physical interpretation of the parameters derived from EC's are doubtful as discussed in this paper. The EC model proposed, which is a modified...... Randles circuit, provides a reasonably good fit at all the conditions tested. The measurements reveal that the cell temperature is an important parameter, which influences the cell performance significantly, especially the charge transfer resistance proved to be very temperature dependent. The transport...... of oxygen to the Oxygen Reduction Reaction (ORR) likewise has a substantial effect on the impedance spectra, results showed that the gas transfer resistance has an exponential-like dependency on the air stoichiometry. Based on the present results and results found in recent publications it is still...

  9. Application of multivariate analysis toward biotech processes: case study of a cell-culture unit operation.

    Science.gov (United States)

    Kirdar, Alime Ozlem; Conner, Jeremy S; Baclaski, Jeffrey; Rathore, Anurag S

    2007-01-01

    This paper examines the feasibility of using multivariate data analysis (MVDA) for supporting some of the key activities that are required for successful manufacturing of biopharmaceutical products. These activities include scale-up, process comparability, process characterization, and fault diagnosis. Multivariate data analysis and modeling were performed using representative data from small-scale (2 L) and large-scale (2000 L) batches of a cell-culture process. Several input parameters (pCO2, pO2, glucose, pH, lactate, ammonium ions) and output parameters (purity, viable cell density, viability, osmolality) were evaluated in this analysis. Score plots, loadings plots, and VIP plots were utilized for assessing scale-up and comparability of the cell-culture process. Batch control charts were found to be useful for fault diagnosis during routine manufacturing. Finally, observations made from reviewing VIP plots were found to be in agreement with conclusions from process characterization studies demonstrating the effectiveness of MVDA as a tool for extracting process knowledge.

  10. Space Station Biological Research Project (SSBRP) Cell Culture Unit (CCU) and incubator for International Space Station (ISS) cell culture experiments.

    Science.gov (United States)

    Vandendriesche, Donald; Parrish, Joseph; Kirven-Brooks, Melissa; Fahlen, Thomas; Larenas, Patricia; Havens, Cindy; Nakamura, Gail; Sun, Liping; Krebs, Chris; de Luis, Javier; Vunjak-Novakovic, Gordana; Searby, Nancy D

    2004-03-01

    The CCU and Incubator are habitats under development by SSBRP for gravitational biology research on ISS. They will accommodate multiple specimen types and reside in either Habitat Holding Racks, or the Centrifuge Rotor, which provides selectable gravity levels of up to 2 g. The CCU can support multiple Cell Specimen Chambers, CSCs (18, 9 or 6 CSCs; 3, 10 or 30 mL in volume, respectively). CSCs are temperature controlled from 4-39 degrees C, with heat shock to 45 degrees C. CCU provides automated nutrient supply, magnetic stirring, pH/O2 monitoring, gas supply, specimen lighting, and video microscopy. Sixty sample containers holding up to 2 mL each, stored at 4-39 degrees C, are available for automated cell sampling, subculture, and injection of additives and fixatives. CSCs, sample containers, and fresh/spent media bags are crew-replaceable for long-term experiments. The Incubator provides a 4-45 degrees C controlled environment for life science experiments or storage of experimental reagents. Specimen containers and experiment unique equipment are experimenter-provided. The Specimen Chamber exchanges air with ISS cabin and has 18.8 liters of usable volume that can accommodate six trays and the following instrumentation: five relocatable thermometers, two 60 W power outlets, four analog ports, and one each relative humidity sensor, video port, ethernet port and digital input/output port.

  11. Crystallographic groups and topology in Escher. (Spanish:Grupos cristalográficos y topología en Escher).

    OpenAIRE

    Montesinos Amilibia, José María

    2010-01-01

    In the late 19th century Fedorov, Schoenflies, and Barlow classified the seventeen wallpaper groups (two-dimensional crystallographic groups, five of them direct movements and twelve of them inverse movements) and the 320 three-dimensional crystallographic groups. In order to get the lists of groups, they all used the same geometric strategy: to combine all possible movements and study them case by case. Later on, Zassenhaus developed a purely algebraic algorithm which allowed him to u...

  12. Increasing the repeating units of ethylene glycol-based dimethacrylates directed toward reduced oxidative stress and co-stimulatory factors expression in human monocytic cells.

    Science.gov (United States)

    Tamura, Atsushi; Fukumoto, Izumi; Yui, Nobuhiko; Matsumura, Mitsuaki; Miura, Hiroyuki

    2015-03-01

    The ethylene glycol-based dimethacrylates are commonly used in biomaterials and dental restorative materials as a cross-linking agent. In this study, toxic effect of triethylene glycol dimethacrylate (TEGDMA) and poly(ethylene glycol) dimethacrylates (PEG-DMAs) with various ethylene glycol repeating units was investigated in terms of cytotoxicity, oxidative stress, and the expression of co-stimulatory factors in human leukemia cell line (THP-1 cells) to verify the effect of ethylene glycol repeating units. Note that the 1-octanol/water partition coefficient of PEG-based dimethacrylates decreased with increasing the ethylene glycol repeating units, indicating that the hydrophilicity of PEG-DMAs increased with ethylene glycol repeating units. The toxic effect of PEG-DMAs such as cytotoxicity, oxidative stress, and the expression of CD86 in treated THP-1 cells are reduced with increasing the ethylene glycol repeating units in PEG-DMAs. However, the expression of CD54 in treated THP-1 cells was not influenced with the ethylene glycol repeating units and the maximal expression level of CD54 was observed at the concentration range of 2-4 mM for all samples. Accordingly, hydrophilic character of PEG-DMAs with long ethylene glycol chains definitely alleviates the some toxic aspect of PEG-based DMAs. This finding would provide important insight into the design of new biomaterials and dental materials with superior biocompatibility. © 2014 Wiley Periodicals, Inc.

  13. Synthesis of a new conjugated polymer composed of pyrene and bithiophene units for organic solar cells.

    Science.gov (United States)

    Lee, Sun-Young; Jung, Choong-Hwa; Kang, Jun; Kim, Hee-Joon; Shin, Won Suk; Yoon, Sung Cheol; Moon, Sang-Jin; Lee, Changjin; Hwang, Do-Hoon

    2011-05-01

    An alternating conjugated copolymer composed of pyrene and bithiophene units, poly(DHBT-alt-PYR) has been synthesized. The synthesized polymer was found to exhibit good solution processibility and thermal stability, losing less than 5% of their weight on heating to approximately 370 degrees C. The synthesized polymer showed its maximum absorption and peak PL emission at 401 and 548 nm, respectively. The optical band gap energy of the polymer was determined by absorption onset to be 2.64 eV. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the polymer was determined to be -5.48 and -2.84 eV by cyclic voltametry (CV) and the optical band gap. The polymer photovoltaic devices were fabricated with a typical sandwich structure of ITO/PEDOT:PSS/active layer/LiF/Al using poly(DHBT-alt-PYR) as an electron donor and C60-PCBM or C70-PCBM as electron acceptors. The open circuit voltage, short circuit current and fill factor of the device using C70-PCBM as an acceptor were 0.75 V, 3.80 mA/cm2 and 0.28, respectively, and the maximum power conversion efficiency of the device was 0.80%.

  14. 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)

  15. Synthesis and properties of two novel copolymers based on squaraine and fluorene units for solar cell materials

    Institute of Scientific and Technical Information of China (English)

    Zheng Wang; Wei Zhang; Feng Tao; Kai Ge Meng; Long Yi Xi; Ying Li; Qing Jiang

    2011-01-01

    Two novel copolymers based on squaraine and fluorine units have been synthesized through palladium catalyzed Suzuki coupling reaction and Sonogashira coupling reaction, respectively. The structures and properties of the two copolymers were characterized by FT-IR, NMR, UV-vis absorbance (Abs), gel permeation chromatography (GPC), thermal gravimetric analysis (TGA), differential scanning calorimetry (DSC) and cyclic voltammetry (CV). The solution absorption spectrums of P1 and P2 show two distinct absorption bands, one locates at 300-500 nm and the other at 600-800 nm. The absorption spectrums of P1 and P2 in films are broadened obviously and the spectral responses are extended up to 900 nm. Thermal gravimetric analysis demonstrates that the polymers are stable. Cyclic voltammetry experiment shows that the band gaps of the copolymers are 1.65 eV and 1.67 eV, respectively, suggesting their potential for applications as solar cells materials.

  16. Laser Molecular Beam Epitaxy Growth of BaTiO3 in Seven Thousands of Unit-Cell Layers

    Institute of Scientific and Technical Information of China (English)

    HUANG Yan-Hong; YANG Guo-Zhen; HE Meng; ZHAO Kun; TIAN Huan-Fang; L(U) Hui-Bin; JIN Kui-Juan; CHEN Zheng-Hao; ZHOU Yue-Liang; LI Jian-Qi

    2005-01-01

    @@ BaTiO3 thin films in seven thousands of unit-cell layers have been successfully fabricated on SrTiO3 (001)substrates by laser molecular beam epitaxy. The fine streak pattern and the undamping intensity oscillation of reflection high-energy electron diffraction indicate that the BaTiO3 film was layer-by-layer epitaxial growth. The measurements of scanning electron microscopy and atomic force microscopy show that surfaces of the BaTiO3thin film are atomically smooth. The measurements of x-ray diffraction and transmission electron microscopy,as well as selected-area electron diffraction revealthat the BaTiO3 thin film is a c-oriented epitaxial crystalline structure.

  17. Efficient particle-in-cell simulation of auroral plasma phenomena using a CUDA enabled graphics processing unit

    Science.gov (United States)

    Sewell, Stephen

    This thesis introduces a software framework that effectively utilizes low-cost commercially available Graphic Processing Units (GPUs) to simulate complex scientific plasma phenomena that are modeled using the Particle-In-Cell (PIC) paradigm. The software framework that was developed conforms to the Compute Unified Device Architecture (CUDA), a standard for general purpose graphic processing that was introduced by NVIDIA Corporation. This framework has been verified for correctness and applied to advance the state of understanding of the electromagnetic aspects of the development of the Aurora Borealis and Aurora Australis. For each phase of the PIC methodology, this research has identified one or more methods to exploit the problem's natural parallelism and effectively map it for execution on the graphic processing unit and its host processor. The sources of overhead that can reduce the effectiveness of parallelization for each of these methods have also been identified. One of the novel aspects of this research was the utilization of particle sorting during the grid interpolation phase. The final representation resulted in simulations that executed about 38 times faster than simulations that were run on a single-core general-purpose processing system. The scalability of this framework to larger problem sizes and future generation systems has also been investigated.

  18. Conceptual design and selection of a biodiesel fuel processor for a vehicle fuel cell auxiliary power unit

    Science.gov (United States)

    Specchia, S.; Tillemans, F. W. A.; van den Oosterkamp, P. F.; Saracco, G.

    Within the European project BIOFEAT (biodiesel fuel processor for a fuel cell auxiliary power unit for a vehicle), a complete modular 10 kW e biodiesel fuel processor capable of feeding a PEMFC will be developed, built and tested to generate electricity for a vehicle auxiliary power unit (APU). Tail pipe emissions reduction, increased use of renewable fuels, increase of hydrogen-fuel economy and efficient supply of present and future APU for road vehicles are the main project goals. Biodiesel is the chosen feedstock because it is a completely natural and thus renewable fuel. Three fuel processing options were taken into account at a conceptual design level and compared for hydrogen production: (i) autothermal reformer (ATR) with high and low temperature shift (HTS/LTS) reactors; (ii) autothermal reformer (ATR) with a single medium temperature shift (MTS) reactor; (iii) thermal cracker (TC) with high and low temperature shift (HTS/LTS) reactors. Based on a number of simulations (with the AspenPlus® software), the best operating conditions were determined (steam-to-carbon and O 2/C ratios, operating temperatures and pressures) for each process alternative. The selection of the preferential fuel processing option was consequently carried out, based on a number of criteria (efficiency, complexity, compactness, safety, controllability, emissions, etc.); the ATR with both HTS and LTS reactors shows the most promising results, with a net electrical efficiency of 29% (LHV).

  19. Successful implementation of a packed red blood cell and fresh frozen plasma transfusion protocol in the surgical intensive care unit.

    Directory of Open Access Journals (Sweden)

    Benjamin E Szpila

    Full Text Available Blood product transfusions are associated with increased morbidity and mortality. The purpose of this study was to determine if implementation of a restrictive protocol for packed red blood cell (PRBC and fresh frozen plasma (FFP transfusion safely reduces blood product utilization and costs in a surgical intensive care unit (SICU.We performed a retrospective, historical control analysis comparing before (PRE and after (POST implementation of a restrictive PRBC/FFP transfusion protocol for SICU patients. Univariate analysis was utilized to compare patient demographics and blood product transfusion totals between the PRE and POST cohorts. Multivariate logistic regression models were developed to determine if implementation of the restrictive transfusion protocol is an independent predictor of adverse outcomes after controlling for age, illness severity, and total blood products received.829 total patients were included in the analysis (PRE, n=372; POST, n=457. Despite higher mean age (56 vs. 52 years, p=0.01 and APACHE II scores (12.5 vs. 11.2, p=0.006, mean units transfused per patient were lower for both packed red blood cells (0.7 vs. 1.2, p=0.03 and fresh frozen plasma (0.3 vs. 1.2, p=0.007 in the POST compared to the PRE cohort, respectively. There was no difference in inpatient mortality between the PRE and POST cohorts (7.5% vs. 9.2%, p=0.39. There was a decreased risk of urinary tract infections (OR 0.47, 95%CI 0.28-0.80 in the POST cohort after controlling for age, illness severity and amount of blood products transfused.Implementation of a restrictive transfusion protocol can effectively reduce blood product utilization in critically ill surgical patients with no increase in morbidity or mortality.

  20. Enhanced Performance of Polymer Solar Cells Comprising Diketopyrrolopyrrole-Based Regular Terpolymer Bearing Two Different π-Extended Donor Units.

    Science.gov (United States)

    Ko, Eun Yi; Park, Gi Eun; Lee, Dae Hee; Um, Hyun Ah; Shin, Jicheol; Cho, Min Ju; Choi, Dong Hoon

    2015-12-30

    New regular and random diketopyrrolopyrrole (DPP)-based terpolymers (i.e., Reg-PBDPPT and Ran-PBDPPT, respectively) bearing DPP as an electron deficient unit and 2,2'-bithiophene and (E)-1,2-di(thiophen-2-yl)ethene as electron donating units were designed and synthesized, and their performance in photovoltaic cells was investigated precisely. The absorption properties and highest occupied molecular orbital (HOMO) of Reg-PBDPPT were found to be different from those of Ran-PBDPPT. The results of grazing incidence X-ray diffraction experiments revealed that Ran-PBDPPT typically had a predominantly edge-on chain orientation on the substrate, whereas Reg-PBDPPT showed mixed chain orientation both in pristine and thermally annealed films. Although Reg-PBDPPT exhibited a lower degree of edge-on chain orientation on the substrate, the corresponding TFTs showed a high hole mobility of 0.42-0.96 cm(2) V(-1) s(-1) and maintained a high current on/off ratio (>10(6)). A polymer solar cell (PSC) composed of Reg-PBDPPT and PC71BM exhibited power conversion efficiencies (PCE) of 5.24-5.45%, which were higher than those of the Ran-PBDPPT-based PSCs. The enhanced efficiency was supported by an increase in the short circuit current, which is strongly related to the unique internal crystalline morphology and pronounced nanophase segregation behavior in the blend films. These results obviously manifested that this synthetic strategy for regular conjugated terpolymers could be employed to control morphological properties to obtain high-performance PSCs.

  1. Novel Organic Sensitizers Containing 2,6-Difunctionalized Anthracene Unit for Dye Sensitized Solar Cells

    Directory of Open Access Journals (Sweden)

    Jiann T. Lin

    2012-08-01

    Full Text Available A series of new organic dyes comprising different amines as electron donors, 2-(6-substituted-anthracen-2-yl-thiophene as the π-conjugated bridge, and cyanoacrylic acid group as an electron acceptor and anchoring group, have been synthesized. There exists charge transfer transition from arylamine and anthracene to the acceptor in these compounds, as evidenced from the photophysical measurements and the computational results. Under one sun (AM 1.5 illumination, dye-sensitized solar cells (DSSCs using these dyes as the sensitizers exhibited efficiencies ranging from 1.62% to 2.88%, surpassing that using 9,10-difunctionalized anthracene-based sensitizer.

  2. Online estimation of internal stack temperatures in solid oxide fuel cell power generating units

    Science.gov (United States)

    Dolenc, B.; Vrečko, D.; Juričić, Ɖ.; Pohjoranta, A.; Pianese, C.

    2016-12-01

    Thermal stress is one of the main factors affecting the degradation rate of solid oxide fuel cell (SOFC) stacks. In order to mitigate the possibility of fatal thermal stress, stack temperatures and the corresponding thermal gradients need to be continuously controlled during operation. Due to the fact that in future commercial applications the use of temperature sensors embedded within the stack is impractical, the use of estimators appears to be a viable option. In this paper we present an efficient and consistent approach to data-driven design of the estimator for maximum and minimum stack temperatures intended (i) to be of high precision, (ii) to be simple to implement on conventional platforms like programmable logic controllers, and (iii) to maintain reliability in spite of degradation processes. By careful application of subspace identification, supported by physical arguments, we derive a simple estimator structure capable of producing estimates with 3% error irrespective of the evolving stack degradation. The degradation drift is handled without any explicit modelling. The approach is experimentally validated on a 10 kW SOFC system.

  3. Selective laser melting: a unit cell approach for the manufacture of porous, titanium, bone in-growth constructs, suitable for orthopedic applications. II. Randomized structures.

    Science.gov (United States)

    Mullen, Lewis; Stamp, Robin C; Fox, Peter; Jones, Eric; Ngo, Chau; Sutcliffe, Christopher J

    2010-01-01

    In this study, the unit cell approach, which has previously been demonstrated as a method of manufacturing porous components suitable for use as orthopedic implants, has been further developed to include randomized structures. These random structures may aid the bone in-growth process because of their similarity in appearance to trabecular bone and are shown to carry legacy properties that can be related back to the original unit cell on which they are ultimately based. In addition to this, it has been shown that randomization improves the mechanical properties of regular unit cell structures, resulting in anticipated improvements to both implant functionality and longevity. The study also evaluates the effect that a post process sinter cycle has on the components, outlines the improved mechanical properties that are attainable, and also the changes in both the macro and microstructure that occur.

  4. Interleukin-8, interleukin-1β and tumour necrosis factor-α in sequential units of packed red blood cells collected from retired racing Greyhounds.

    Science.gov (United States)

    Purcell, S L; Claus, M; Hosgood, G; Smart, L

    2017-01-01

    We hypothesised that concentrations of interleukin-8 (IL-8), interleukin-1β (IL-1β) and tumour necrosis factor-α (TNF-α) would increase during storage in the third sequential unit (U3) of canine packed red blood cells (PRBC) collected from terminal donors in haemorrhagic shock. We further hypothesised that leucoreduction would prevent cytokine accumulation in U3 and that cytokine concentrations in U3 would be higher than in the first units (U1) collected from the same dogs. U1 and U3 were each collected from 12 anaesthetised healthy Greyhounds. Removal of leucocytes from half of each PRBC unit produced one leucoreduced (LR) and one non-leucoreduced (NLR) unit. Canine IL-8, IL-1β and TNF-α concentrations were measured in samples collected from the units during storage on days 0, 10, 20, 30 and 37. The IL-8 concentration in U3 NLR units was significantly higher on days 10, 20, 30 and 37 than on day 0 and was significantly higher than in the LR units at all time points. The IL-1β concentration in U3 did not change over time, or between LR and NLR units. TNF-α was not detected in any unit. There were no significant differences in IL-8 or IL-1β concentrations between U3 and U1 at any time point; however, some NLR U3 units had markedly elevated IL-8 concentrations at day 37 (2060-20,682 pg/mL) compared with NLR U1 units (3369-5280 pg/mL). NLR U3 units collected from dogs in haemorrhagic shock showed a significant increase in IL-8 concentrations during storage. Leucoreduction was effective at preventing the accumulation of IL-8. There was no difference detected between U3 and U1. © 2017 Australian Veterinary Association.

  5. Closure Report for Corrective Action Unit 116: Area 25 Test Cell C Facility, Nevada National Security Site, Nevada

    Energy Technology Data Exchange (ETDEWEB)

    NSTec Environmental Restoration

    2011-09-29

    This Closure Report (CR) presents information supporting closure of Corrective Action Unit (CAU) 116, Area 25 Test Cell C Facility. This CR complies with the requirements of the Federal Facility Agreement and Consent Order (FFACO) that was agreed to by the State of Nevada; the U.S. Department of Energy (DOE), Environmental Management; the U.S. Department of Defense; and DOE, Legacy Management (FFACO, 1996 [as amended March 2010]). CAU 116 consists of the following two Corrective Action Sites (CASs), located in Area 25 of the Nevada National Security Site: (1) CAS 25-23-20, Nuclear Furnace Piping and (2) CAS 25-41-05, Test Cell C Facility. CAS 25-41-05 consisted of Building 3210 and the attached concrete shield wall. CAS 25-23-20 consisted of the nuclear furnace piping and tanks. Closure activities began in January 2007 and were completed in August 2011. Activities were conducted according to Revision 1 of the Streamlined Approach for Environmental Restoration Plan for CAU 116 (U.S. Department of Energy, National Nuclear Security Administration Nevada Site Office [NNSA/NSO], 2008). This CR provides documentation supporting the completed corrective actions and provides data confirming that closure objectives for CAU 116 were met. Site characterization data and process knowledge indicated that surface areas were radiologically contaminated above release limits and that regulated and/or hazardous wastes were present in the facility.

  6. Study on Use of Fuel-Cell Auxiliary Power Units in Refrigerator Cars Employed for Delivery to Convenience Store

    Science.gov (United States)

    Katayama, Noboru; Kamiyama, Hideyuki; Kogoshi, Sumio; Kudo, Yusuke; Fukada, Takafumi; Ogawa, Makoto

    The use of fuel-cell auxiliary power units (FC-APU) in refrigerator cars employed delivery to for convenience store delivery has been studied. The delivery pattern is assumed to be a typical pattern that includes driving between convenience stores or between a delivery center and a convenience store, unloading, driver's lunch break. The M15 driving mode, which simulates the driving condition in urban areas, is used as the driving mode in the delivery pattern. The FC-APU system includes a proton-exchange membrane fuel cell (PEFC) module, an inverter, and DC/DC converter. Bench tests of the FC-APU are performed to determine the hydrogen fuel consumption rate and the energy efficiency; these values depend on the output power of the PEFC module. The calculated relationship between the output power and fuel consumption rate of a current used system, which consists of an alternator and a secondary battery, are used to estimate the energy efficiency of the current used system. On the basis of the measurement data in this study and the results for the model proposed by Brodric et al. [C. J. Brodrick et al., Trans. Res. D, vol 7, pp. 303 (2002)], the payback period is calculated. The results indicate that the payback period would be 2.1 years when the FC-APU operates at a load of 70%.

  7. Synchronization of stochastic Ca²(+) release units creates a rhythmic Ca²(+) clock in cardiac pacemaker cells.

    Science.gov (United States)

    Maltsev, Anna V; Maltsev, Victor A; Mikheev, Maxim; Maltseva, Larissa A; Sirenko, Syevda G; Lakatta, Edward G; Stern, Michael D

    2011-01-19

    In sinoatrial node cells of the heart, beating rate is controlled, in part, by local Ca²(+) releases (LCRs) from the sarcoplasmic reticulum, which couple to the action potential via electrogenic Na(+)/Ca²(+) exchange. We observed persisting, roughly periodic LCRs in depolarized rabbit sinoatrial node cells (SANCs). The features of these LCRs were reproduced by a numerical model consisting of a two-dimensional array of stochastic, diffusively coupled Ca²(+) release units (CRUs) with fixed refractory period. Because previous experimental studies showed that β-adrenergic receptor stimulation increases the rate of Ca²(+) release through each CRU (dubbed I(spark)), we explored the link between LCRs and I(spark) in our model. Increasing the CRU release current I(spark) facilitated Ca²(+)-induced-Ca²(+) release and local recruitment of neighboring CRUs to fire more synchronously. This resulted in a progression in simulated LCR size (from sparks to wavelets to global waves), LCR rhythmicity, and decrease of LCR period that parallels the changes observed experimentally with β-adrenergic receptor stimulation. The transition in LCR characteristics was steeply nonlinear over a narrow range of I(spark), resembling a phase transition. We conclude that the (partial) periodicity and rate regulation of the "Calcium clock" in SANCs are emergent properties of the diffusive coupling of an ensemble of interacting stochastic CRUs. The variation in LCR period and size with I(spark) is sufficient to account for β-adrenergic regulation of SANC beating rate.

  8. Electrical start-up for diesel fuel processing in a fuel-cell-based auxiliary power unit

    Science.gov (United States)

    Samsun, Remzi Can; Krupp, Carsten; Tschauder, Andreas; Peters, Ralf; Stolten, Detlef

    2016-01-01

    As auxiliary power units in trucks and aircraft, fuel cell systems with a diesel and kerosene reforming capacity offer the dual benefit of reduced emissions and fuel consumption. In order to be commercially viable, these systems require a quick start-up time with low energy input. In pursuit of this end, this paper reports an electrical start-up strategy for diesel fuel processing. A transient computational fluid dynamics model is developed to optimize the start-up procedure of the fuel processor in the 28 kWth power class. The temperature trend observed in the experiments is reproducible to a high degree of accuracy using a dual-cell approach in ANSYS Fluent. Starting from a basic strategy, different options are considered for accelerating system start-up. The start-up time is reduced from 22 min in the basic case to 9.5 min, at an energy consumption of 0.4 kW h. Furthermore, an electrical wire is installed in the reformer to test the steam generation during start-up. The experimental results reveal that the generation of steam at 450 °C is possible within seconds after water addition to the reformer. As a result, the fuel processor can be started in autothermal reformer mode using the electrical concept developed in this work.

  9. Study of serum ferritin in donors of two red blood cells units collected by apheresis.

    Science.gov (United States)

    González, Maria Luz Dobao; Maia, Salome; Mesquita, Paula; Bessa, Milena

    2013-10-01

    To analyze the recovery of iron stores without supplementation, when keeping an interval of six months between donations. From April 2007 to May 2011, 308 regular and voluntary donors were selected. The apheresis collections were performed using ALYX® Component Collection System-Fenwal™. The hematological parameters were analyzed using the Cell DIN Sapphire - Abbot Diagnostics, and the serum ferritin by sandwich immunoassay method with fluorescence detection in final phase (ELFA) - Vidas® Ferritin-Biomérieux SA. A descriptive statistical analysis was performed for each hematological parameters and serum ferritin. The median hemoglobin concentration was 15.6g/dL (14, 18.4) in the first procedure and remains constant at subsequent donations. The ferritin median concentration was 64.6 μg/L (7.2, 886). A decrease of 15.6% was observed when compared the first to the second procedure with a median 54.6 μg/L (8.3, 213.7). Paradoxically, this decrease is not evident in the subsequent procedures, where an increase of 14.6% and 3.4% for the third and fourth procedure respectively was observed. Changes in ferritin values show statistically significant differences between the first and second collection, but this difference disappeared in subsequent donations. The analysis of MCH in each collection indicates that the significant difference between first and second donation (p1-2ferritin found between procedures and the beginning of the stabilization of ferritin levels. The determination of ferritin appears not to be the most important parameter to consider at the time of donor selection and suggests that other factors unrelated to the donation may play a significant role. A decrease in serum ferritin was observed at the beginning, but it seems to attend a recovery and stabilization in the successive procedures. Copyright © 2013 Elsevier Ltd. All rights reserved.

  10. Prophylaxis with levofloxacin: impact on bacterial susceptibility and epidemiology in a hematopoietic stem cell transplant unit

    Directory of Open Access Journals (Sweden)

    Livia Amaral Alonso Lopes

    2014-01-01

    Full Text Available Background: The emergence of resistance has been demonstrated in cancer treatment centers where prophylaxis with fluoroquinolone is used. Objective: Considering the importance of epidemiological monitoring as a strategy in choosing protocols involving antibiotics, this study aimed to evaluate the emergence of quinolone resistance and changes in the local epidemiology in a hematopoietic stem cell transplant service. Methods: For this study, 60 positive cultures before the prophylactic use of levofloxacin (period A: 2007-2008 and 118 cultures after starting the use of prophylactic levofloxacin (period B: 2010-2011 were evaluated. Results: Resistance increased for all the different types of bacteria isolated (from 46.0% to 76.5%; p-value = 0.0002. Among Gram-negative bacteria, resistance increased from 21.4% to 60.7% (p-value = 0.0163 and among Gram-positive bacteria, it increased from 55.6% to 82.9% (p-value = 0.0025. The use of levofloxacin increased from 19.44 defined daily doses per 1,000 patient-days in period A to 166.64 in period B. The use of broad spectrum antibiotics remained unchanged. Considering bacteria associated with infection, 72 and 76 were isolated in periods A and B, respectively. There was a reduction in the rate of Gramnegative bacteria in cultures associated with infection (3.81 vs. 2.00 cultures/1,000 patientdays; p-value = 0.008. Conclusion: The study of prophylaxis with levofloxacin demonstrated that there was a decrease in infections by Gram-negative bacteria; however, bacterial resistance increased, even though the use of broad-spectrum antibiotics remained unchanged. Constant monitoring of local epidemiology combined with research on clinical outcomes is needed to evaluate the effectiveness of prophylaxis.

  11. First-principles investigation of the effect of charged unit cell on the electronic structure of two-dimensional MoS2

    Science.gov (United States)

    Shekaari, Ashkan; Abolhassani, Mohammad Reza; Lashgari, Hamed

    2017-01-01

    Density-functional theory has been applied to investigate the effect of charged unit cell on the structural and electronic properties of two-dimensional MoS2 within PBE-GGA. The charge of the unit cell of the monolayer changes from zero to n = ± 4 e with e the absolute value of the elementary electric charge. Variations of the lattice constant, Mo-S bond length, S-Mo-S bond angle, total energy, exchange and correlation contributions, and the Fermi level versus n have been calculated quantitatively, indicating decrease in the stability of the atomic structure of the monolayer with increase in the absolute value of n. It is found that the Fermi level for two-dimensional MoS2 is a function of both the number of electrons in allowed states and the inverse of the volume of the unit cell. The electronic properties of each monolayer have been also calculated via examining the related electronic band structure and density of states. Results broadly support the view that the effect of charged unit cell (n =+ e to - 4 e) on the electronic properties of MoS2 monolayer is manifested in the form of semiconductor-to-metal transition in addition to the Fermi level shift. It is also verified that as the negative charge of the unit cell increases from n = - e to - 4 e , there is an ever-increasing trend in the total number of allowed electronic states at the Fermi level, implying a direct correlation between electrical conductivity and the value of n in a way that the more negative the charge of the unit cell, the higher the electrical conductivity of the monolayer.

  12. Unit Cell Analysis of the Superelastic Behavior of Open-Cell Tetrakaidecahedral Shape Memory Alloy Foam under Quasi-Static Loading

    Directory of Open Access Journals (Sweden)

    Guillaume Maîtrejean

    2014-01-01

    Full Text Available Cellular solid materials and, more specifically, foams are increasingly common in many industrial applications due to their attractive characteristics. The tetrakaidecahedral foam microstructure, which can be observed in many types of foams, is studied in the present work in association with shape memory alloys (SMA material. SMA foams are of particular interest as they associate both the shape memory effect and the superelasticity with the characteristics of foam. A Unit Cell Finite Element Method approach is used, an approach that allows accurate predicting of the macroscale response of the foam with a highly reduced numerical effort. The tetrakaidecahedral foam’s responses, both in the elastic and in the superelastic stages, are then extracted and compared with results from the literature. The tetrakaidecahedral geometry is found to be of particular interest when associated with SMA as it takes more advantage of the superelastic property of the material than foams with randomly distributed porosity.

  13. Purification, crystallization and preliminary crystallographic investigations of selenium-containing phycocyanin from se-lenium-rich algae (Spirulina platensis)

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The selenium-containing phycocyanin from the selenium-rich algae (Spirulina platensis) has been crystallized in two crystal forms by the hanging-drop vapor diffusion techniques. A chromatographic procedure of gel filtration and anion exchange was used for purification. Form I crystal with space group P21 and cell parameters a =108.0 ?, b = 117.0 ?, c = 184.0 ?, b = 90.2° and 12(ab) units in the asymmetric unit was obtained by using (NH4)2SO4 as precipitant. These crystals diffract up to 2.8 ?. Form II crystal obtained by using PEG4000 as precipitant belongs to space group P63 with unit cell constants a = 155.0 ?, c = 40.3 ?, g =120.0° and one(ab) unit in the asymmetric unit. The crystals diffract beyond 2.9 ?. The possible stacking forms of phycocyanin molecules in the first crystal form were discussed.

  14. Effect of growth mechanisms on the deformation of a unit cell and polarization reversal in barium-strontium titanate heterostructures on magnesium oxide

    Science.gov (United States)

    Mukhortov, V. M.; Golovko, Yu. I.; Biryukov, S. V.; Anokhin, A.; Yuzyuk, Yu. I.

    2016-01-01

    The effect of a growth mechanism on the unit cell strain and the related change in the properties of single-crystal Ba0.8Sr0.2TiO3 films grown on MgO substrates according to the Frank-van der Merwe and Volmer-Weber growth mechanisms is studied. The unit cell strain is shown to depend substantially on the film thickness and the growth mechanism. It is found that the same film-substrate pair can be used to vary stresses in the film from two-dimensional tensile to compressive stresses due to a change in the growth mechanism and the film thickness.

  15. Molecular cloning, expression, purification and crystallographic analysis of PRRSV 3CL protease

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Xinsheng; Feng, Youjun [Center for Molecular Immunology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100101 (China); Graduate University, Chinese Academy of Sciences, Beijing 100049 (China); Zhao, Tiezhu [China Animal Disease Control Center, Beijing 100094 (China); Peng, Hao; Yan, Jinghua [Center for Molecular Immunology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100101 (China); Qi, Jianxun [Graduate University, Chinese Academy of Sciences, Beijing 100049 (China); Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Jiang, Fan [Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Tian, Kegong, E-mail: tiankg@263.net [China Animal Disease Control Center, Beijing 100094 (China); Gao, Feng, E-mail: tiankg@263.net [Center for Molecular Immunology, Institute of Microbiology, Chinese Academy of Sciences, Beijing 100101 (China); College of Biological Sciences, China Agricultural University, Beijing 100094 (China)

    2007-08-01

    Recombinant PRRSV 3CL protease was crystallized and the crystals diffracted to 2.1 Å resolution. 3CL protease, a viral chymotrypsin-like proteolytic enzyme, plays a pivotal role in the transcription and replication machinery of many RNA viruses, including porcine reproductive and respiratory syndrome virus (PRRSV). In this study, the full-length 3CL protease from PRRSV was cloned and overexpressed in Escherichia coli. Crystallization experiments yielded crystals that diffracted to 2.1 Å resolution and belong to space group C2, with unit-cell parameters a = 112.31, b = 48.34, c = 42.88 Å, β = 109.83°. The Matthews coefficient and the solvent content were calculated to be 2.49 Å{sup 3} Da{sup −1} and 50.61%, respectively, for one molecule in the asymmetric unit.

  16. Ethyl 2,6-Dimethoxybenzoate: Synthesis, Spectroscopic and X-ray Crystallographic Analysis

    Directory of Open Access Journals (Sweden)

    Jonathan M. White

    2012-05-01

    Full Text Available The acid catalyzed esterification of 2,6-dimethoxybenzoic acid (1 in the presence of absolute ethanol afforded ethyl 2, 6-dimethoxybenzoate (2. The structure of the resulting compound was supported by spectroscopic data and unambiguously confirmed by single crystal X-ray diffraction studies. The title compound crystallized in the triclinic space group P ī with unit cell parameters a = 8.5518(3 Å, b = 10.8826(8 Å, c = 11.9939(6 Å, α = 101.273(5°, β = 98.287(3°, γ = 94.092(4°, V = 1077.54(10 Å3, Z = 4, Dc = 1.296 Mg/m3, F(000 = 448 and μ = 0.098 mm−1. Compound (2 crystallizes with two molecules in the asymmetric unit with similar conformations.

  17. Crystallization and initial crystallographic characterization of a vicilin-type seed storage protein from Pinus koraiensis.

    Science.gov (United States)

    Jin, Tengchuan; Fu, Tong Jen; Kothary, Mahendra H; Howard, Andrew; Zhang, Yu Zhu

    2007-12-01

    The cupin superfamily of proteins includes the 7S and 11S seed storage proteins. Many members of this family of proteins are known allergens. In this study, the Korean pine (Pinus koraiensis) vicilin-type 7S seed storage protein was isolated from defatted pine-nut extract and purified by sequential gel-filtration and anion-exchange chromatography. Well diffracting single crystals were obtained by the vapor-diffusion method in hanging drops. The crystals belong to the primitive cubic space group P2(1)3, with unit-cell parameters a = b = c = 148.174 A. Two vicilin molecules were present in the asymmetric unit and the Matthews coefficient was determined to be 2.90 A(3) Da(-1), with a corresponding solvent content of approximately 58%. A molecular-replacement structural solution has been obtained using the program Phaser. Refinement of the structure is currently under way.

  18. Expression, crystallization and preliminary X-ray crystallographic analysis of alcohol dehydrogenase (ADH) from Kangiella koreensis.

    Science.gov (United States)

    Ngo, Ho-Phuong-Thuy; Hong, Seung-Hye; Hong, Myoung-Ki; Pham, Tan-Viet; Oh, Deok-Kun; Kang, Lin-Woo

    2013-09-01

    Alcohol dehydrogenases (ADHs) are a group of dehydrogenase enzymes that facilitate the interconversion between alcohols and aldehydes or ketones with the reduction of NAD(+) to NADH. In bacteria, some alcohol dehydrogenases catalyze the opposite reaction as part of fermentation to ensure a constant supply of NAD(+). The adh gene from Kangiella koreensis was cloned and the protein (KkADH) was expressed, purified and crystallized. A KkADH crystal diffracted to 2.5 Å resolution and belonged to the monoclinic space group P2(1), with unit-cell parameters a = 94.1, b = 80.9, c = 115.6 Å, β = 111.9°. Four monomers were present in the asymmetric unit, with a corresponding VM of 2.55 Å(3) Da(-1) and a solvent content of 51.8%.

  19. Purification, crystallization and preliminary crystallographic characterization of the caspase-recruitment domain of human Nod1

    Energy Technology Data Exchange (ETDEWEB)

    Srimathi, Thiagarajan; Robbins, Sheila L.; Dubas, Rachel L. [Basic Science, Fox Chase Cancer Center, Philadelphia, PA 19111 (United States); Seo, Jang-Hoon [Department of Clinical Laboratory Science, Shinheung College, Uijeongbu, Kyungki-Do 480-701 (Korea, Republic of); Park, Young Chul, E-mail: young.park@fccc.edu [Basic Science, Fox Chase Cancer Center, Philadelphia, PA 19111 (United States)

    2007-01-01

    The caspase-recruitment domain of the cytosolic pathogen receptor Nod1 was crystallized. X-ray diffraction data were collected to 1.9 Å resolution. The caspase-recruitment domain (CARD) is known to play an important role in apoptosis and inflammation as an essential protein–protein interaction domain. The CARD of the cytosolic pathogen receptor Nod1 was overexpressed in Escherichia coli and purified by affinity chromatography and gel filtration. The purified CARD was crystallized at 277 K using the microseeding method. X-ray diffraction data were collected to 1.9 Å resolution. The crystals belong to space group P3{sub 1} or P3{sub 2}, with unit-cell parameters a = b = 79.1, c = 80.9 Å. Preliminary analysis indicates that there is one dimeric CARD molecule in the asymmetric unit.

  20. Purification, crystallization and preliminary crystallographic analysis of deoxyuridine triphosphate nucleotidohydrolase from Arabidopsis thaliana

    Energy Technology Data Exchange (ETDEWEB)

    Bajaj, Mamta [School of Biological Sciences, University of Nebraska-Lincoln, Manter Hall, Lincoln, Nebraska 68588-0304 (United States); Moriyama, Hideaki, E-mail: hmoriyama2@unl.edu [Department of Chemistry, e-Toxicology and Biotechnology, University of Nebraska-Lincoln, Hamilton Hall, Lincoln, Nebraska 68588-0304 (United States); School of Biological Sciences, University of Nebraska-Lincoln, Manter Hall, Lincoln, Nebraska 68588-0304 (United States)

    2007-05-01

    The first crystallization of deoxyuridine triphosphate nucleotidohydrolase from plant, Arabidopsis thaliana, has been performed. An additive, taurine, was effective in producing the single crystal. The deoxyuridine triphosphate nucleotidohydrolase gene from Arabidopsis thaliana was expressed and the gene product was purified. Crystallization was performed by the hanging-drop vapour-diffusion method at 298 K using 2 M ammonium sulfate as the precipitant. X-ray diffraction data were collected to 2.2 Å resolution using Cu Kα radiation. The crystal belongs to the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 69.90, b = 70.86 Å, c = 75.55 Å. Assuming the presence of a trimer in the asymmetric unit, the solvent content was 30%, with a V{sub M} of 1.8 Å{sup 3} Da{sup −1}.

  1. Trapping of Oxygen Vacancies at Crystallographic Shear Planes in Acceptor-Doped Pb-Based Ferroelectrics.

    Science.gov (United States)

    Batuk, Dmitry; Batuk, Maria; Tsirlin, Alexander A; Hadermann, Joke; Abakumov, Artem M

    2015-12-01

    The defect chemistry of the ferroelectric material PbTiO3 after doping with Fe(III) acceptor ions is reported. Using advanced transmission electron microscopy and powder X-ray and neutron diffraction, we demonstrate that even at concentrations as low as circa 1.7% (material composition approximately ABO2.95), the oxygen vacancies are trapped into extended planar defects, specifically crystallographic shear planes. We investigate the evolution of these defects upon doping and unravel their detailed atomic structure using the formalism of superspace crystallography, thus unveiling their role in nonstoichiometry in the Pb-based perovskites.

  2. Crystallographic dependence of photocatalytic activity of WO3 thin films prepared by molecular beam epitaxy.

    Science.gov (United States)

    Li, Guoqiang; Varga, Tamas; Yan, Pengfei; Wang, Zhiguo; Wang, Chongmin; Chambers, Scott A; Du, Yingge

    2015-06-21

    We investigated the impact of crystallographic orientation on the photocatalytic activity of single crystalline WO3 thin films prepared by molecular beam epitaxy on the photodegradation of rhodamine B (RhB). A clear effect is observed, with (111) being the most reactive surface, followed by (110) and (001). Photoreactivity is directly correlated with the surface free energy determined by density functional theory calculations. The RhB photodegradation mechanism is found to involve hydroxyl radicals in solution formed from photo-generated holes and differs from previous studies performed on nanoparticles and composites.

  3. Regularities of crystallographic texture formation in cladding tubes from Zr-based alloys during their production

    Science.gov (United States)

    Isaenkova, M.; Perlovich, Yu; Fesenko, V.

    2016-04-01

    This paper summarizes researches of the authors, which are directed on the development of the methodological basis of X-ray studies in the materials science of zirconium and on the systematization of new experimental results obtained using developed methods. The paper describes regularities of the formation of the crystallographic texture and the substructure inhomogeneity of cladding tubes from zirconium alloys at various stages of their manufacturing, i.e. during hot and cold deformation, recrystallization, phase transformations and interactions of the above processes.

  4. (Fundamental studies of new magnetic heterostructures: Their growth, crystallographic structure, magnetic and electronic properties)

    Energy Technology Data Exchange (ETDEWEB)

    Onellion, M. (Wisconsin Univ., Madison, WI (USA). Dept. of Physics); Dowben, P.A. (Syracuse Univ., NY (USA). Dept. of Physics)

    1990-01-01

    As part of our request for renewal of our grant, we include this progress report on the significant results obtained under grant number FG02-89ER45319, Fundamental Studies of New Magnetic Heterostructures: Their Growth, Crystallographic Structure, Magnetic and Electronic Properties,'' since the inception of the grant. The results include the scientific accomplishments, the instrumentation developed, and the technological applications of our work. Each area is discussed separately and an initial summary of all areas is provided before the detailed discussion.

  5. Use of Bayesian Inference in Crystallographic Structure Refinement via Full Diffraction Profile Analysis

    Science.gov (United States)

    Fancher, Chris M.; Han, Zhen; Levin, Igor; Page, Katharine; Reich, Brian J.; Smith, Ralph C.; Wilson, Alyson G.; Jones, Jacob L.

    2016-01-01

    A Bayesian inference method for refining crystallographic structures is presented. The distribution of model parameters is stochastically sampled using Markov chain Monte Carlo. Posterior probability distributions are constructed for all model parameters to properly quantify uncertainty by appropriately modeling the heteroskedasticity and correlation of the error structure. The proposed method is demonstrated by analyzing a National Institute of Standards and Technology silicon standard reference material. The results obtained by Bayesian inference are compared with those determined by Rietveld refinement. Posterior probability distributions of model parameters provide both estimates and uncertainties. The new method better estimates the true uncertainties in the model as compared to the Rietveld method. PMID:27550221

  6. Morphological and crystallographic evolution of bainite transformation in Fe-0.15C binary alloy.

    Science.gov (United States)

    Zhang, Di; Terasaki, Hidenori; Komizo, Yuichi

    2010-01-01

    In this article, an in situ observation method, combining laser scanning confocal microscopy and electron backscattering diffraction, was used to investigate the morphological and crystallographic evolution of bainite transformation in a Fe-0.15C binary alloy. The nucleation at a grain boundary and inclusions, sympathetic nucleation, and impingement event of bainitic ferrite were directly shown in real time. The variant evolution during bainite transformation and misorientation between bainitic ferrites were clarified. Strong variant selection was observed during sympathetic nucleation. (c) 2009 Wiley-Liss, Inc.

  7. Ammonia concentration and bacterial evaluation of feline whole blood and packed red blood cell units stored for transfusion

    OpenAIRE

    Eva Spada; Daniela Proverbio; Piera Anna Martino; Luciana Baggiani; Roberta Perego; Nora Roggero

    2014-01-01

    Ammonia concentrations increase in human, canine and equine WB and PRBC units during storage. The aim of this study was to determine the effect of storage on ammonia concentration in feline WB and PRBC units stored in a veterinary blood bank and to evaluate possible correlations with bacterial contamination. Ammonia concentration was evaluated in 15 WB units and 2 PRBC units on day 1 and at the end of storage after 35 and 42 days, respectively. In an additional 5 WB units and 4 PRBC units amm...

  8. Purification, crystallization and preliminary X-ray crystallographic studies of Rv3705c from Mycobacterium tuberculosis

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Feifei [East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, People’s Republic of (China); Gao, Feng [Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101, People’s Republic of (China); Li, Honglin [East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, People’s Republic of (China); Gong, Weimin [Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101, People’s Republic of (China); Zhou, Lin, E-mail: gdtb-bg@vip.163.com [Center for Tuberculosis Control of Guangdong Province, Guangzhou, People’s Republic of (China); Bi, Lijun, E-mail: gdtb-bg@vip.163.com [East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, People’s Republic of (China)

    2014-07-23

    The cloning, expression, purification, crystallization and preliminary X-ray diffraction analysis of Rv3705c from M. tuberculosis are described. The conserved protein Rv3705c from Mycobacterium tuberculosis has been cloned, expressed, purified and crystallized by the sitting-drop vapour-diffusion method using PEG 3350 as a precipitant. The Rv3705c crystals exhibited space group P6{sub 1}22 or P6{sub 5}22, with unit-cell parameters a = b = 198.0, c = 364.1 Å, α = β = 90, γ = 120°, and diffracted to a resolution of 3.3 Å.

  9. Two-dimensional crystallization and preliminary electron crystallographic result of partially purified Fo from porcine mitochondria

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    After removal of cytoplasmic sector F1 from submitochondrial particles of FoF1-ATP synthase complex with guanidine hydrochloride, the transmembrane sector Fo was specifically extracted from the stripped membranes in the presence of detergent CHAPS and partially purified.Two-dimensional crystals were produced by the reconstitution of the partially purified Fo into asolectin and microdialysis. The obtained crystals are able to diffract to 2 nm. The projection map of the negatively stained crystal shows that the crystal has p4212 symmetry, lattice constant, a = b = 14.4nm. A unit cell contains four Fo molecules.

  10. Crystallization and preliminary X-ray crystallographic analysis of human geranylgeranyl pyrophosphate synthase

    Institute of Scientific and Technical Information of China (English)

    CHEN Yushu; LI Xiaofeng; LOU Zhiyong; WANG Weina; PANG Hai; RAO Zihe

    2006-01-01

    Human geranylgeranyl pyrophosphate synthase (GGPS) is an enzyme that catalyzes the synthesis of geranylgeranyl py rophosphate (GGPP) from farnesyldiphosphate and isopentenyldiphosphate. Recombinant human GGPS was crystallized by the hanging-drop vapor diffusion method. Crystals were grown at 18℃ using PEG 4000 as precipitant. Diffraction data were obtained to a resolution of 2.8 (A) from a single frozen crystal belonging to space group PI, with unit-cell parameters: α = 68.9 (A), b = 107.7 (A), c = 137.4 (A),α=99.6°, β=97.6°, γ=97.8°.

  11. Preliminary crystallographic analysis of recombinant chicken liver fructose-2,6-bisphosphatase

    Institute of Scientific and Technical Information of China (English)

    包素锦; 万柱礼; 常文瑞; 桂璐璐; 梁栋材; 凌嵩; 李林; 许根俊; Simon J. Pilkis

    1996-01-01

    The bisphosphatase domain of chicken liver 6-phosphofructo-2-kinase/fructose-2,6-bisphos-phosphatase was expressed in high yield Escherichia coli and purified to homogeneity. Single crystals of chicken liver bisphophatase domain suitable for X-ray diffraction were obtained by the hanging drop vapor diffusion method. The crystals belong to tetragonal space group P41212 or P43213 with two molecules per asymmetric unit. The determined cell dimensions are: a=b= 10.02 nm, c= 13.98 nm, α=β=г=90°. EHffraction data were collected on Weissenberg camera with synchrotron radiation at 0.32nm resolution.

  12. Crystallization and preliminary crystallographic study of cathepsin D inhibitor from potatoes.

    Science.gov (United States)

    Baudys, M; Ghosh, M; Harlos, K; Mares, M; Fusek, M; Kostka, V; Blake, C C

    1991-03-05

    Single crystals of the glycosylated inhibitor of cathepsin D and trypsin isolated from potato tubers were obtained using the hanging drop vapor diffusion method and ammonium nitrate as precipitant. The crystals exhibit strong F222 pseudo symmetry but belong to the orthorhombic space group C222 or C222(1), with cell parameters a = 73.8 A, b = 119.9 A and c = 133.2 A with two molecules per asymmetric unit. The crystals diffract to a resolution of 2.4 A.

  13. Crystallization and preliminary X-ray crystallographic study of disproportionating enzyme from potato.

    Science.gov (United States)

    Imamura, Kayo; Matsuura, Takanori; Ye, Zhengmao; Takaha, Takeshi; Fujii, Kazutoshi; Kusunoki, Masami; Nitta, Yasunori

    2005-01-01

    Disproportionating enzyme (D-enzyme; EC 2.4.1.25) is a 59 kDa protein that belongs to the alpha-amylase family. D-enzyme catalyses intramolecular and intermolecular transglycosylation reactions of alpha-1,4 glucan. A crystal of the D-enzyme from potato was obtained by the hanging-drop vapour-diffusion method. Preliminary X-ray data showed that the crystal diffracts to 2.0 A resolution and belongs to space group C222(1), with unit-cell parameters a = 69.7, b = 120.3, c = 174.2 A.

  14. Models for Copper Dynamic Behavior in Doped Cadmium dl-Histidine Crystals: Electron Paramagnetic Resonance and Crystallographic Analysis.

    Science.gov (United States)

    Colaneri, Michael J; Teat, Simon J; Vitali, Jacqueline

    2015-11-12

    Electron paramagnetic resonance and crystallographic studies of copper-doped cadmium dl-histidine, abbreviated as CdDLHis, were undertaken to gain further understanding on the relationship between site structure and dynamic behavior in biological model complexes. X-ray diffraction measurements determined the crystal structure of CdDLHis at 100 and 298 K. CdDLHis crystallizes in the monoclinic space group P21/c with two cadmium complexes per asymmetric unit. In each complex, the Cd is hexacoordinated to two histidine molecules. Both histidines are l in one complex and d in the other. Additionally, each complex contains multiple waters of varying disorder. Single crystal EPR spectroscopic splitting (g) and copper hyperfine (A(Cu)) tensors at room temperature (principal values: g = 2.249, 2.089, 2.050; A(Cu) = -453, -30.5, -0.08 MHz) were determined from rotational experiments. Alignments of the tensor directions with the host structure were used to position the copper unpaired dx(2)-y(2) orbital in an approximate plane made by four proposed ligand atoms: the N-imidazole and N-amino of one histidine, and the N-amino and O-carboxyl of the other. Each complex has two such planes related by noncrystallographic symmetry, which make an angle of 65° and have a 1.56 Å distance between their midpoints. These findings are consistent with three interpretations that can adequately explain previous temperature-dependent EPR powder spectra of this system: (1) a local structural distortion (static strain) at the copper site has a temperature dependence significant enough to affect the EPR pattern, (2) the copper can hop between the two sites in each complex at high temperature, and (3) there exists a dynamic Jahn-Teller effect involving the copper ligands.

  15. Crystallographic study of Glu58Ala RNase T1 x 2'-guanosine monophosphate at 1.9-A resolution.

    Science.gov (United States)

    Pletinckx, J; Steyaert, J; Zegers, I; Choe, H W; Heinemann, U; Wyns, L

    1994-02-22

    Glu58 is known to participate in phosphodiester transesterification catalyzed by the enzyme RNase T1. For Glu58 RNase T1, an altered mechanism has been proposed in which His40 replaces Glu58 as the base catalyst [Steyaert, J., Hallenga, K., Wyns, L., & Stanssens, P. (1990) Biochemistry 29, 9064-9072]. Glu58Ala Rnase T1 has been cocrystallized with guanosine 2'-monophosphate (2'-GMP). The crystals are of space group P2(1), with one molecule per asymmetric unit (a = 32.44 A, b = 49.64 A, c = 26.09 A, beta = 99.17 degrees). The three-dimensional structure of the enzyme was determined to a nominal resolution of 1.9 A, yielding a crystallographic R factor of 0.178 for all X-ray data. Comparison of this structure with wild-type structures leads to the following conclusions. The minor changes apparent in the tertiary structure can be explained by either the mutation of Glu58 or by the change in the space group. In the active site, the extra space available through the mutation of Glu58 is occupied by the phosphate group (after a reorientation) and by a solvent molecule replacing a carboxylate oxygen of Glu58. This solvent molecule is a candidate for participation in the altered mechanism of this mutant enzyme. Following up on a study of conserved water sites in RNase T1 crystallized in space group P2(1)2(1)2(1) [Malin, R., Zielenkiewicz, P., & Saenger, W. (1991) J. Mol. Biol. 266, 4848-4852], we investigated the hydration structure for four different packing modes of RNase T1.(ABSTRACT TRUNCATED AT 250 WORDS)

  16. Biosynthetic incorporation of telluromethionine into dihydrofolate reductase and crystallographic analysis of the distribution of tellurium atoms in the protein molecule

    Energy Technology Data Exchange (ETDEWEB)

    Kunkle, M.G.; Lewinski, K.; Boles, J.O.; Dunlap, R.B.; Odom, J.D.; Lebioda, L. [Univ. of South Carolina, Columbia, SC (United States)

    1994-12-01

    Recent successes in crystallographic studies of proteins with methionine (Met) residues replaced with SeMet, pioneered by Hendrickson and coworkers, inspired us to replace Met with TeMet in Escherichia coli dihydrofolate reductase (DHFR). E. coli DHFR, which catalyzes the NADPH-dependent reduction of dihydrofolate to tetrahydrofolate, consists of 159 residues, 5 of which are Met. TeMet was incorporated into DHFR using the Met auxotroph, E. coli DL41, carrying the expression vector pWT8 with an IPTG inducible promoter and ampicillin resistance gene. The enzyme was purified by successive chromatography on Q-Sepharose and PHenyl Sepharose resins, yielding milligram quantities of homogeneous enzyme with a specific activity of 40 units/mg. TeMet DHFR exhibits kinetic properties similar to those of wt DHFR. Amino acid analysis indicated 3 authentic Met residues in TeMet DHFR, whereas atomic absorption spectroscopy detected 2 Te per protein molecule. Amino acid sequence analysis results suggested that only authentic Met was present in the first three Met positions (1,16,and 20). Crystals of Te-DHFR were grown in the presence of methotrexate from PEG 4000 and were isomorphous with wt-DHFR crystals grown from ethanol. Difference Fourier maps and restrained least-squares refinement show very little, if any, Te in the first three Met positions: Met{sup 1}, Met{sup 16}, and Met{sup 20}, whereas the occupancy of Te in positions 42 and 92 is 0.64. Apparently, the process of folding, subsequent purification, and crystallization select DHFR molecules with Te in Met{sup 42} and Met{sup 92}. Replacing Met with TeMet provides an internal probe that should facilitate structural and mechanistic studies of proteins.

  17. Investigation of the Start-up Strategy for a Solid Oxide Fuel Cell Based Auxiliary Power Unit under Transient Conditions

    Directory of Open Access Journals (Sweden)

    Michael R. von Spakovsky

    2005-06-01

    Full Text Available

    A typical approach to the synthesis/design optimization of energy systems is to only use steady state operation and high efficiency (or low total life cycle cost at full load as the basis for the synthesis/design. Transient operation as reflected by changes in power demand, shut-down, and start-up are left as secondary tasks to be solved by system and control engineers once the synthesis/design is fixed. However, start-up and shut-down may be events that happen quite often and, thus, may be quite important in the creative process of developing the system. This is especially true for small power units used in transportation applications or for domestic energy supplies, where the load demand changes frequently and peaks in load of short duration are common. The duration of start-up is, of course, a major factor which must be considered since rapid system response is an important factor in determining the feasibility of solid oxide fuel cell (SOFC based auxiliary power units (APUs. Start-up and shut-down may also significantly affect the life span of the system due to thermal stresses on all system components. Therefore, a proper balance must be struck between a fast response and the costs of owning and operating the system so that start-up or any other transient process can be accomplished in as short a time as possible yet with a minimum in fuel consumption.

    In this research work we have been studying the effects of control laws and strategies and transients on system performance. The results presented in this paper are based on a set of transient models developed and implemented for the components of a 5 kWe net power SOFC based APU and for the high-fidelity system which results from their integration. The simulation results given below are for two different start-up approaches: one with steam recirculation and component pre-heating and the second without either. These start-up simulations were performed for fixed values of a number of

  18. Closure Report for Corrective Action Unit 261: Area 25 Test Cell A Leachfield System, Nevada Test Site, Nevada

    Energy Technology Data Exchange (ETDEWEB)

    T. M. Fitzmaurice

    2001-04-01

    The purpose of this Closure Report (CR) is to provide documentation of the completed corrective action at the Test Cell A Leachfield System and to provide data confirming the corrective action. The Test Cell A Leachfield System is identified in the Federal Facility Agreement and Consent Order (FFACO) of 1996 as Corrective Action Unit (CAU) 261. Remediation of CAU 261 is required under the FFACO (1996). CAU 261 is located in Area 25 of the Nevada Test Site (NTS) which is approximately 140 kilometers (87 miles) northwest of Las Vegas, Nevada (Figure 1). CAU 261 consists of two Corrective Action Sites (CASS): CAS 25-05-01, Leachfield; and CAS 25-05-07, Acid Waste Leach Pit (AWLP) (Figures 2 and 3). Test Cell A was operated during the 1960s and 1970s to support the Nuclear Rocket Development Station. Various operations within Building 3124 at Test Cell A resulted in liquid waste releases to the Leachfield and the AWLP. The following existing site conditions were reported in the Corrective Action Decision Document (CADD) (U.S. Department of Energy, Nevada Operations Office [DOE/NV], 1999): Soil in the leachfield was found to exceed the Nevada Division of Environmental Protection (NDEP) Action Level for petroleum hydrocarbons, the U.S. Environmental Protection Agency (EPA) preliminary remediation goals for semi volatile organic compounds, and background concentrations for strontium-90; Soil below the sewer pipe and approximately 4.5 meters (m) (15 feet [ft]) downstream of the initial outfall was found to exceed background concentrations for cesium-137 and strontium-90; Sludge in the leachfield septic tank was found to exceed the NDEP Action Level for petroleum hydrocarbons and to contain americium-241, cesium-137, uranium-234, uranium-238, potassium-40, and strontium-90; No constituents of concern (COC) were identified at the AWLP. The NDEP-approved CADD (DOWNV, 1999) recommended Corrective Action Alternative 2, ''Closure of the Septic Tank and Distribution Box

  19. Single-unit-cell layer established Bi 2 WO 6 3D hierarchical architectures: Efficient adsorption, photocatalysis and dye-sensitized photoelectrochemical performance

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Hongwei; Cao, Ranran; Yu, Shixin; Xu, Kang; Hao, Weichang; Wang, Yonggang; Dong, Fan; Zhang, Tierui; Zhang, Yihe

    2017-12-01

    Single-layer catalysis sparks huge interests and gains widespread attention owing to its high activity. Simultaneously, three-dimensional (3D) hierarchical structure can afford large surface area and abundant reactive sites, contributing to high efficiency. Herein, we report an absorbing single-unit-cell layer established Bi2WO6 3D hierarchical architecture fabricated by a sodium dodecyl benzene sulfonate (SDBS)-assisted assembled strategy. The DBS- long chains can adsorb on the (Bi2O2)2+ layers and hence impede stacking of the layers, resulting in the single-unit-cell layer. We also uncovered that SDS with a shorter chain is less effective than SDBS. Due to the sufficient exposure of surface O atoms, single-unit-cell layer 3D Bi2WO6 shows strong selectivity for adsorption on multiform organic dyes with different charges. Remarkably, the single-unit-cell layer 3D Bi2WO6 casts profoundly enhanced photodegradation activity and especially a superior photocatalytic H2 evolution rate, which is 14-fold increase in contrast to the bulk Bi2WO6. Systematic photoelectrochemical characterizations disclose that the substantially elevated carrier density and charge separation efficiency take responsibility for the strengthened photocatalytic performance. Additionally, the possibility of single-unit-cell layer 3D Bi2WO6 as dye-sensitized solar cells (DSSC) has also been attempted and it was manifested to be a promising dye-sensitized photoanode for oxygen evolution reaction (ORR). Our work not only furnish an insight into designing single-layer assembled 3D hierarchical architecture, but also offer a multi-functional material for environmental and energy applications.

  20. Inter-relationships between single carbon units' metabolism and resting energy expenditure in weight-losing patients with small cell lung cancer. Effects of methionine supply and chemotherapy

    DEFF Research Database (Denmark)

    Sengeløv, H; Hansen, O P; Simonsen, L

    1994-01-01

    The one-carbon unit metabolism was investigated in 8 weight-losing patients with small cell carcinoma of the lung (SCLC). At diagnosis, 6 of the 8 patients had elevated formiminoglutamic acid (FIGLU) excretion after a histidine load, suggesting a lack of one-carbon units. In accordance, a signifi......The one-carbon unit metabolism was investigated in 8 weight-losing patients with small cell carcinoma of the lung (SCLC). At diagnosis, 6 of the 8 patients had elevated formiminoglutamic acid (FIGLU) excretion after a histidine load, suggesting a lack of one-carbon units. In accordance...... pretreatment FIGLU excretion and REE, although the REE measured in this group of patients was within the normal range. These data demonstrate an increased demand of "active" one-carbon units in energy consumption in a group of weight-losing cancer patients. The one-carbon unit deficit was reconditioned by oral......, a significant decrease of FIGLU excretion was observed in the patients after oral administration of DL-methionine for 4 days. The elevated FIGLU excretion was positively correlated to weight loss prior to diagnosis and negatively correlated to serum albumin at time of diagnosis. After 3 months of combination...

  1. Purification, crystallization and preliminary crystallographic analysis of Streptococcus pyogenes laminin-binding protein Lbp

    Energy Technology Data Exchange (ETDEWEB)

    Linke, Christian, E-mail: clin180@ec.auckland.ac.nz [School of Biological Sciences, University of Auckland, Private Bag 92019, Auckland (New Zealand); Caradoc-Davies, Tom T. [School of Biological Sciences, University of Auckland, Private Bag 92019, Auckland (New Zealand); Australian Synchrotron, Clayton, Victoria 3168 (Australia); Proft, Thomas [School of Medical Sciences, University of Auckland, Private Bag 92019, Auckland (New Zealand); Baker, Edward N. [School of Biological Sciences, University of Auckland, Private Bag 92019, Auckland (New Zealand)

    2008-02-01

    The S. pyogenes laminin-binding protein Lbp, which is essential for adhesion to human laminin, has been expressed, purified and crystallized. The laminin-binding protein Lbp (Spy2007) from Streptococcus pyogenes (a group A streptococcus) mediates adhesion to the human basal lamina glycoprotein laminin. Accordingly, Lbp is essential in in vitro models of cell adhesion and invasion. However, the molecular and structural basis of laminin binding by bacteria remains unknown. Therefore, the lbp gene has been cloned for recombinant expression in Escherichia coli. Lbp has been purified and crystallized from 30%(w/v) PEG 1500 by the sitting-drop vapour-diffusion method. The crystals belonged to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 42.62, b = 92.16, c = 70.61 Å, β = 106.27°, and diffracted to 2.5 Å resolution.

  2. Expression, purification, crystallization and preliminary X-ray crystallographic analysis of Zucchini from Drosophila melanogaster.

    Science.gov (United States)

    Fukuhara, Satoshi; Nishimasu, Hiroshi; Bonnefond, Luc; Matsumoto, Naoki; Ishitani, Ryuichiro; Nureki, Osamu

    2012-11-01

    PIWI-interacting RNAs (piRNAs) bind PIWI proteins and silence transposons to maintain the genomic integrity of germ cells. Zucchini (Zuc), a phospholipase D superfamily member, is conserved among animals and is implicated in piRNA biogenesis. However, the underlying mechanism by which Zuc participates in piRNA biogenesis remains elusive. Drosophila melanogaster Zuc (DmZuc) was expressed in Escherichia coli, purified and crystallized. X-ray diffraction data were collected to 1.75 Å resolution. The crystal belonged to space group P2(1), with unit-cell parameters a=55.0, b=71.2, c=56.3 Å, β=107.9°.

  3. Crystallographic Characterization of Extraterrestrial Materials by Energy-Scanning X-ray Diffraction

    Science.gov (United States)

    Hagiya, Kenji; Mikouchi, Takashi; Ohsumi, Kazumasa; Terada, Yasuko; Yagi, Naoto; Komatsu, Mutsumi; Yamaguchi, Shoki; Hirata, Arashi; Kurokawa, Ayaka; Zolensky, Michael E. (Principal Investigator)

    2016-01-01

    We have continued our long-term project using X-ray diffraction to characterize a wide range of extraterrestrial samples. The stationary sample method with polychromatic X-rays is advantageous because the irradiated area of the sample is always same and fixed, meaning that all diffraction spots occur from the same area of the sample, however, unit cell parameters cannot be directly obtained by this method though they are very important for identification of mineral and for determination of crystal structures. In order to obtain the cell parameters even in the case of the sample stationary method, we apply energy scanning of a micro-beam of monochromatic SR at SPring-8.

  4. Acute kidney injury in patients with systemic sclerosis participating in hematopoietic cell transplantation trials in the United States.

    Science.gov (United States)

    Hosing, Chitra; Nash, Richard; McSweeney, Peter; Mineishi, Shin; Seibold, James; Griffith, Linda M; Shulman, Howard; Goldmuntz, Ellen; Mayes, Maureen; Parikh, Chirag R; Crofford, Leslie; Keyes-Elstein, Lynette; Furst, Daniel; Steen, Virginia; Sullivan, Keith M

    2011-05-01

    Recipients of hematopoietic cell transplantation may be at risk for developing acute kidney injury (AKI), and this risk may be increased in patients who undergo transplantation for severe systemic sclerosis (SSc) due to underlying scleroderma renal disease. AKI after transplantation can increase treatment-related mortality. To better define these risks, we analyzed 91 patients with SSc who were enrolled in 3 clinical trials in the United States of autologous or allogeneic hematopoietic cell transplantation (HCT). Eleven (12%) of the 91 patients with SSc in these studies (8 undergoing autologous HCT, 1 undergoing allogeneic HCT, 1 pretransplantation, 1 given i.v. cyclophosphamide on a transplantation trial) experienced AKI, of whom 8 required dialysis and/or therapeutic plasma exchange. AKI injury in the 9 HCT recipients developed a median of 35 days (range, 0-90 days) after transplantation. Ten of 11 patients with AKI received angiotensin-converting enzyme inhibitor (ACE-I) therapy. The etiology of AKI was attributed to scleroderma renal crisis in 6 patients (including 2 with normotensive renal crisis), to AKI of uncertain etiology in 2 patients, and to AKI superimposed on scleroderma kidney disease in 3 patients. Eight of the 11 patients died, one each because of progression of SSc, multiorgan failure, gastrointestinal and pulmonary bleeding, pericardial tamponade and pulmonary complications, diffuse alveolar hemorrhage, pulmonary embolism, graft-versus-host disease, and malignancy. Limiting nephrotoxins, cautious use of corticosteroids, renal shielding during total body irradiation, strict control of blood pressure, and aggressive use of ACE-Is may be of importance in preventing renal complications after HCT for SSc.

  5. Erbium-ion implantation into various crystallographic cuts of Al2O3

    Science.gov (United States)

    Nekvindova, P.; Mackova, A.; Malinsky, P.; Cajzl, J.; Svecova, B.; Oswald, J.; Wilhelm, R. A.

    2015-12-01

    This paper reports on the importance of crystallographic cuts with a different orientation on the luminescent properties and structural changes of Al2O3 implanted with Er+ ions at 190 keV and with a fluence of 1.0 × 1016 cm-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 Al2O3 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 Al2O3 samples had a significant luminescence band at 1530 nm. The best luminescence was repeatedly observed in the cut of Al2O3. The annealing procedure significantly improved the luminescent properties.

  6. Crystallographic structure of Ni-Co coating on the affinity adsorption of histidine-tagged protein.

    Science.gov (United States)

    Chang, Yaw-Jen; Chen, Sheng-Zheng; Ho, Ching-Yuan

    2015-04-01

    The principle of immobilized metal affinity chromatography (IMAC) has been recently implemented for protein microarrays for the study of protein abundance and function. Ni-Co film fabricated by electrodeposition is a novel microarray surface in an alloy type for immobilizing histidine-tagged proteins based on IMAC. In this paper, the effects of crystallographic structures and surface properties of Ni-Co coatings, with and without the annealing process, on the immobilization of histidine-tagged proteins were systematically investigated. The experimental results reveal that the stronger hcp texture, due to a higher Co content, results in better affinity adsorption for histidine-tagged biotin. Nevertheless, the allotropic phase transformation from hcp to fcc, due to the annealing process, leads to the decrease of affinity adsorption. The wettability property and the surface roughness of Ni-Co coating are, however, not important factors. Obviously, the crystallographic structure of Ni-Co coating is the dominant factor for the specific affinity adsorption of histidine-tagged protein.

  7. Reaction temperature variations on the crystallographic state of spinel cobalt aluminate.

    Science.gov (United States)

    Taguchi, Minori; Nakane, Takayuki; Hashi, Kenjiro; Ohki, Shinobu; Shimizu, Tadashi; Sakka, Yoshio; Matsushita, Akiyuki; Abe, Hiroya; Funazukuri, Toshitaka; Naka, Takashi

    2013-05-21

    In this study, we report a rapid and simple technique for obtaining cobalt aluminate having a spinel structure. The products were prepared from a hydroxide precursor synthesized by coprecipitation of cobalt (Co(2+)) and aluminum (Al(3+)) nitrates with an alkaline solution. The chosen precursor enabled low temperature fabrication of cobalt aluminate with a spinel structure by sintering it for 2 hours at low temperatures (>400 °C). Crystallographic and thermal analyses suggest that the low-temperature-sintered products contain Co(3+) ions stabilized by chemisorbed water and/or hydroxide groups, which was not observed for products sintered at temperatures higher than 1000 °C. The color of the products turned from clear blue (Thenard's blue) to dark green when sintering temperatures were below 1000 °C. Magnetic quantities, Curie constants, and Weiss temperatures show a strong dependence on the sintering temperature. These findings suggest that there are mixed valent states, i.e. Co(2+) and Co(3+), and unique cation distributions at the different crystallographic sites in the spinel structure, especially in the products sintered at lower temperatures.

  8. Synthesis of crystallographically oriented olivine aggregates using colloidal processing in a strong magnetic field

    Science.gov (United States)

    Koizumi, Sanae; Suzuki, Tohru S.; Sakka, Yoshio; Yabe, Kosuke; Hiraga, Takehiko

    2016-11-01

    This study develops a fabrication technique to obtain Fe-free and Fe-bearing (Fe:Mg = 1:9) olivine aggregates not only with high density and fine grain size but with crystallographic preferred orientation (CPO). A magnetic field (≤12 T) is applied to synthetic, fine-grained ( 120 nm), olivine particles dispersed in solvent. The alignment of certain crystallographic axes of the particles with respect to a magnetic direction is anticipated due to magnetic anisotropy of olivine. The dispersed particles are gradually consolidated on a porous alumina mold covered with a solid-liquid separation filter during drainage of the solvent. The resultant aligned consolidated aggregate is then isostatically pressed and vacuum sintered. We find that (1) preparation of fully reacted olivine particles, with less propensity to coalesce; (2) preparation of a suspension with highly dispersed particles; and (3) application of a certain strength of the magnetic field are essential to obtain well-sintered and well-aligned aggregates. High density (i.e., olivine aggregates were successfully synthesized with uniaxially aligned a- and c-axes, respectively. Attempts to uniaxially align the magnetization hard axis and to triaxially align Fe-bearing olivine by rotating the suspension in the magnetic field succeeded in obtaining weakly developed CPO aggregates.

  9. Crystallographic and electronic properties of AlCrN films that absorb visible light

    Science.gov (United States)

    Tatemizo, N.; Imada, S.; Miura, Y.; Nishio, K.; Isshiki, T.

    2017-05-01

    We investigate the crystallographic and electronic properties of wurtzite Cr-doped AlN (AlCrN) films (Cr ≤12.0%) that absorb visible light. We confirmed that the films consist of wurtzite columnar single crystals that are densely packed, c-axis oriented, and exhibit a random rotation along the a-axis in plane by using transmission electron microscopy. The oxidation state of Cr was found to be 3+ using Cr K-edge X-ray absorption near edge structure, which implies that Cr can be a substitute for Al3+ in AlN. The first nearest neighbor distances estimated using Cr K-edge extended X-ray absorption fine structure (EXAFS) were found to be nearly isotropic for incident light with electric fields that are parallel and perpendicular to the plane. The results of ab initio lattice relaxation calculations for the model of wurtzite Al1-xCrxN supercell where Cr replaces Al support the EXAFS results. The calculations for the model showed that additional energy bands are formed in the band gap of AlN, in which the Fermi energy (EF) is present. As expected from the calculation results, the electrical conductivity increases with increase in the Cr concentration, implying that the density of states at EF increases monotonically. From these results, we can conclude that AlCrN films are an intermediate band material with respect to their crystallographic and electric properties.

  10. Determination of precise crystallographic directions for mask alignment in wet bulk micromachining for MEMS

    Science.gov (United States)

    Singh, Sajal Sagar; Pal, Prem; Pandey, Ashok Kumar; Xing, Yan; Sato, Kazuo

    2016-12-01

    In wet bulk micromachining, the etching characteristics are orientation dependent. As a result, prolonged etching of mask openings of any geometric shape on both Si{100} and Si{110} wafers results in a structure defined by the slowest etching planes. In order to fabricate microstructures with high dimensional accuracy, it is vital to align the mask edges along the crystal directions comprising of these slowest etching planes. Thus, precise alignment of mask edges is important in micro/nano fabrication. As a result, the determination of accurate crystal directions is of utmost importance and is in fact the first step to ensure dimensionally accurate microstructures for improved performance. In this review article, we have presented a comprehensive analysis of different techniques to precisely determine the crystallographic directions. We have covered various techniques proposed in the span of more than two decades to determine the crystallographic directions on both Si{100} and Si{110} wafers. Apart from a detailed discussion of each technique along with their design and implementation, we have provided a critical analysis of the associated constraints, benefits and shortcomings. We have also summed up the critical aspects of each technique and presented in a tabular format for easy reference for readers. This review article comprises of an exhaustive discussion and is a handy reference for researchers who are new in the field of wet anisotropic etching or who want to get abreast with the techniques of determination of crystal directions.

  11. Conformation-changing aggregation in hydroxyacetone: a combined low-temperature FTIR, jet, and crystallographic study.

    Science.gov (United States)

    Sharma, Archna; Reva, Igor; Fausto, Rui; Hesse, Susanne; Xue, Zhifeng; Suhm, Martin A; Nayak, Susanta K; Sathishkumar, Ranganthan; Pal, Rumpa; Row, Tayur N Guru

    2011-12-21

    Aggregation in hydroxyacetone (HA) is studied using low-temperature FTIR, supersonic jet expansion, and X-ray crystallographic (in situ cryocrystallization) techniques. Along with quantum chemical methods (MP2 and DFT), the experiments unravel the conformational preferences of HA upon aggregation to dimers and oligomers. The O-H···O═C intramolecular hydrogen bond present in the gas-phase monomer partially opens upon aggregation in supersonic expansions, giving rise to intermolecular cooperatively enhanced O-H···O-H hydrogen bonds in competition with isolated O-H···O═C hydrogen bonds. On the other hand, low-temperature IR studies on the neat solid and X-ray crystallographic data reveal that HA undergoes profound conformational changes upon crystallization, with the HOCC dihedral angle changing from ~0° in the gas phase to ~180° in the crystalline phase, hence giving rise to a completely new conformation. These conclusions are supported by theoretical calculations performed on the geometry derived from the crystalline phase. © 2011 American Chemical Society

  12. The fourth crystallographic closest packing unveiled in the gold nanocluster crystal

    Science.gov (United States)

    Gan, Zibao; Chen, Jishi; Wang, Juan; Wang, Chengming; Li, Man-Bo; Yao, Chuanhao; Zhuang, Shengli; Xu, An; Li, Lingling; Wu, Zhikun

    2017-03-01

    Metal nanoclusters have recently attracted extensive interest not only for fundamental scientific research, but also for practical applications. For fundamental scientific research, it is of major importance to explore the internal structure and crystallographic arrangement. Herein, we synthesize a gold nanocluster whose composition is determined to be Au60S6(SCH2Ph)36 by using electrospray ionization mass spectrometry and single crystal X-ray crystallography (SCXC). SCXC also reveals that Au60S6(SCH2Ph)36 consists of a fcc-like Au20 kernel protected by a pair of giant Au20S3(SCH2Ph)18 staple motifs, which contain 6 tetrahedral-coordinate μ4-S atoms not previously reported in the Au-S interface. Importantly, the fourth crystallographic closest-packed pattern, termed 6H left-handed helical (6HLH) arrangement, which results in the distinct loss of solid photoluminescence of amorphous Au60S6(SCH2Ph)36, is found in the crystals of Au60S6(SCH2Ph)36. The solvent-polarity-dependent solution photoluminescence is also demonstrated. Overall, this work provides important insights about the structure, Au-S bonding and solid photoluminescence of gold nanoclusters.

  13. Evaluating Free Energies of Binding and Conservation of Crystallographic Waters Using SZMAP.

    Science.gov (United States)

    Bayden, Alexander S; Moustakas, Demetri T; Joseph-McCarthy, Diane; Lamb, Michelle L

    2015-08-24

    The SZMAP method computes binding free energies and the corresponding thermodynamic components for water molecules in the binding site of a protein structure [ SZMAP, 1.0.0 ; OpenEye Scientific Software Inc. : Santa Fe, NM, USA , 2011 ]. In this work, the ability of SZMAP to predict water structure and thermodynamic stability is examined for the X-ray crystal structures of a series of protein-ligand complexes. SZMAP results correlate with higher-level replica exchange thermodynamic integration double decoupling calculations of the absolute free energy of bound waters in the test set complexes. In addition, SZMAP calculations show good agreement with experimental data in terms of water conservation (across multiple crystal structures) and B-factors over a subset of the test set. In particular, the SZMAP neutral entropy difference term calculated at crystallographic water positions within each of the complex structures correlates well with whether that crystallographic water is conserved or displaceable. Furthermore, the calculated entropy of the water probe relative to the continuum shows a significant degree of correlation with the B-factors associated with the oxygen atoms of the water molecules. Taken together, these results indicate that SZMAP is capable of quantitatively predicting water positions and their energetics and is potentially a useful tool for determining which waters to attempt to displace, maintain, or build in through water-mediated interactions when evolving a lead series during a drug discovery program.

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

    Science.gov (United States)

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

    2017-01-01

    The evolution of microstructure and crystallographic texture has been investigated in double-sided friction stir welded microalloyed steel, using electron backscatter diffraction (EBSD). The microstructure analyses show that the center of stirred zone reached a temperature between Ac1 and Ac3 during FSW, resulting in a dual-phase austenitic/ ferritic microstructure. The temperatures in the thermo-mechanically affected zone and the overlapped area between the first and second weld pass did not exceed the Ac1. The shear generated by the rotation probe occurs in austenitic/ferritic phase field where the austenite portion of the microstructure is transformed to a bainitic ferrite, on cooling. Analysis of crystallographic textures with regard to shear flow lines generated by the probe tool shows the dominance of simple shear components across the whole weld. The austenite texture at Ac1 - Ac3 is dominated by the B { {1bar{1}2} }stirred zone and the ferrites in the thermo-mechanically affected zones and the overlapped area underwent shear deformation with textures dominated by the D1 { {bar{1}bar{1}2} }weld pass. This is due to continuous dynamic strain-induced recrystallization as a result of simultaneous severe shear deformation and drastic undercooling.

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

    Energy Technology Data Exchange (ETDEWEB)

    Converse, Matthew I., E-mail: mconverse85@yahoo.com; Fullwood, David T.

    2013-09-15

    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.

  16. 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)

  17. The Structural Biology Center 19ID undulator beamline: facility specifications and protein crystallographic results.

    Science.gov (United States)

    Rosenbaum, Gerd; Alkire, Randy W; Evans, Gwyndaf; Rotella, Frank J; Lazarski, Krzystof; Zhang, Rong Guang; Ginell, Stephan L; Duke, Norma; Naday, Istvan; Lazarz, Jack; Molitsky, Michael J; Keefe, Lisa; Gonczy, John; Rock, Larry; Sanishvili, Ruslan; Walsh, Martin A; Westbrook, Edwin; Joachimiak, Andrzej

    2006-01-01

    The 19ID undulator beamline of the Structure Biology Center has been designed and built to take full advantage of the high flux, brilliance and quality of X-ray beams delivered by the Advanced Photon Source. The beamline optics are capable of delivering monochromatic X-rays with photon energies from 3.5 to 20 keV (3.5-0.6 A wavelength) with fluxes up to 8-18 x 10(12) photons s(-1) (depending on photon energy) onto cryogenically cooled crystal samples. The size of the beam (full width at half-maximum) at the sample position can be varied from 2.2 mm x 1.0 mm (horizontal x vertical, unfocused) to 0.083 mm x 0.020 mm in its fully focused configuration. Specimen-to-detector distances of between 100 mm and 1500 mm can be used. The high flexibility, inherent in the design of the optics, coupled with a kappa-geometry goniometer and beamline control software allows optimal strategies to be adopted in protein crystallographic experiments, thus maximizing the chances of their success. A large-area mosaic 3 x 3 CCD detector allows high-quality diffraction data to be measured rapidly to the crystal diffraction limits. The beamline layout and the X-ray optical and endstation components are described in detail, and the results of representative crystallographic experiments are presented.

  18. Mode decomposition based on crystallographic symmetry in the band-unfolding method

    Science.gov (United States)

    Ikeda, Yuji; Carreras, Abel; Seko, Atsuto; Togo, Atsushi; Tanaka, Isao

    2017-01-01

    The band-unfolding method is widely used to calculate the effective band structures of a disordered system from its supercell model. The unfolded band structures show the crystallographic symmetry of the underlying structure, where the difference of chemical components and the local atomic relaxation are ignored. However, it has still been difficult to decompose the unfolded band structures into the modes based on the crystallographic symmetry of the underlying structure, and therefore detailed analyses of the unfolded band structures have been restricted. In this study, a procedure to decompose the unfolded band structures according to the small representations (SRs) of the little groups is developed. The decomposition is performed using the projection operators for SRs derived from the group representation theory. The current method is employed to investigate the phonon band structure of disordered face-centered-cubic Cu0.75Au0.25 , which has large variations of atomic masses and force constants among the atomic sites due to the chemical disorder. In the unfolded phonon band structure, several peculiar behaviors such as discontinuous and split branches are found in the decomposed modes corresponding to specific SRs. They are found to occur because different combinations of the chemical elements contribute to different regions of frequency.

  19. Effects of the Scientific Argumentation Based Learning Process on Teaching the Unit of Cell Division and Inheritance to Eighth Grade Students

    Science.gov (United States)

    Balci, Ceyda; Yenice, Nilgun

    2016-01-01

    The aim of this study is to analyse the effects of scientific argumentation based learning process on the eighth grade students' achievement in the unit of "cell division and inheritance". It also deals with the effects of this process on their comprehension about the nature of scientific knowledge, their willingness to take part in…

  20. Convergent synthesis of a tetrasaccharide repeating unit of the O-specific polysaccharide from the cell wall lipopolysaccharide of Azospirillum brasilense strain Sp7

    Directory of Open Access Journals (Sweden)

    Pintu Kumar Mandal

    2014-01-01

    Full Text Available A straightforward convergent synthesis has been carried out for the tetrasaccharide repeating unit of the O-specific cell wall lipopolysaccharide of the strain Sp7 of Azospirillum brasilense. The target tetrasaccharide has been synthesized from suitably protected monosaccharide intermediates in 42% overall yield in seven steps by using a [2 + 2] block glycosylation approach.

  1. Crystallization and preliminary crystallographic studies of the metalloglycoprotein esterase A4 using a baculovirus expression system

    Energy Technology Data Exchange (ETDEWEB)

    Hiraki, Toshiki [Protein Design Laboratory, Yokohama City University, 1-7-29 Suehiro, Tsurumi, Yokohama 230-0045 (Japan); Shibayama, Naoya [Department of Physiology, Division of Biophysics, Jichi Medical University, 3311-1 Yakushiji, Shimotsuke, Tochigi 329-0498 (Japan); Yoon, Young-Ho [Protein Design Laboratory, Yokohama City University, 1-7-29 Suehiro, Tsurumi, Yokohama 230-0045 (Japan); Yun, Kyung-Mook [Department of Physiology, Division of Biophysics, Jichi Medical University, 3311-1 Yakushiji, Shimotsuke, Tochigi 329-0498 (Japan); Hamamoto, Toshiro [Department of Biochemistry, Jichi Medical University, 3311-1 Yakushiji, Shimotsuke, Tochigi 329-0498 (Japan); Tame, Jeremy R. H.; Park, Sam-Yong, E-mail: park@tsurumi.yokohama-cu.ac.jp [Protein Design Laboratory, Yokohama City University, 1-7-29 Suehiro, Tsurumi, Yokohama 230-0045 (Japan)

    2007-09-01

    Esterase A4 (EA4) is a timer protein found in diapause eggs of the silkworm Bombyx mori. The gene for this metalloglycoprotein was cloned from B. mori eggs and expressed using a baculovirus expression system in silkworm pupae. Crystals of the purified protein have been grown that diffract to beyond 2.1 Å resolution at 100 K using synchrotron radiation. Esterase A4 (EA4) is a timer protein found in diapause eggs of the silkworm Bombyx mori. The gene for this metalloglycoprotein was cloned from B. mori eggs and expressed using a baculovirus expression system in silkworm pupae. Crystals of the purified protein have been grown that diffract to beyond 2.1 Å resolution at 100 K using synchrotron radiation. The protein crystals belong to space group P2{sub 1}, with unit-cell parameters a = 47.1, b = 73.9, c = 47.4 Å, β = 104.1°. With one dimer per asymmetric unit, the crystal volume per unit protein weight (V{sub M}) is 2.3 Å{sup 3} Da{sup −1} and the solvent content is 47%.

  2. Crystallographic and magnetic structure of HAVAR under high-pressure using diamond anvil cell (DAC)

    Energy Technology Data Exchange (ETDEWEB)

    Halevy, Itzhak; Haroush, Shlomo; Eisen, Yosef; Silberman, Ido; Moreno, Dany; Hen, Amir; Winterrose, Mike L.; Ghose, Sanjit; Chen, Zhiqiang

    2010-04-01

    Annealed (H1) and cold-rolled (H2) HAVAR has been studied using high-pressure synchrotron X-ray diffraction. A structural phase transformation was discovered at {approx}13 GPa at ambient temperature, transforming from m - 3 m (S.G. 225) to P 63/m m c (S.G. 194) symmetry. The transition was not reversible on pressure release. The low-pressure cubic phase was found to be more compressible than the high-pressure hexagonal phase. Conventional Moessbauer and NFS shows that the HAVAR is not magnetic at room temperature and no splitting is observed. The SQUID indicates a huge difference in the temperature dependence of the magnetic susceptibility between the cold Rolled HAVAR compared to the annealed HAVAR.

  3. Crystallographic and magnetic structure of HAVAR under high-pressure using diamond anvil cell (DAC)

    Energy Technology Data Exchange (ETDEWEB)

    Halevy, Itzhak, E-mail: halevyi@caltech.edu [Nuclear Research Center-Negev (Israel); Haroush, Shlomo [Soreq NRC, NRC Negev (Israel); Eisen, Yosef; Silberman, Ido; Moreno, Dany [Soreq NRC (Israel); Hen, Amir [Ben Gurion Univ., Department of Nuclear Engineering (Israel); Winterrose, Mike L. [Department of Materials Science California Institute of Technology (United States); Ghose, Sanjit; Chen Zhiqiang [Brookhaven National Laboratory, NSLS (United States)

    2010-04-15

    Annealed (H1) and cold-rolled (H2) HAVAR has been studied using high-pressure synchrotron X-ray diffraction. A structural phase transformation was discovered at {approx}13 GPa at ambient temperature, transforming from m - 3 m (S.G. 225) to P 63/m m c (S.G. 194) symmetry. The transition was not reversible on pressure release. The low-pressure cubic phase was found to be more compressible than the high-pressure hexagonal phase. Conventional Moessbauer and NFS shows that the HAVAR is not magnetic at room temperature and no splitting is observed. The SQUID indicates a huge difference in the temperature dependence of the magnetic susceptibility between the cold Rolled HAVAR compared to the annealed HAVAR.

  4. Invasive fungal infection among hematopoietic stem cell transplantation patients with mechanical ventilation in the intensive care unit

    Directory of Open Access Journals (Sweden)

    Hung Chen-Yiu

    2012-02-01

    Full Text Available Abstract Background Invasive fungal infection (IFI is associated with high morbidity and high mortality in hematopoietic stem cell transplantation (HSCT patientsThe purpose of this study was to assess the characteristics and outcomes of HSCT patients with IFIs who are undergoing MV at a single institution in Taiwan. Methods We performed an observational retrospective analysis of IFIs in HSCT patients undergoing mechanical ventilation (MV in an intensive care unit (ICU from the year 2000 to 2009. The characteristics of these HSCT patients and risk factors related to IFIs were evaluated. The status of discharge, length of ICU stay, date of death and cause of death were also recorded. Results There were 326 HSCT patients at the Linkou Chang-Gung Memorial Hospital (Taipei, Taiwan during the study period. Sixty of these patients (18% were transferred to the ICU and placed on mechanical ventilators. A total of 20 of these 60 patients (33% had IFIs. Multivariate analysis indicated that independent risk factors for IFI were admission to an ICU more than 40 days after HSCT, graft versus host disease (GVHD, and high dose corticosteroid (p p = 0.676. Conclusion There was a high incidence of IFIs in HSCT patients requiring MV in the ICU in our study cohort. The independent risk factors for IFI are ICU admission more than 40 days after HSCT, GVHD, and use of high-dose corticosteroid.

  5. Outcome of Recipients of Hematopoietic Stem Cell Transplants Who Require Intensive Care Unit Support: A Single Institution Experience.

    Science.gov (United States)

    Galindo-Becerra, Samantha; Labastida-Mercado, Nancy; Rosales-Padrón, Jaime; García-Chavez, Jessica; Soto-Vega, Elena; Rivadeneyra-Espinoza, Liliana; León-Peña, Andres A; Fernández-Lara, Danitza; Dominguez-Cid, Monica; Anthon-Méndez, Javier; Arizpe-Bravo, Daniel; Ruiz-Delgado, Guillermo J; Ruiz-Argüelles, Guillermo J

    2015-01-01

    Admission to the intensive care unit (ICU) of a patient who has been grafted with hematopoietic stem cells is a serious event, but the role of the ICU in this setting remains controversial. Data were analyzed from patients who underwent autologous or allogeneic bone marrow transplantation at the Centro de Hematología y Medicina Interna de Puebla, México, between May 1993 and October 2014. In total, 339 patients were grafted: 150 autografts and 189 allografts; 68 of the grafted patients (20%) were admitted to the ICU after transplantation: 27% of the allografted and 11% of the autografted patients (p = 0.2). Two of 17 autografted patients (12%) and 5 of 51 allografted patients (10%) survived. All patients who required insertion of an endotracheal tube died, whereas 7 of 11 patients without invasive mechanical ventilation survived (p = 0.001). Only 10% of the grafted patients survived their stay in the ICU; this figure is lower than those reported from other centers and may reflect several facts, varying from the quality of the ICU support to ICU admission criteria to the initial management of all the grafts in an outpatient setting, which could somehow delay the arrival of patients to the hospital. © 2015 S. Karger AG, Basel.

  6. Compact Design of 10 kW Proton Exchange Membrane Fuel Cell Stack Systems with Microcontroller Units

    Directory of Open Access Journals (Sweden)

    Hsiaokang Ma

    2014-04-01

    Full Text Available In this study, fuel, oxidant supply and cooling systems with microcontroller units (MCU are developed in a compact design to fit two 5 kW proton exchange membrane fuel cell (PEMFC stacks. At the initial stage, the testing facility of the system has a large volume (2.0 m × 2.0 m × 1.5 m with a longer pipeline and excessive control sensors for safe testing. After recognizing the performance and stability of stack, the system is redesigned to fit in a limited space (0.4 m × 0.5 m × 0.8 m. Furthermore, the stack performance is studied under different hydrogen recycling modes. Then, two similar 5 kW stacks are directly coupled with diodes to obtain a higher power output and safe operation. The result shows that the efficiency of the 5 kW stack is 43.46% with a purge period of 2 min with hydrogen recycling and that the hydrogen utilization rate µf is 66.31%. In addition, the maximum power output of the twin-coupled module (a power module with two stacks in electrical cascade/parallel arrangement is 9.52 kW.

  7. Phase coexistence calculations via a unit-cell Gibbs ensemble formalism for melts of reversibly bonded block copolymers

    Science.gov (United States)

    Mester, Zoltan; Lynd, Nathaniel; Fredrickson, Glenn

    2013-03-01

    Melts of block copolymer blends can exhibit coexistence between compositionally and morphologically distinct phases. We derived a unit-cell approach for a field theoretic Gibbs ensemble formalism to rapidly map out such coexistence regions. We also developed a canonical ensemble model for the reversible reaction of supramolecular polymers and integrated it into the Gibbs ensemble scheme. This creates a faster method for generating phase diagrams in complex supramolecular systems than the usual grand canonical ensemble method and allows us to specify the system in experimentally accessible volume fractions rather than chemical potentials. The integrated approach is used to calculate phase diagrams for AB diblock copolymers reversibly reacting with B homopolymers to form a new diblocks we term ``ABB.'' For our case, we use a diblock that is sixty percent A monomer and a homopolymer that is the same length as the diblock. In the limits of infinite reaction favorability (large equilibrium constant), the system approaches cases of an ABB diblock-B homopolymer blend when the AB diblock is the limiting reactant and AB diblock-ABB diblock blend when the homopolymer is the limiting reactant. As reaction favorability is decreased, the phase boundaries shift towards higher homopolymer compositions so that sufficient reaction can take place to produce the ABB diblock that has a deciding role stabilizing the observed phases.

  8. Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization.

    Science.gov (United States)

    Elking, Dennis M

    2016-08-15

    New equations for torque and atomic force are derived for use in flexible molecule force fields with atomic multipoles. The expressions are based on Cartesian tensors with arbitrary multipole rank. The standard method for rotating Cartesian tensor multipoles and calculating torque is to first represent the tensor with n indexes and 3(n) redundant components. In this work, new expressions for directly rotating the unique (n + 1)(n + 2)/2 Cartesian tensor multipole components Θpqr are given by introducing Cartesian tensor rotation matrix elements X(R). A polynomial expression and a recursion relation for X(R) are derived. For comparison, the analogous rotation matrix for spherical tensor multipoles are the Wigner functions D(R). The expressions for X(R) are used to derive simple equations for torque and atomic force. The torque and atomic force equations are applied to the geometry optimization of small molecule crystal unit cells. In addition, a discussion of computational efficiency as a function of increasing multipole rank is given for Cartesian tensors. © 2016 Wiley Periodicals, Inc.

  9. Corrective Action Plan for Corrective Action Unit 261: Area 25 Test Cell A Leachfield System, Nevada Test Site, Nevada

    Energy Technology Data Exchange (ETDEWEB)

    T. M. Fitzmaurice

    2000-08-01

    This Corrective Action Plan (CAP) has been prepared for the Corrective Action Unit (CAU)261 Area 25 Test Cell A Leachfield System in accordance with the Federal Facility and Consent Order (Nevada Division of Environmental Protection [NDEP] et al., 1996). This CAP provides the methodology for implementing the approved corrective action alternative as listed in the Corrective Action Decision Document (U.S. Department of Energy, Nevada Operations Office, 1999). Investigation of CAU 261 was conducted from February through May of 1999. There were no Constituents of Concern (COCs) identified at Corrective Action Site (CAS) 25-05-07 Acid Waste Leach Pit (AWLP). COCs identified at CAS 25-05-01 included diesel-range organics and radionuclides. The following closure actions will be implemented under this plan: Because COCs were not found at CAS 25-05-07 AWLP, no action is required; Removal of septage from the septic tank (CAS 25-05-01), the distribution box and the septic tank will be filled with grout; Removal of impacted soils identified near the initial outfall area; and Upon completion of this closure activity and approval of the Closure Report by NDEP, administrative controls, use restrictions, and site postings will be used to prevent intrusive activities at the site.

  10. Single-stranded DNA bound to bacterial cold-shock proteins: preliminary crystallographic and Raman analysis.

    Science.gov (United States)

    Bienert, Ralf; Zeeb, Markus; Dostál, Lubomir; Feske, Anette; Magg, Christine; Max, Klaas; Welfle, Heinz; Balbach, Jochen; Heinemann, Udo

    2004-04-01

    The cold-shock response has been described for several bacterial species. It is characterized by distinct changes in intracellular protein patterns whereby a set of cold-shock-inducible proteins become abundant. The major cold-shock proteins of Bacillus subtilis (Bs-CspB) and Bacillus caldolyticus (Bc-Csp) are small oligonucleotide/oligosaccharide-binding (OB) fold proteins that have been described as binding single-stranded nucleic acids. Bs-CspB (Mr = 7365) and Bc-Csp (Mr = 7333) were crystallized in the presence of the deoxyhexanucleotide (dT)6. Crystals of (dT)6 with Bs-CspB grew in the orthorhombic space group C222(1), with unit-cell parameters a = 49.0, b = 53.2, c = 77.0 A. Crystals with Bc-Csp grew in the primitive orthorhombic space group P2(1)2(1)2, with unit-cell parameters a = 74.3, b = 64.9, c = 31.2 A. These crystals diffract to maximal resolutions of 1.78 and 1.29 A, respectively. The presence of protein and DNA in the crystals was demonstrated by Raman spectroscopy.

  11. Crystallization and preliminary crystallographic analysis of d-alanine-d-alanine ligase from Streptococcus mutans

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Yong-Zhi; Sheng, Yu [Institute for Nanobiomedical Technology and Membrane Biology, West China Hospital, Sichuan University, Chengdu 610065, Sichuan (China); Li, Lan-Fen [National Laboratory of Protein Engineering and Plant Genetic Engineering, College of Life Sciences, Peking University, Beijing 100871 (China); Tang, De-Wei [Institute for Nanobiomedical Technology and Membrane Biology, West China Hospital, Sichuan University, Chengdu 610065, Sichuan (China); Liu, Xiang-Yu [National Laboratory of Protein Engineering and Plant Genetic Engineering, College of Life Sciences, Peking University, Beijing 100871 (China); Zhao, Xiaojun, E-mail: zhaoxj@scu.edu.cn [Institute for Nanobiomedical Technology and Membrane Biology, West China Hospital, Sichuan University, Chengdu 610065, Sichuan (China); Liang, Yu-He, E-mail: zhaoxj@scu.edu.cn; Su, Xiao-Dong [National Laboratory of Protein Engineering and Plant Genetic Engineering, College of Life Sciences, Peking University, Beijing 100871 (China); Institute for Nanobiomedical Technology and Membrane Biology, West China Hospital, Sichuan University, Chengdu 610065, Sichuan (China)

    2007-09-01

    A potential target for antibiotic drug design, d-alanine-d-alanine ligase from S. mutans, was expressed in E. coli, purified and crystallized. Diffraction data were collected to 2.4 Å resolution. d-Alanine-d-alanine ligase is encoded by the gene ddl (SMU-599) in Streptococcus mutans. This ligase plays a very important role in cell-wall biosynthesis and may be a potential target for drug design. To study the structure and function of this ligase, the gene ddl was amplified from S. mutans genomic DNA and cloned into the expression vector pET28a. The protein was expressed in soluble form in Escherichia coli strain BL21 (DE3). Homogeneous protein was obtained using a two-step procedure consisting of Ni{sup 2+}-chelating and size-exclusion chromatography. Purified protein was crystallized and the cube-shaped crystal diffracted to 2.4 Å. The crystal belongs to space group P3{sub 1}21 or P3{sub 2}21, with unit-cell parameters a = b = 79.50, c = 108.97 Å. There is one molecule per asymmetric unit.

  12. Expression and crystallographic studies of the Arabidopsis thaliana GDP-D-mannose pyrophosphorylase VTC1.

    Science.gov (United States)

    Zhao, Shun; Liu, Lin

    2016-10-01

    GDP-D-mannose pyrophosphorylase catalyzes the production of GDP-D-mannose, an intermediate product in the plant ascorbic acid (AsA) biosynthetic pathway. This enzyme is a key regulatory target in AsA biosynthesis and is encoded by VITAMIN C DEFECTIVE 1 (VTC1) in the Arabidopsis thaliana genome. Here, recombinant VTC1 was expressed, purified and crystallized. Diffraction data were obtained from VTC1 crystals grown in the absence and presence of substrate using X-rays. The ligand-free VTC1 crystal diffracted X-rays to 3.3 Å resolution and belonged to space group R32, with unit-cell parameters a = b = 183.6, c = 368.5 Å, α = β = 90, γ = 120°; the crystal of VTC1 in the presence of substrate diffracted X-rays to 1.75 Å resolution and belonged to space group P21, with unit-cell parameters a = 70.8, b = 83.9, c = 74.5 Å, α = γ = 90.0, β = 114.9°.

  13. Novel web-based real-time dashboard to optimize recycling and use of red cell units at a large multi-site transfusion service

    Directory of Open Access Journals (Sweden)

    Christopher Sharpe

    2014-01-01

    Full Text Available Background: Effective blood inventory management reduces outdates of blood products. Multiple strategies have been employed to reduce the rate of red blood cell (RBC unit outdate. We designed an automated real-time web-based dashboard interfaced with our laboratory information system to effectively recycle red cell units. The objective of our approach is to decrease RBC outdate rates within our transfusion service. Methods: The dashboard was deployed in August 2011 and is accessed by a shortcut that was placed on the desktops of all blood transfusion services computers in the Capital District Health Authority region. It was designed to refresh automatically every 10 min. The dashboard provides all vital information on RBC units, and implemented a color coding scheme to indicate an RBC unit′s proximity to expiration. Results: The overall RBC unit outdate rate in the 7 months period following implementation of the dashboard (September 2011-March 2012 was 1.24% (123 units outdated/9763 units received, compared to similar periods in 2010-2011 and 2009-2010: 2.03% (188/9395 and 2.81% (261/9220, respectively. The odds ratio of a RBC unit outdate postdashboard (2011-2012 compared with 2010-2011 was 0.625 (95% confidence interval: 0.497-0.786; P < 0.0001. Conclusion: Our dashboard system is an inexpensive and novel blood inventory management system which was associated with a significant reduction in RBC unit outdate rates at our institution over a period of 7 months. This system, or components of it, could be a useful addition to existing RBC management systems at other institutions.

  14. 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.

  15. Herd management and social variables associated with bulk tank somatic cell count in dairy herds in the eastern United States.

    Science.gov (United States)

    Schewe, R L; Kayitsinga, J; Contreras, G A; Odom, C; Coats, W A; Durst, P; Hovingh, E P; Martinez, R O; Mobley, R; Moore, S; Erskine, R J

    2015-11-01

    The ability to reduce somatic cell counts (SCC) and improve milk quality depends on the effective and consistent application of established mastitis control practices. The US dairy industry continues to rely more on nonfamily labor to perform critical tasks to maintain milk quality. Thus, it is important to understand dairy producer attitudes and beliefs relative to management practices, as well as employee performance, to advance milk quality within the changing structure of the dairy industry. To assess the adoption rate of mastitis control practices in United States dairy herds, as well as assess social variables, including attitudes toward employees relative to mastitis control, a survey was sent to 1,700 dairy farms in Michigan, Pennsylvania, and Florida in January and February of 2013. The survey included questions related to 7 major areas: sociodemographics and farm characteristics, milking proficiency, milking systems, cow environment, infected cow monitoring and treatment, farm labor, and attitudes toward mastitis and related antimicrobial use. The overall response rate was 41% (21% in Florida, 39% in Michigan, and 45% in Pennsylvania). Herd size ranged from 9 to 5,800 cows. Self-reported 3-mo geometric mean bulk tank SCC (BTSCC) for all states was 194,000 cells/mL. Multivariate analysis determined that proven mastitis control practices such as the use of internal teat sealants and blanket dry cow therapy, and not using water during udder preparation before milking, were associated with lower BTSCC. Additionally, farmer and manager beliefs and attitudes, including the perception of mastitis problems and the threshold of concern if BTSCC is above 300,000 cells/mL, were associated with BTSCC. Ensuring strict compliance with milking protocols, giving employees a financial or other penalty if BTSCC increased, and a perceived importance of reducing labor costs were negatively associated with BTSCC in farms with nonfamily employees. These findings highlight the

  16. Uniting Electron Crystallography and Powder Diffraction

    CERN Document Server

    Shankland, Kenneth; Meshi, Louisa; Avilov, Anatoly; David, William

    2012-01-01

    The polycrystalline and nanocrystalline states play an increasingly important role in exploiting the properties of materials, encompassing applications as diverse as pharmaceuticals, catalysts, solar cells and energy storage. A knowledge of the three-dimensional atomic and molecular structure of materials is essential for understanding and controlling their properties, yet traditional single-crystal X-ray diffraction methods lose their power when only polycrystalline and nanocrystalline samples are available. It is here that powder diffraction and single-crystal electron diffraction techniques take over, substantially extending the range of applicability of the crystallographic principles of structure determination.  This volume, a collection of teaching contributions presented at the Crystallographic Course in Erice in 2011, clearly describes the fundamentals and the state-of-the-art of powder diffraction and electron diffraction methods in materials characterisation, encompassing a diverse range of discipl...

  17. Crystallization and preliminary crystallographic study of cucurmosin, a ribosome-inactivating protein from the sarcocarp of Cucurbita moschata.

    Science.gov (United States)

    Chen, M; Ye, X; Cai, J; Lin, Y

    2000-05-01

    Cucurmosin, a ribosome-inactivating protein purified from pumpkin, the sarcocarp of Cucurbita moschata, has been crystallized using polyethylene glycol as a precipitant. The crystals belong to space group P2(1)2(1)2(1) and have unit-cell parameters a = 41.91, b = 59. 48, c = 98.78 A. There is one molecule in the asymmetric unit. The diffraction data to 3.0 A resolution were collected on a MAR Research image-plate detector.

  18. Silicon Nanowire/Polymer Hybrid Solar Cell-Supercapacitor: A Self-Charging Power Unit with a Total Efficiency of 10.5.

    Science.gov (United States)

    Liu, Ruiyuan; Wang, Jie; Sun, Teng; Wang, Mingjun; Wu, Changsheng; Zou, Haiyang; Song, Tao; Zhang, Xiaohong; Lee, Shuit-Tong; Wang, Zhong Lin; Sun, Baoquan

    2017-07-12

    An integrated self-charging power unit, combining a hybrid silicon nanowire/polymer heterojunction solar cell with a polypyrrole-based supercapacitor, has been demonstrated to simultaneously harvest solar energy and store it. By efficiency enhancement of the hybrid nanowire solar cells and a dual-functional titanium film serving as conjunct electrode of the solar cell and supercapacitor, the integrated system is able to yield a total photoelectric conversion to storage efficiency of 10.5%, which is the record value in all the integrated solar energy conversion and storage system. This system may not only serve as a buffer that diminishes the solar power fluctuations from light intensity, but also pave its way toward cost-effective high efficiency self-charging power unit. Finally, an integrated device based on ultrathin Si substrate is demonstrated to expand its feasibility and potential application in flexible energy conversion and storage devices.

  19. Ammonia concentration and bacterial evaluation of feline whole blood and packed red blood cell units stored for transfusion

    Directory of Open Access Journals (Sweden)

    Eva Spada

    2014-10-01

    Full Text Available Ammonia concentrations increase in human, canine and equine WB and PRBC units during storage. The aim of this study was to determine the effect of storage on ammonia concentration in feline WB and PRBC units stored in a veterinary blood bank and to evaluate possible correlations with bacterial contamination. Ammonia concentration was evaluated in 15 WB units and 2 PRBC units on day 1 and at the end of storage after 35 and 42 days, respectively. In an additional 5 WB units and 4 PRBC units ammonia concentrations were determined daily until the day the normal reference range was exceeded and then weekly to the end of storage. All units were evaluated for bacterial contamination. Ammonia increased markedly during storage as a linear function over time. On the 35th and 42th day of storage at 4±2°C mean±SD ammonia concentration reached 909±158 µg/dl and 1058±212 µg/dl in WB and PRBC units, respectively. Bacterial culture was negative in all units. High ammonia concentrations in stored WB and PRBC units could result in toxicity, particularly in feline recipients with liver failure, portosystemic shunts or those receiving large transfusion volumes. Clinical in vivo studies evaluating the effects on recipients should be performed.

  20. Parvovirus B19 promoter at map unit 6 confers autonomous replication competence and erythroid specificity to adeno-associated virus 2 in primary human hematopoietic progenitor cells.

    Science.gov (United States)

    Wang, X S; Yoder, M C; Zhou, S Z; Srivastava, A

    1995-01-01

    The pathogenic human parvovirus B19 is an autonomously replicating virus with a remarkable tropism for human erythroid progenitor cells. Although the target cell specificity for B19 infection has been suggested to be mediated by the erythrocyte P-antigen receptor (globoside), a number of nonerythroid cells that express this receptor are nonpermissive for B19 replication. To directly test the role of expression from the B19 promoter at map unit 6 (B19p6) in the erythroid cell specificity of B19, we constructed a recombinant adeno-associated virus 2 (AAV), in which the authentic AAV promoter at map unit 5 (AAVp5) was replaced by the B19p6 promoter. Although the wild-type (wt) AAV requires a helper virus for its optimal replication, we hypothesized that inserting the B19p6 promoter in a recombinant AAV would permit autonomous viral replication, but only in erythroid progenitor cells. In this report, we provide evidence that the B19p6 promoter is necessary and sufficient to impart autonomous replication competence and erythroid specificity to AAV in primary human hematopoietic progenitor cells. Thus, expression from the B19p6 promoter plays an important role in post-P-antigen receptor erythroid-cell specificity of parvovirus B19. The AAV-B19 hybrid vector system may also prove to be useful in potential gene therapy of human hemoglobinopathies. Images Fig. 2 Fig. 3 Fig. 4 PMID:8618912

  1. Effect of crystallographic orientation on hillock formation in thermally cycled large grain tin films

    Science.gov (United States)

    Koppes, John Patrick

    Tin whiskers and hillocks grow spontaneously from the surfaces of polycrystalline Sn films at room temperature. Whiskers can grow long enough to cause short circuits in electronic devices. We hypothesized that the anisotropies of the crystal structure lead to locally high strain energies that are relieved by the growth of whiskers and hillocks. This research studies hillock formations on large grain Sn-alloy films relative to the crystallographic orientations of the adjacent grains. Large grain films were produced by solidifying 96.5wt% Sn - 3wt% Ag - 0.5wt% Cu solder alloy on a Cu substrate. These surface defects (hillocks) grew predominately at grain boundaries during thermal cycling. The formation of the surface defects between two grains created a pseudo-bi-crystal sample geometry, making it ideal for studying surface defects relative to the local crystallographic orientations and the grains' corresponding anisotropic properties. The crystallographic orientations of the grains were studied with Electron Backscatter Diffraction (EBSD) and Laue micro-diffraction at the Lawrence Berkeley National Laboratory Advanced Light Source. Local orientation studies of the surface defects and the surrounding grains indicated that the surface defects nucleated and grew with low dislocation densities. In addition, the linear surface defect densities along the grain boundaries were measured and observed to change as a function of orientation. The change in linear defect density with respect to orientation was due, in part, to the anisotropy of the coefficient of thermal expansion of β-Sn. In addition, it was important to account for elastic anisotropies. The elastic stresses, strains, and strain energy densities of the microstructures were determined with Object Oriented Finite element analysis. The simulations indicated that during thermal cycling the local stresses exceeded the yield strength. As a result, the highest linear defect densities did not occur at orientations

  2. The peculiarities of the crystallographics modification of a tissues from corpse during putrefactive corpse transformation

    Directory of Open Access Journals (Sweden)

    Fedorova Е.А.

    2013-12-01

    Full Text Available Background. The crystallographic method was used to study the extracts of organs and blood in forensic medicine is not developed yet. However, it is fairly easy to use and does not require additional special equipment, so there is quite promising. Objective. The aim of research are became basis of possibility and effectively to use by thezygraphy method for medico-legal definition of prescription of approach of death by tissue of a corpse during its putrefaction. Methods. Thezygraphy method is used a modification of crystallogramms during dynamics postmortem period for medico-legal definition of prescription of approach of death. Sectional material consisted of the corpses of people who died from violent and nonviolent death in the age range from 18 to 92 years. All the bodies after death were preserved in the same temperature conditions. The tissues from various internal organs: brain, heart, lungs, kidneys, liver, spleen and blood from 30 cadavers were the object of sectional study. There for 939 biological objects were investigated. Results. The article deals with generalization the crystallography (thezigraphy observation of crystallogramms from different tissues extract and blood depending on the different cause of violent and nonviolent death. The main purpose is to identify common crystallogramms features of the extracts of internal organs taken during putrefactive corpse transformation of people who died from various kinds of death. It has been proved that: 1.The typical сrystallogramms were formed from various tissue extracts: blood, brain, heart, lungs, liver, kidneys, spleen in first day after of approach of death, depending on the cause of deaths. 2. In the dynamics of postmortem period and putrefactive transformation of the corpses (first week the dynamic changes occur in crystallographic patterns obtained from extracts of the internal organs, and they can be used to establish the approach of death. Conclusion. The thezygraphy

  3. Effects of Leukoreduction and Storage on Erythrocyte Phosphatidylserine Expression and Eicosanoid Concentrations in Units of Canine Packed Red Blood Cells

    National Research Council Canada - National Science Library

    Muro, S.M; Lee, J.H; Stokes, J.V; Ross, M.K; Archer, T.M; Wills, R.W; Mackin, A.J; Thomason, J.M

    2017-01-01

    ...) expression and eicosanoid concentrations. Hypothesis/Objectives To determine the effects of leukoreduction on erythrocyte PS expression and eicosanoid concentrations in stored units of canine pRBCs...

  4. Sensitization of prostate cancer cell lines to 5-fluorocytosine induced by a replication incompetent adenoviral vector carrying a cytosine deaminase transcription unit

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    AIM: To investigate the efficiency of cytosine deaminase adenoviral/5-fluorocytosine system on prostate cancer cell lines. METHODS: Cell culture, infectivity test and sensitivity test, observing the bystander effect and animal model experiment were carried out. RESULTS: All the established prostate cancer cell lines were eventually infectable, but ratio of vector/cell and time of exposed at which infection occurs was dependent on the cell lines. The expression of transfered cytosine deaminase gene peaked at different days, but persisted beyond 11 days. The prostate cell lines were sensitized to the 5-fluorocytosine by infection with the cytosine deaminase gene adenoviral vector, and only 5% of the LNCap and 10% of the RM-1 cells infected were required for 100% cell death. In the animal model, there was significant eradiation of tumor growth at the ratio of 400 vector particles/cell and with the systematic treatment of 5-fluorocytosine. CONCLUSION: The adenoviral vector carrying a cytosine deaminase transcription unit can sensitize the prostate cancer cell lines to 5-fluorocytosine, and the system can significantly inhibit the growth of prostatic tumor in mice.

  5. CKbeta8-1 alters expression of cyclin E in colony forming units-granulocyte macrophage (CFU-GM) lineage from human cord blood CD34+ cells.

    Science.gov (United States)

    Noh, Eui Kyu; Ra, Jae Sun; Lee, Seong Ae; Kwon, Byoung S; Han, In Seob

    2005-12-31

    A C6 beta-chemokine, CKbeta8-1, suppressed the colony formation of CD34+ cells of human cord blood (CB). Molecular mechanisms involved in CKbeta8-1-medicated suppression of colony formation of CD34+ cells are not known. To address this issue, the level of various G1/S cell cycle regulating proteins in CKbeta8-1-treated CD34+ cells were compared with those in untreated CD34+ cells. CKbeta8-1 did not significantly alter the expression of the G1/S cycle regulation proteins (cyclin D1, D3, and E), CDK inhibitor (p27and Rb), and other cell proliferation regulation protein (p53) in CB CD34+ cells. Here we describe an in vitro system in which CB CD34+ cells were committed to a multipotent progenitor lineage of colony forming units-granulocyte/macrophage (CFU-GM) by a simple combination of recombinant human (rh) GM-CSF and rhIL-3. In this culture system, we found that cyclin E protein appeared later and disappeared faster in the CKbeta8-1-treated cells than in the control cells during CFU-GM lineage development. These findings suggested that cyclin E may play a role in suppressing the colony formation of CFU-GM by CKbeta8-1.

  6. Cryopreserved CD34(+) Cell Dose, but Not Total Nucleated Cell Dose, Influences Hematopoietic Recovery and Extensive Chronic Graft-versus-Host Disease after Single-Unit Cord Blood Transplantation in Adult Patients.

    Science.gov (United States)

    Konuma, Takaaki; Kato, Seiko; Oiwa-Monna, Maki; Tanoue, Susumu; Ogawa, Miho; Isobe, Masamichi; Tojo, Arinobu; Takahashi, Satoshi

    2017-07-01

    Low cryopreserved total nucleated cell (TNC) dose in a cord blood (CB) unit has been shown to be associated with engraftment failure and mortality after single-unit cord blood transplantation (CBT) in adults. Although CB banks offer specific characteristics of cryopreserved cell dose, such as TNC, CD34(+) cells, and colony-forming unit for granulocyte/macrophage (CFU-GM), the impact of each cell dose on engraftment and outcomes after single-unit CBT in adults remains unclear. We retrospectively analyzed the results of 306 CBTs for 261 adult patients in our institution between 1998 and 2016. The median age was 43 years (range, 16 to 68), the median actual body weight (ABW) was 56.2 kg (range, 36.2 to 104.0), the median ideal body weight (IBW) was 62.3 kg (range, 39.7 to 81.3), the median TNC dose was 2.46 × 10(7)/ABW kg (range, 1.07 to 5.69), the median CD34(+) cell dose was .91 × 10(5)/ABW kg (range, .15 to 7.75), and the median CFU-GM dose was 24.46 × 10(3)/ABW kg (range, .04 to 121.81). Among patients who achieved engraftment, the speed of neutrophil, platelet, and red blood cell engraftment significantly correlated with CD34(+) cell dose, but not with TNC and CFU-GM dose, based on both ABW and IBW. In multivariate analysis, the incidence of extensive chronic graft-versus-host disease (GVHD) was significantly higher in patients receiving the highest CD34(+) cell dose, based on both ABW and IBW. Nevertheless, no cell dose was associated with survival, transplantation-related mortality, and relapse. In conclusion, cryopreserved CD34(+) cell dose was the best predictor for hematopoietic recovery and extensive chronic GVHD after CBT. The cryopreserved CD34(+) cell dose should be used for unit selection criteria in single-unit CBT for adults. Copyright © 2017 The American Society for Blood and Marrow Transplantation. Published by Elsevier Inc. All rights reserved.

  7. Crystallization and preliminary crystallographic study of the yeast Malassezia sympodialis allergen Mala s 1

    Energy Technology Data Exchange (ETDEWEB)

    Vilhelmsson, Monica, E-mail: monica.vilhelmsson@medks.ki.se [Department of Medicine, Clinical Allergy Research Unit, Karolinska Institutet and Karolinska University Hospital, Stockholm (Sweden); Center for Infectious Medicine, Department of Medicine, Karolinska University Hospital, Huddinge, Stockholm (Sweden); Hallberg, B. Martin [Department of Biochemistry and Biophysics, Stockholm University, Stockholm (Sweden); Rasool, Omid; Zargari, Arezou; Scheynius, Annika [Department of Medicine, Clinical Allergy Research Unit, Karolinska Institutet and Karolinska University Hospital, Stockholm (Sweden); Achour, Adnane [Center for Infectious Medicine, Department of Medicine, Karolinska University Hospital, Huddinge, Stockholm (Sweden); Department of Medicine, Clinical Allergy Research Unit, Karolinska Institutet and Karolinska University Hospital, Stockholm (Sweden)

    2006-02-01

    Crystals of the M. sympodialis allergen Mala s 1 have been obtained using the hanging-drop vapour-diffusion method. A diffraction data set has been collected from native crystals to 1.35 Å resolution. The opportunistic yeast Malassezia sympodialis can act as an allergen and elicit specific IgE- and T-cell reactivity in patients with atopic eczema. The first identified major allergen from M. sympodialis, Mala s 1, is present on the cell surface of the yeast. Recombinant Mala s 1 was expressed in Escherichia coli, purified and refolded in a soluble form. Crystals of Mala s 1 were obtained in 25% PEG 8K, 0.2 M (NH{sub 4}){sub 2}SO{sub 4}. Crystals belong to space group P2{sub 1}2{sub 1}2, with unit-cell parameters a = 44.4, b = 163.7, c = 50.6 Å, and diffract to 1.35 Å resolution.

  8. Cre/loxP-mediated excision of a neomycin resistance expression unit from an integrated retroviral vector increases long terminal repeat-driven transcription in human hematopoietic cells.

    Science.gov (United States)

    Fernex, C; Dubreuil, P; Mannoni, P; Bagnis, C

    1997-01-01

    Recombinant retroviruses are currently the most attractive vehicles for gene transfer into hematopoietic cells. Retroviral vectors often contain an easily selectable marker gene in addition to the gene of interest. However, the presence and selection for expression of the selectable gene often result in a significant reduction of the expression of the gene of interest in the transduced cells. In order to circumvent this problem, we have developed a Cre/loxP recombination system for specific excision of the selectable expression unit from integrated retroviruses. A retroviral vector, containing both a neomycin resistance expression unit flanked by loxP sites and granulocyte-macrophage colony-stimulating factor cDNA, was used to transduce the human hematopoietic K-562 cell line. Four transduced cell clones were then superinfected with a retrovirus containing a Cre recombinase expression unit. Molecular analyses of 30 doubly transduced subclones showed a strict correlation between cre expression and loxP-flanked selectable cassette excision, thus implying that Cre recombinase activity is very efficient in a retroviral context. Moreover, the excision of the selectable cassette results in a significant increase of granulocyte-macrophage colony-stimulating factor transcription driven by the retroviral promoter. PMID:9311833

  9. Paramagnetic and crystallographic effects of low temperature ashing on human bone and tooth enamel.

    Science.gov (United States)

    Tochon-Danguy, H J; Very, J M; Geoffroy, M; Baud, C A

    1978-02-28

    Low temperature ashing by excited gas (LTA) causes crystallographic and paramagnetic alterations of the human bone and tooth enamel mineral. On the one hand, LTA induces variations of the alpha lattice parameter. These variations depend upon the nature of the gas used, but are little affected by its degree of excitation. Trapping of gas molecules in the crystal structure is demonstrated. On the other hand, LTA produces two preponderant paramagnetic centers in bone and enamel samples at 20 degrees C. Their inorganic origin clearly indicated. One of the two radicals has been identified as O3- (g1 = 2.002, g2 = 2.010, g3 = 2.016) and the other as (CO3-3 (parallel = 1.996, g = perpendicular 2.003). Variations of the alpha lattice parameter and trapping of paramagnetic gas species do not seem to be directly related.

  10. Radiation of high-energy electrons near crystallographic axes and planes of a diamond crystal

    Energy Technology Data Exchange (ETDEWEB)

    Avakyan, R.O.; Avakyan, E.O.; Avetisyan, A.E.

    1986-05-01

    The paper is devoted to the experimental study of high-energy electrons interaction with diamond crystals of different thicknesses at small incident angles with respect to crystallographic axes and planes. The effect of the so-called channeling phenomenon on the process of electron radiation in a crystal is studied. Results of the measurements of 4.5. GeV electrons radiation spectra at incident angles approximately O are given. For comparison, we have also presented the spectrum of the radiation on an amorphous target /sup 12/C of similar thickness. Results indicate that the low-energy part of spectra greatly surpass the amorphous spectrum with a pronounced peak structure, with peak widths being noticeably wider in the case of axial channeling than in the planar case. Spectra are measured by a No.I(Tl) total absorption detector. The experiment is performed on the Yerevan electron synchrotron beam with small angular divergence.

  11. 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.

  12. Processing and crystallographic structure of non-equilibrium Si-doped HfO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Dong; Fancher, Chris M.; Esteves, Giovanni; Jones, Jacob L., E-mail: jacobjones@ncsu.edu [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Zhao, Lili [School of Information Science and Technology, Northwest University, Xi' an 710127 (China)

    2015-06-28

    Si-doped HfO{sub 2} was confirmed to exist as a non-equilibrium state. The crystallographic structures of Si-doped HfO{sub 2} were studied using high-resolution synchrotron X-ray diffraction and the Rietveld refinement method. Incorporation of Si into HfO{sub 2} and diffusion of Si out of (Hf,Si)O{sub 2} were determined as a function of calcination temperature. Higher thermal energy input at elevated calcination temperatures resulted in the formation of HfSiO{sub 4}, which is the expected major secondary phase in Si-doped HfO{sub 2}. The effect of SiO{sub 2} particle size (nano- and micron-sized) on the formation of Si-doped HfO{sub 2} was also determined. Nano-crystalline SiO{sub 2} was found to incorporate into HfO{sub 2} more readily.

  13. Maximum a posteriori estimation of crystallographic phases in X-ray diffraction tomography

    Energy Technology Data Exchange (ETDEWEB)

    Gürsoy, Doǧa; Bicer, Tekin; Almer, Jonathan D.; Kettimuthu, Rajkumar; Stock, Stuart; De Carlo, Francesco

    2015-06-13

    A maximum a posteriori approach is proposed for X-ray diffraction tomography for reconstructing three-dimensional spatial distribution of crystallographic phases and orientations of polycrystalline materials. The approach maximizes the a posteriori density which includes a Poisson log-likelihood and an a priori term that reinforces expected solution properties such as smoothness or local continuity. The reconstruction method is validated with experimental data acquired from a section of the spinous process of a porcine vertebra collected at the 1-ID-C beamline of the Advanced Photon Source, at Argonne National Laboratory. The reconstruction results show significant improvement in the reduction of aliasing and streaking artefacts, and improved robustness to noise and undersampling compared to conventional analytical inversion approaches. The approach has the potential to reduce data acquisition times, and significantly improve beamtime efficiency.

  14. Ge/SrTiO{sub 3}(001): Correlation between interface chemistry and crystallographic orientation

    Energy Technology Data Exchange (ETDEWEB)

    Gobaut, B.; Penuelas, J.; Grenet, G.; Ferrah, D.; Benamrouche, A.; Chettaoui, A.; Robach, Y.; Botella, C.; Saint-Girons, G. [Universite de Lyon, Institut des Nanotechnologies de Lyon, Ecole Centrale de Lyon, 36 avenue Guy de Collongue, 69134 Ecully (France); El Kazzi, M.; Silly, M. G.; Sirotti, F. [Synchrotron SOLEIL (TEMPO beamline), l' Orme des Merisiers, Saint-Aubin, 91192 Gif-sur-Yvette (France)

    2012-11-01

    In this work, the desorption of a submonolayer deposit of Ge on SrTiO{sub 3}(001) is studied by reflection high energy electron diffraction. The results are compared to those of a previous experiment done using soft x-ray photoelectron spectroscopy. Combining these techniques allows for correlating interface chemistry and crystal orientation, and for bringing clarifying elements concerning the competition between (111) and (001) crystal orientation typical for the semiconductor/perovskite epitaxial systems. Despite poor interface matching, (111)-oriented islands are stabilized at the expense of (001)-oriented islands due to the relatively low energy of their free facets. Such 'surface energy driven' crystallographic orientation of the deposit is enhanced by the low adhesion energy characteristic of the Ge/SrTiO{sub 3} system.

  15. 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

  16. Crystallographic analysis of CVD films using x-ray polychromatic radiation

    Energy Technology Data Exchange (ETDEWEB)

    Lavelle, B. [CNRS, Toulouse (France). Centre d`Elaboration de Materiaux et d`Etudes Structurales; Brissonneau, L.; Baggot, E.; Vahlas, C. [INPT-CNRS, Toulouse (France). Lab. Materiaux et Interfaces

    1998-12-31

    The Energy Dispersive X-ray Diffractometry (EDXD) technique was tested for in-situ crystallographic characterization of nickel films processed by chemical vapor deposition (CVD). The diffracted beam at low Bragg angle was analyzed in energy by a solid state detector. A nickel reference sample was used to face the problems of EDXD background signal and uncertainty of sample location. The relative accuracy on lattice parameters measurements is 1.5.10{sup {minus}3}, to be compared to 0.5.10{sup {minus}3} for classical (monochromatic) X-ray diffraction. Texture measurements yields results in agreement with those obtained form recent texture goniometer. Finally, an estimation of the thickness was obtained from the intensity of nickel fluorescence peak. In view of the obtained results, EDXD appears to be a promising technique for in-situ studies. Although less powerful compared to the synchrotron facility, it is more flexible and can be applied at lower cost.

  17. Crystallographic and magnetic structures of Pr6Fe13Ge studied by powder neutron diffraction

    Institute of Scientific and Technical Information of China (English)

    Wang Fang-Wei; Zhang Pan-Lin; Shen Bao-Gen; Yan Qi-Wei

    2004-01-01

    Crystallographic and magnetic structures of Pr6Fel3Ge have been investigated by high-resolution powder neutron diffraction in the temperature range of 10-300 K. The magnetic structure consists of ferromagnetic Pr6Fe13 slabs that alternate antiferromagnetically, along c, with the next Pr6Fe13 slab separated by a non-magnetic Ge layer. The magnetic moments lie within the ab-planes. The propagation vector of this structure is k=(001) with respect to the conventional reciprocal lattice of the Ⅰ-centred structure. However, the temperature-dependence of neutron-scattering intensity of the (110) Bragg peak, very similar to the temperature-dependent magnetization measured by SQUID magnetometer,indicates that a small c-axis ferromagnetic component should be added to the above antiferromagnetic model.

  18. Lytic polysaccharide monooxygenases: a crystallographer's view on a new class of biomass-degrading enzymes

    Directory of Open Access Journals (Sweden)

    Kristian E. H. Frandsen

    2016-11-01

    Full Text Available Lytic polysaccharide monooxygenases (LPMOs are a new class of microbial copper enzymes involved in the degradation of recalcitrant polysaccharides. They have only been discovered and characterized in the last 5–10 years and have stimulated strong interest both in biotechnology and in bioinorganic chemistry. In biotechnology, the hope is that these enzymes will finally help to make enzymatic biomass conversion, especially of lignocellulosic plant waste, economically attractive. Here, the role of LPMOs is likely to be in attacking bonds that are not accessible to other enzymes. LPMOs have attracted enormous interest since their discovery. The emphasis in this review is on the past and present contribution of crystallographic studies as a guide to functional understanding, with a final look towards the future.

  19. 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.

  20. 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.

  1. Crystallization and preliminary crystallographic analysis of beta-L-arabinopyranosidase from Streptomyces avermitilis NBRC14893.

    Science.gov (United States)

    Fujimoto, Zui; Ichinose, Hitomi; Harazono, Koichi; Honda, Mariko; Uzura, Atsuko; Kaneko, Satoshi

    2009-06-01

    Beta-L-arabinopyranosidase from Streptomyces avermitilis NBRC14893 is a monomeric protein consisting of a catalytic domain belonging to glycosyl hydrolase family 27, an unknown domain and a substrate-binding domain belonging to carbohydrate-binding module family 13. The complete enzyme (residues 45-658) has successfully been cloned and homologously expressed in the Streptomyces expression system. beta-L-Arabinopyranosidase was crystallized by the sitting-drop vapour-diffusion method. The crystals diffracted to 1.6 A resolution and belonged to space group P2(1)2(1)2(1), with unit-cell parameters a = 68.2, b = 98.9, c = 181.3 A. The Matthews coefficient was calculated to be 2.38 A(3) Da(-1).

  2. Preliminary X-ray crystallographic analysis of SMU.573, a putative sugar kinase from Streptococcus mutans

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Yan-Feng; Li, Lan-Fen [National Laboratory of Protein Engineering and Plant Genetic Engineering, College of Life Sciences, Peking University, Beijing 100871 (China); Yang, Cheng [National Laboratory of Protein Engineering and Plant Genetic Engineering, College of Life Sciences, Peking University, Beijing 100871 (China); Rigaku/MSC Inc., 9009 New Trails Drive, The Woodlands, TX 77381 (United States); Liang, Yu-He, E-mail: liangyh@pku.edu.cn [National Laboratory of Protein Engineering and Plant Genetic Engineering, College of Life Sciences, Peking University, Beijing 100871 (China); Su, Xiao-Dong, E-mail: liangyh@pku.edu.cn [National Laboratory of Protein Engineering and Plant Genetic Engineering, College of Life Sciences, Peking University, Beijing 100871 (China); Shenzhen Graduate School of Peking University, Shenzhen 518055 (China)

    2008-01-01

    SMU.573 from S. mutans was expressed in E. coli and crystallized. The crystals belong to space group I4 and 2.5 Å resolution diffraction data were collected at an in-house chromium radiation source. SMU.573 from Streptococcus mutans is a structurally and functionally uncharacterized protein that was selected for structural biology studies. Native and SeMet-labelled proteins were expressed with an N-His tag in Escherichia coli BL21 (DE3) and purified by Ni{sup 2+}-chelating and size-exclusion chromatography. Crystals of the SeMet-labelled protein were obtained by the hanging-drop vapour-diffusion method and a 2.5 Å resolution diffraction data set was collected using an in-house chromium radiation source. The crystals belong to space group I4, with unit-cell parameters a = b = 96.53, c = 56.26 Å, α = β = γ = 90°.

  3. Cloning, purification, crystallization and preliminary crystallographic analysis of SecA from Enterococcus faecalis

    Energy Technology Data Exchange (ETDEWEB)

    Meining, Winfried, E-mail: wim@csb.ki.se [Karolinska Institutet, Department of Biosciences, Center of Structural Biochemistry (Sweden); Scheuring, Johannes; Fischer, Markus; Weinkauf, Sevil [Technische Universität München, Chemistry Department (Germany); Karolinska Institutet, Department of Biosciences, Center of Structural Biochemistry (Sweden)

    2006-06-01

    SecA ATPase from E. faecalis has been cloned, overexpressed, purified and crystallized. Crystals belong to space group C2 and diffract to 2.4 Å resolution. The gene coding for SecA from Enterococcus faecalis was cloned and overexpressed in Escherichia coli. In this protein, the lysine at position 6 was replaced by an asparagine in order to reduce sensitivity towards proteases. The modified protein was purified and crystallized. Crystals diffracting to 2.4 Å resolution were obtained using the vapour-diffusion technique. The crystals belong to the monoclinic space group C2, with unit-cell parameters a = 203.4, b = 49.8, c = 100.8 Å, α = γ = 90.0, β = 119.1°. A selenomethionine derivative was prepared and is currently being tested in crystallization trials.

  4. Purification, crystallization and preliminary X-ray crystallographic studies of Drep2 CIDE domain.

    Science.gov (United States)

    Lee, Seung Mi; Park, Hyun Ho

    2014-10-01

    Drep2 is a novel nuclease from the fruit fly that might have a similar function in apoptosis to DFF40 and DFF45, which are primary players in apoptotic DNA fragmentation. Drep2 contains a conserved CIDE domain of ∼90 amino-acid residues that is involved in protein-protein interaction. In this study, the Drep2 CIDE domain was purified and crystallized by the hanging-drop vapour-diffusion method. X-ray diffraction data were then collected to a resolution of 2.3 Å. The crystals were found to belong to the orthorhombic space group P212121, with unit-cell parameters a = 50.28, b = 88.70, c = 113.37 Å.

  5. Preliminary X-ray crystallographic studies of mouse UPR responsive protein P58(IPK) TPR fragment.

    Science.gov (United States)

    Tao, Jiahui; Wu, Yunkun; Ron, David; Sha, Bingdong

    2008-02-01

    Endoplasmic reticulum (ER) stress induces the unfolded protein response (UPR), which can promote protein folding and misfolded protein degradation and attenuate protein translation and protein translocation into the ER. P58(IPK) has been proposed to function as a molecular chaperone to maintain protein-folding homeostasis in the ER under normal and stressed conditions. P58(IPK) contains nine TPR motifs and a C-terminal J-domain within its primary sequence. To investigate the mechanism by which P58(IPK) functions to promote protein folding within the ER, a P58(IPK) TPR fragment without the C-terminal J-domain was crystallized. The crystals diffract to 2.5 A resolution using a synchrotron X-ray source. The crystals belong to space group P2(1), with unit-cell parameters a = 83.53, b = 92.75, c = 84.32 A, alpha = 90.00, beta = 119.36, gamma = 90.00 degrees. There are two P58(IPK) molecules in the asymmetric unit, which corresponds to a solvent content of approximately 60%. Structure determination by MAD methods is under way.

  6. Expression, purification, crystallization and preliminary crystallographic analysis of human Pim-1 kinase

    Energy Technology Data Exchange (ETDEWEB)

    Qian, Kevin C., E-mail: kqian@rdg.boehringer-ingelheim.com [Department of Medicinal Chemistry, Boehringer Ingelheim Pharmaceuticals Inc., Research and Development, 175 Briar Ridge Road, Ridgefield, CT 06877 (United States); Studts, Joey; Wang, Lian; Barringer, Kevin; Kronkaitis, Anthony; Peng, Charline; Baptiste, Alistair; LaFrance, Roger; Mische, Sheenah [Department of Immunology and Inflammation, Boehringer Ingelheim Pharmaceuticals Inc., Research and Development, 175 Briar Ridge Road, Ridgefield, CT 06877 (United States); Farmer, Bennett [Department of Medicinal Chemistry, Boehringer Ingelheim Pharmaceuticals Inc., Research and Development, 175 Briar Ridge Road, Ridgefield, CT 06877 (United States)

    2005-01-01

    Pim kinases, belong to a distinctive serine/threonine protein-kinase family and are involved in cytokine-induced signal transduction and the development of lymphoid malignancies. Human Pim-1 kinase has been cloned, expressed and crystallized Pim kinases, including Pim-1, Pim-2 and Pim-3, belong to a distinctive serine/threonine protein-kinase family. They are involved in cytokine-induced signal transduction and the development of lymphoid malignancies. Their kinase domains are highly homologous to one another, but share low sequence identity to other kinases. Specifically, there are two proline residues in the conserved hinge-region sequence ERPXPX separated by a residue that is non-conserved among Pim kinases. Full-length human Pim-1 kinase (1–313) was cloned and expressed in Escherichia coli as a GST-fusion protein and truncated to Pim-1 (14–313) by thrombin digestion during purification. The Pim-1 (14–313) protein was purified to high homogeneity and monodispersity. This protein preparation yielded small crystals in the initial screening and large crystals after optimization. The large crystals of apo Pim-1 enzyme diffracted to 2.1 Å resolution and belong to space group P6{sub 5}, with unit-cell parameters a = b = 95.9, c = 80.0 Å, β = 120° and one molecule per asymmetric unit.

  7. Overexpression, crystallization and preliminary X-ray crystallographic analysis of phosphopantetheine adenylyltransferase from Enterococcus faecalis

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Ji Yong; Lee, Hyung Ho; Yoon, Hye Jin; Kim, Hyoun Sook; Suh, Se Won, E-mail: sewonsuh@snu.ac.kr [Department of Chemistry, College of Natural Sciences, Seoul National University, Seoul 151-742 (Korea, Republic of)

    2006-11-01

    Phosphopantetheine adenylyltransferase from En. faecalis was crystallized and X-ray diffraction data were collected to 2.70 Å resolution. Phosphopantetheine adenylyltransferase, an essential enzyme in the coenzyme A biosynthetic pathway, catalyzes the reversible transfer of an adenylyl group from ATP to 4′-phosphopantetheine, yielding 3′-dephospho-CoA and pyrophosphate. Enterococcus faecalis PPAT has been overexpressed in Escherichia coli as a fusion with a C-terminal purification tag and crystallized at 297 K using a reservoir solution consisting of 0.1 M sodium HEPES pH 7.5, 0.8 M sodium dihydrogen phosphate and 0.8 M potassium dihydrogen phosphate. X-ray diffraction data were collected to 2.70 Å at 100 K. The crystals belong to the primitive tetragonal space group P4{sub 1} (or P4{sub 3}), with unit-cell parameters a = b = 160.81, c = 225.68 Å. Four copies of the hexameric molecule are likely to be present in the asymmetric unit, giving a crystal volume per protein weight (V{sub M}) of 3.08 Å{sup 3} Da{sup −1} and a solvent content of 60.1%.

  8. Crystallization and preliminary crystallographic studies of the recombinant dihydropyrimidinase from Sinorhizobium meliloti CECT4114

    Energy Technology Data Exchange (ETDEWEB)

    Martínez-Rodríguez, Sergio [Departamento de Química Física, Bioquímica y Química Inorgánica, Área de Bioquímica y Biología Molecular, Edificio CITE I, Universidad de Almería (Spain); González-Ramírez, Luis Antonio [Laboratorio de Estudios Cristalográficos-IACT, CSIC-UGRA, P. T. Ciencias de la Salud, Granada 18100 (Spain); Clemente-Jiménez, Josefa María; Rodríguez-Vico, Felipe; Las Heras-Vázquez, Francisco Javier [Departamento de Química Física, Bioquímica y Química Inorgánica, Área de Bioquímica y Biología Molecular, Edificio CITE I, Universidad de Almería (Spain); Gavira, Jose A.; García-Ruíz, Juan Manuel, E-mail: jmgruiz@ugr.es [Laboratorio de Estudios Cristalográficos-IACT, CSIC-UGRA, P. T. Ciencias de la Salud, Granada 18100 (Spain); Departamento de Química Física, Bioquímica y Química Inorgánica, Área de Bioquímica y Biología Molecular, Edificio CITE I, Universidad de Almería (Spain)

    2006-12-01

    The dihydropyrimidinase from S. meliloti CECT4114, with activity towards both hydantoin and dihydrouracil substrates, was crystallized, and diffraction data were collected to 1.85 Å resolution. Dihydropyrimidinases are involved in the reductive pathway of pyrimidine degradation, catalysing the hydrolysis of 5,6-dihydrouracil and 5,6-dihydrothymine to the corresponding N-carbamoyl β-amino acids. This enzyme has often been referred to as hydantoinase owing to its industrial application in the production of optically pure amino acids starting from racemic mixtures of 5-monosubstituted hydantoins. Recombinant dihydropyrimidinase from Sinorhizobium meliloti CECT4114 (SmelDhp) has been expressed, purified and crystallized. Crystallization was performed using the counter-diffusion method with capillaries of 0.3 mm inner diameter. Crystals of SmelDhp suitable for data collection and structure determination were grown in the presence of agarose at 0.1%(w/v) in order to ensure mass transport controlled by diffusion. X-ray data were collected to a resolution of 1.85 Å. The crystal belongs to the orthorhombic space group C222{sub 1}, with unit-cell parameters a = 124.89, b = 126.28, c = 196.10 Å and two molecules in the asymmetric unit. A molecular-replacement solution has been determined and refinement is in progress.

  9. Expression, purification, crystallization and crystallographic study of Lutzomyia longipalpis LJL143

    Energy Technology Data Exchange (ETDEWEB)

    Kelleher, Alan; Liu, Zhuyun; Seid, Christopher A.; Zhan, Bin; Asojo, Oluwatoyin A., E-mail: asojo@bcm.edu [Baylor College of Medicine, 1102 Bates Avenue, Suite 550, Mail Stop BCM320, Houston, TX 77030-3411 (United States)

    2015-06-27

    LJL143, a salivary protein from L. longipalpis, was produced using P. pastoris and crystallized in space group P2{sub 1}2{sub 1}2{sub 1}. Leishmaniasis is a neglected vector-borne disease with a global prevalence of over 12 million cases and 59 000 annual deaths. Transmission of the parasite requires salivary proteins, including LJL143 from the New World sandfly Lutzomyia longipalpis. LJL143 is a known marker of sandfly exposure in zoonotic hosts. LJL143 was crystallized from soluble protein expressed using Pichia pastoris. X-ray data were collected to 2.6 Å resolution from orthorhombic crystals belonging to space group P2{sub 1}2{sub 1}2{sub 1}, with average unit-cell parameters a = 57.39, b = 70.24, c = 79.58 Å. The crystals are predicted to have a monomer in the asymmetric unit, with an estimated solvent content of 48.5%. LJL143 has negligible homology to any reported structures, so the phases could not be determined by molecular replacement. All attempts at S-SAD failed and future studies include experimental phase determination using heavy-atom derivatives.

  10. Endogenous chloride channels of insect sf9 cells. Evidence for coordinated activity of small elementary channel units

    DEFF Research Database (Denmark)

    Larsen, Erik Hviid; Gabriel, S. E.; Stutts, M. J.

    1996-01-01

    The endogenous Cl- conductance of Spodoptera frugiperda (Sf9) cells was studied 20-35 h after plating out of either uninfected cells or cells infected by a baculovirus vector carrying the cloned beta-galactosidase gene (beta-Gal cells). With the cation Tris+ in the pipette and Na+ in the bath...

  11. The effect of crystallographic texture on stress-induced martensitic transformation in NiTi: A computational analysis.

    Science.gov (United States)

    Weafer, F M; Guo, Y; Bruzzi, M S

    2016-01-01

    NiTi׳s superelasticity is exploited in a number of biomedical devices, in particular self-expanding endovascular stents. These stents are often laser-cut from textured micro-tubing; texture is the distribution of crystallographic grain orientations in a polycrystalline material which has been experimentally shown to have a marked influence on mechanical properties. This study offers a computational examination into the effect of texture on the stress-induced martensite transformation (SIMT) in a micro-dogbone NiTi specimen subject to tensile loading. Finite Element Analysis (FEA) is employed to simulate the transformational behaviour of the specimen on a micro-scale level. To represent a realistic grain structure in the FEA model, grains present in a 200µm×290µm test site located at the centre edge of the specimen were identified using Scanning Electron Microscopy (SEM). Grains are assumed to have homogenous behaviour with properties varying according to their crystallographic orientation to the loading direction. Required material properties were extracted from uniaxial stress-strain curves of single crystals for each crystallographic orientation for input into the in-built UMAT/Nitinol. The orientation of each grain in the test site was identified using Electron Back-Scatter Diffraction (EBSD) techniques. In this way, a quantitative explanation is offered to the effect of crystallographic texture on SIMT. Finally, the evolution of grains in the specimen, during the transformation process, was experimentally investigated by means of an in-situ SEM tensile test.

  12. Crystallographic Behavior of Iron Oxide Minerals in the Deformed Iron Formation of Quadrilátero Ferrífero

    Science.gov (United States)

    Duarte Lisboa, Filipe Augusto; Lagoeiro, Leonardo; Martins Graça, Leonardo; Ávila, Carlos Fernando; Ferreira Barbosa, Paola

    2016-04-01

    The Quadrilátero Ferrífero (QF) which is located in Brazil represents a mineral province of great importance for hosting Banded Iron Formation deposits (BIFs). The Alegria mine which belongs to Vale Company is located in the east part of Quadrilátero Ferrífero and it explores iron ore from a region of great structural complexity. A deformed BIF sample that presents a micro-fold on quartz and hematite bands was analyzed through Electron Backscatter Diffraction technique (EBSD) in order to relate the crystallographic orientations with the microstructures along the micro-fold envelop. For the sample orientation the Z-axis is taken parallel to the fold limb, Y-axis is perpendicular to the fold hinge and X-axis perpendicular to the YZ plane. In the limbs hematite grains are mostly stretched whereas at the hinge grains tend to be somewhat equant. On the other hand, quartz grain shapes are invariable along the fold, with a few exceptions in the hinge where grains are slightly elongated. Grains of hematite present a strong c-axis ({0001}) preferred orientation forming a subtle girdle somewhat parallel to the XY plane of the strain ellipsoid determined macroscopically (XY being the foliation plane), and a strong () crystallographic fabric approximately parallel to the Z-axis. Similarly, the poles to the prismatic planes ({m} or {10bar10}) also have a stronger crystallographic fabric parallel to the Z axis. It seems that there are two crossing planes for the orientation of and {m} with the two maxima at the intersection of the two planes. Typical hematite crystallographic fabrics are somewhat distinct, since {c} axis commonly forms a very strong fiber texture parallel to the pole of the foliation. Most studies regard such crystallographic texture as evidence for high activity of {c} slip. The {c} girdles observed here are common for mica grains under rigid body rotation in constriction strain, which mechanism is commonly observed in the hematite grains of the sample. The

  13. Heat and Mass Transfer during Hydrogen Generation in an Array of Fuel Bars of a BWR Using a Periodic Unit Cell

    Directory of Open Access Journals (Sweden)

    H. Romero-Paredes

    2012-01-01

    Full Text Available This paper presents, the numerical analysis of heat and mass transfer during hydrogen generation in an array of fuel cylinder bars, each coated with a cladding and a steam current flowing outside the cylinders. The analysis considers the fuel element without mitigation effects. The system consists of a representative periodic unit cell where the initial and boundary-value problems for heat and mass transfer were solved. In this unit cell, we considered that a fuel element is coated by a cladding with steam surrounding it as a coolant. The numerical simulations allow describing the evolution of the temperature and concentration profiles inside the nuclear reactor and could be used as a basis for hybrid upscaling simulations.

  14. Density Functional Study on A-Units Based on Thieno[3,4- c]pyrrole-4,6-dione for Organic Solar Cells

    Science.gov (United States)

    Tang, Xiaoqin; Shen, Wei; Fu, Zhiyong; Liu, Xiaorui; Li, Ming

    2017-08-01

    The use of polymer donor materials has allowed great progress in organic solar cells. To search for potential donor materials, we have designed a series of donor-acceptor (D-A)-type alternating polymers composed of dithieno[3,2- b:2',3'- d]pyrrole (DTP) electron-rich units and thieno[3,4- c]pyrrole-4,6-dione (TPD) electron-deficient units. Their electronic and optical properties have been investigated using density functional theory and Marcus theory. The calculation results demonstrate that introduction of cyclic compounds (furyl, thienyl, and phenyl) into electron-deficient units of the molecules can result in lower highest occupied molecular orbital (HOMO) levels and reorganization energies compared with the experimental molecule ( X 0 ). To investigate the effects of electron-withdrawing units, three electron-withdrawing substituents (-OCH3, -F, and -CN) were introduced into the thienyl. The results indicated that the polymer X 2-3 will show the best performance among the designed polymers, offering low-lying HOMO energy level (-5.47 eV), narrow energy gap (1.97 eV), and high hole mobility (7.45 × 10-2 cm2 V-1 s-1). This work may provide a guideline for the design of efficient D-A polymers for organic solar cells with enhanced performance.

  15. Purification, crystallization and preliminary X-ray crystallographic analysis of rice Bowman–Birk inhibitor from Oryza sativa

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Yi-Hung [Life Science Group, Research Division, National Synchrotron Radiation Research Center, Hsinchu 30076,Taiwan (China); Li, Hsin-Tai [Life Science Group, Research Division, National Synchrotron Radiation Research Center, Hsinchu 30076,Taiwan (China); Institute of Bioinformatics and Structural Biology, National Tsing-Hua University, Hsinchu 30013,Taiwan (China); Huang, Yen-Chieh [Life Science Group, Research Division, National Synchrotron Radiation Research Center, Hsinchu 30076,Taiwan (China); Hsieh, Ying-Cheng; Guan, Hong-Hsiang [Life Science Group, Research Division, National Synchrotron Radiation Research Center, Hsinchu 30076,Taiwan (China); Institute of Bioinformatics and Structural Biology, National Tsing-Hua University, Hsinchu 30013,Taiwan (China); Liu, Ming-Yih [Life Science Group, Research Division, National Synchrotron Radiation Research Center, Hsinchu 30076,Taiwan (China); Chang, Tschining; Wang, Andrew H.-J., E-mail: ahjwang@gate.sinica.edu.tw [Institute of Biological Chemistry, Academia Sinica, Taipei 11529,Taiwan (China); Chen, Chun-Jung, E-mail: ahjwang@gate.sinica.edu.tw [Life Science Group, Research Division, National Synchrotron Radiation Research Center, Hsinchu 30076,Taiwan (China); Department of Physics, National Tsing-Hua University, Hsinchu 30013,Taiwan (China)

    2006-06-01

    Rice Bowman–Birk inhibitor was expressed and crystallized. Bowman–Birk inhibitors (BBIs) are cysteine-rich proteins with inhibitory activity against proteases that are widely distributed in monocot and dicot species. The expression of rice BBI from Oryza sativa is up-regulated and induced by pathogens or insects during germination of rice seeds. The rice BBI (RBTI) of molecular weight 15 kDa has been crystallized using the hanging-drop vapour-diffusion method. According to the diffraction of rice BBI crystals at a resolution of 2.07 Å, the unit cell belongs to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 74.37, b = 96.69, c = 100.36 Å. Preliminary analysis indicates four BBI molecules in an asymmetric unit, with a solvent content of 58.29%.

  16. QtUCP-A program for determining unit-cell parameters in electron diffraction experiments using double-tilt and rotation-tilt holders

    Energy Technology Data Exchange (ETDEWEB)

    Zhao Hongsheng [Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi 830011 (China); Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China); Graduate School of Chinese Academy of Sciences, Beijing 100049 (China)], E-mail: zhaohscas@yahoo.com.cn; Wu Deqi [Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi 830011 (China); Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China); Graduate School of Chinese Academy of Sciences, Beijing 100049 (China); Yao Jincheng; Chang Aimin [Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China)

    2008-11-15

    A computer program, QtUCP, has been developed based on several well-established algorithms using GCC 4.0 and Qt 4.0 (Open Source Edition) under Debian GNU/Linux 4.0r0. It can determine the unit-cell parameters from an electron diffraction tilt series obtained from both double-tilt and rotation-tilt holders. In this approach, two or more primitive cells of the reciprocal lattice are determined from experimental data, in the meantime, the measurement errors of the tilt angles are checked and minimized. Subsequently, the derived primitive cells are converted into the reduced form and then transformed into the reduced direct primitive cell. Finally all the patterns are indexed and the least-squares refinement is employed to obtain the optimized results of the lattice parameters. Finally, two examples are given to show the application of the program, one is based on the experiment, the other is from the simulation.

  17. QtUCP-a program for determining unit-cell parameters in electron diffraction experiments using double-tilt and rotation-tilt holders.

    Science.gov (United States)

    Zhao, Hongsheng; Wu, Deqi; Yao, Jincheng; Chang, Aimin

    2008-11-01

    A computer program, QtUCP, has been developed based on several well-established algorithms using GCC 4.0 and Qt 4.0 (Open Source Edition) under Debian GNU/Linux 4.0r0. It can determine the unit-cell parameters from an electron diffraction tilt series obtained from both double-tilt and rotation-tilt holders. In this approach, two or more primitive cells of the reciprocal lattice are determined from experimental data, in the meantime, the measurement errors of the tilt angles are checked and minimized. Subsequently, the derived primitive cells are converted into the reduced form and then transformed into the reduced direct primitive cell. Finally all the patterns are indexed and the least-squares refinement is employed to obtain the optimized results of the lattice parameters. Finally, two examples are given to show the application of the program, one is based on the experiment, the other is from the simulation.

  18. High-temperature superconductivity in single-unit-cell FeSe films on anatase TiO2(001)

    OpenAIRE

    Ding, Hao; Lv, Yan-Feng; Zhao, Kun; Wang, Wen-Lin; Wang, Lili; Song, Can-Li; Chen, Xi; Ma, Xu-Cun; Xue, Qi-Kun

    2016-01-01

    We report on the observation of high-temperature ($T_\\textrm{c}$) superconductivity and magnetic vortices in single-unit-cell FeSe films on anatase TiO$_2$(001) substrate by using scanning tunneling microscopy. A systematic study and engineering of interfacial properties has clarified the essential roles of substrate in realizing the high-$T_\\textrm{c}$ superconductivity, probably via interface-induced electron-phonon coupling enhancement and charge transfer. By visualizing and tuning the oxy...

  19. For assessment of changes in intraoperative red blood cell transfusion practices over time, the pooled incidence of transfusion correlates highly with total units transfused.

    Science.gov (United States)

    Dexter, Franklin; Epstein, Richard H

    2017-06-01

    Multiple studies nationwide and at single hospitals have examined changes over time in the incidence of perioperative red blood cell (RBC) transfusion. However, the cost of RBC transfusions is related to the number of RBC units transfused, not to the incidence. We evaluate whether the readily available incidence of RBC transfusion can be used as a valid surrogate measure. Observational retrospective study. One tertiary, academic hospital. 394,789 cases of 1885 procedures over N=42 quarters of the year. None. Incidence and number of RBC units transfused intraoperatively. The number of RBC units transfused per case did not follow a Poisson distribution, confirming that the number of units and incidence of transfusion are not interchangeable for analyzing decisions by case. However, with all cases of each quarter combined, the Spearman correlation was 0.98±0.01 between each quarter's incidence of RBC transfusion and mean RBC units transfused per case (Punits transfused. Copyright © 2017 Elsevier Inc. All rights reserved.

  20. Diffractive stacks of metamaterial lattices with a complex unit cell: Self-consistent long-range bianisotropic interactions in experiment and theory

    Science.gov (United States)

    Kwadrin, Andrej; Koenderink, A. Femius

    2014-01-01

    Metasurfaces and metamaterials promise arbitrary rerouting of light using two-dimensional (2D) planar arrangements of electric and magnetic scatterers, respectively, 3D stacks built out of such 2D planes. An important problem is how to self-consistently model the response of these systems in a manner that retains dipole intuition yet does full justice to the self-consistent multiple scattering via near-field and far-field retarded interactions. We set up such a general model for metamaterial lattices of complex 2D unit cells of poly-atomic basis as well as allowing for stacking in a third dimension. In particular, each scatterer is quantified by a magnetoelectric polarizability tensor and Ewald lattice summation deals with all near-field and long-range retarded electric, magnetic, and magnetoelectric couplings self-consistently. We show in theory and experiment that grating diffraction orders of dilute split ring lattices with complex unit cells show a background-free signature of magnetic dipole response. For denser lattices experiment and theory show that complex unit cells can reduce the apparent effect of bianisotropy, i.e., the strong oblique-incidence handed response that was reported for simple split ring lattices. Finally, the method is applied to calculate transmission of finite stacks of lattices. Thereby our simple methodology allows us to trace the emergence of effective material constants when building a 3D metamaterial layer by layer, as well as facilitating the design of metasurfaces.

  1. Application of Three Unit-Cells Models on Mechanical Analysis of 3D Five-Directional and Full Five-Directional Braided Composites

    Science.gov (United States)

    Zhang, Chao; Xu, Xiwu; Chen, Kang

    2013-10-01

    As new lightweight textile material, 3D five directional and full five directional braided composites (5DBC and F5DBC) have tremendous potential applications in the aerospace industry. Before they are used in primary loading-bearing structures, a rational characterization of their mechanical properties is essential. In this paper, three types of unit-cell models corresponding to the interior, surface and corner regions of 5DBC and F5DBC are proposed. By introducing the reasonable boundary conditions, the effective stiffness properties of these two materials are predicted and compared by the three unit-cells models. The detailed mechanical response characteristic of the three unit-cell models is presented and analyzed in various loading cases. Numerical results show good agreement with experiment data, thus validates the proposed simulation method. Moreover, a parametric study is carried out for analyzing the effects of braiding angle and fiber volume fraction on the elastic properties of 5DBC and F5DBC. The obtained results can help designers to optimize the braided composite structures.

  2. A Negative Index Metamaterial-Inspired UWB Antenna with an Integration of Complementary SRR and CLS Unit Cells for Microwave Imaging Sensor Applications

    Directory of Open Access Journals (Sweden)

    Mohammad Tariqul Islam

    2015-05-01

    Full Text Available This paper presents a negative index metamaterial incorporated UWB antenna with an integration of complementary SRR (split-ring resonator and CLS (capacitive loaded strip unit cells for microwave imaging sensor applications. This metamaterial UWB antenna sensor consists of four unit cells along one axis, where each unit cell incorporates a complementary SRR and CLS pair. This integration enables a design layout that allows both a negative value of permittivity and a negative value of permeability simultaneous, resulting in a durable negative index to enhance the antenna sensor performance for microwave imaging sensor applications. The proposed MTM antenna sensor was designed and fabricated on an FR4 substrate having a thickness of 1.6 mm and a dielectric constant of 4.6. The electrical dimensions of this antenna sensor are 0.20 λ × 0.29 λ at a lower frequency of 3.1 GHz. This antenna sensor achieves a 131.5% bandwidth (VSWR < 2 covering the frequency bands from 3.1 GHz to more than 15 GHz with a maximum gain of 6.57 dBi. High fidelity factor and gain, smooth surface-current distribution and nearly omni-directional radiation patterns with low cross-polarization confirm that the proposed negative index UWB antenna is a promising entrant in the field of microwave imaging sensors.

  3. Square-Mile Cells that represent Proprietary Gas-producing Wells from Shale Intervals in the United States

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — The U.S. Geological Survey has compiled a map of shale gas assessments in the United States that were completed by 2012, such assessments having been included as...

  4. Purification, Crystallization and Preliminary X-ray Crystallographic Studies of RAIDD Death-Domain (DD

    Directory of Open Access Journals (Sweden)

    Hyun Ho Park

    2009-06-01

    Full Text Available Caspase-2 activation by formation of PIDDosome is critical for genotoxic stress induced apoptosis. PIDDosome is composed of three proteins, RAIDD, PIDD, and Caspase-2. RAIDD is an adaptor protein containing an N-terminal Caspase-Recruiting-Domain (CARD and a C-terminal Death-Domain (DD. Its interactions with Caspase-2 and PIDD through CARD and DD respectively and formation of PIDDosome are important for the activation of Caspase-2. RAIDD DD cloned into pET26b vector was expressed in E. coli cells and purified by nickel affinity chromatography and gel filtration. Although it has been known that the most DDs are not soluble in physiological condition, RAIDD DD was soluble and interacts tightly with PIDD DD in physiological condition. The purified RAIDD DD alone has been crystallized. Crystals are trigonal and belong to space group P3121 (or its enantiomorph P3221 with unit-cell parameters a = 56.3, b = 56.3, c = 64.9 Å and γ = 120°. The crystals were obtained at room temperature and diffracted to 2.0 Å resolution.

  5. Crystallization and preliminary crystallographic analysis of hygromycin B phosphotransferase from Escherichia coli

    Energy Technology Data Exchange (ETDEWEB)

    Iino, Daisuke [Department of Bioscience, Tokyo University of Agriculture, Tokyo 156-8502 (Japan); Takakura, Yasuaki [Division of Integrative Environmental Sciences, Graduate School of Life and Environmental Sciences, University of Tsukuba, Ibaraki 305-8572 (Japan); Kuroiwa, Mika; Kawakami, Ryouta; Sasaki, Yasuyuki [Department of Bioscience, Tokyo University of Agriculture, Tokyo 156-8502 (Japan); Hoshino, Takayuki [Division of Integrative Environmental Sciences, Graduate School of Life and Environmental Sciences, University of Tsukuba, Ibaraki 305-8572 (Japan); Ohsawa, Kanju [Department of Bioscience, Tokyo University of Agriculture, Tokyo 156-8502 (Japan); Nakamura, Akira [Division of Integrative Environmental Sciences, Graduate School of Life and Environmental Sciences, University of Tsukuba, Ibaraki 305-8572 (Japan); Yajima, Shunsuke, E-mail: yshun@nodai.ac.jp [Department of Bioscience, Tokyo University of Agriculture, Tokyo 156-8502 (Japan)

    2007-08-01

    The crystallization and preliminary X-ray studies of the aminoglycoside antibiotic-modifying enzyme hygromycin B phosphotransferase from E. coli are reported. Aminoglycoside antibiotics, such as hygromycin, kanamycin, neomycin, spectinomycin and streptomycin, inhibit protein synthesis by acting on bacterial and eukaryotic ribosomes. Hygromycin B phosphotransferase (Hph; EC 2.7.1.119) converts hygromycin B to 7′′-O-phosphohygromycin using a phosphate moiety from ATP, resulting in the loss of its cell-killing activity. The Hph protein has been crystallized for the first time using a thermostable mutant and the hanging-drop vapour-diffusion method. The crystal provided diffraction data to a resolution of 2.1 Å and belongs to space group P3{sub 2}21, with unit-cell parameters a = b = 71.0, c = 125.0 Å. Crystals of complexes of Hph with hygromycin B and AMP-PNP or ADP have also been obtained in the same crystal form as that of the apoprotein.

  6. Purification, crystallization and preliminary x-ray crystallographic studies of RAIDD Death-Domain (DD).

    Science.gov (United States)

    Jang, Tae-ho; Park, Hyun Ho

    2009-06-03

    Caspase-2 activation by formation of PIDDosome is critical for genotoxic stress induced apoptosis. PIDDosome is composed of three proteins, RAIDD, PIDD, and Caspase-2. RAIDD is an adaptor protein containing an N-terminal Caspase-Recruiting-Domain (CARD) and a C-terminal Death-Domain (DD). Its interactions with Caspase-2 and PIDD through CARD and DD respectively and formation of PIDDosome are important for the activation of Caspase-2. RAIDD DD cloned into pET26b vector was expressed in E. coli cells and purified by nickel affinity chromatography and gel filtration. Although it has been known that the most DDs are not soluble in physiological condition, RAIDD DD was soluble and interacts tightly with PIDD DD in physiological condition. The purified RAIDD DD alone has been crystallized. Crystals are trigonal and belong to space group P3(1)21 (or its enantiomorph P3(2)21) with unit-cell parameters a = 56.3, b = 56.3, c = 64.9 A and gamma = 120 degrees . The crystals were obtained at room temperature and diffracted to 2.0 A resolution.

  7. [Endoplasmic-mitochondrial Ca(2+)-functional unit: dependence of respiration of secretory cells on activity of ryanodine- and IP3 - sensitive Ca(2+)-channels].

    Science.gov (United States)

    Velykopols'ka, O Iu; Man'ko, B O; Man'ko, V V

    2012-01-01

    Using Clark oxygen electrode, dependence of mitochondrial functions on Ca(2+)-release channels activity of Chironomus plumosus L. larvae salivary glands suspension was investigated. Cells were ATP-permeabilized in order to enable penetration of exogenous oxidative substrates. Activation of plasmalemmal P2X-receptors (as well as P2Y-receptors) per se does not modify the endogenous respiration of salivary gland suspension. That is, Ca(2+)-influx from extracellular medium does not influence functional activity of mitochondria, although they are located along the basal part of the plasma membrane. Activation of RyRs intensifies endogenous respiration and pyruvate-malate-stimulated respiration, but not succinate-stimulated respiration. Neither activation of IP3Rs (via P2Y-receptors activation), nor their inhibition alters endogenous respiration. Nevertheless, IP3Rs inhibition by 2-APB intensifies succinate-stimulated respiration. All abovementioned facts testify that Ca2+, released from stores via channels, alters functional activity of mitochondria, and undoubtedly confirm the existence of endoplasmic-mitochondrial Ca(2+)-functional unit in Ch. plumosus larvae salivary glands secretory cells. In steady state of endoplasmic-mitochondrial Ca(2+)-functional unit the spontaneous activity of IP3Rs is observed; released through IP3Rs, Ca2+ is accumulated in mitochondria via uniporter and modulates oxidative processes. Activation of RyRs induces the transition of endoplasmic-mitochondrial Ca(2+)-functional unit to the active state, which is required to intensify cell respiration and oxidative phosphorylation. As expected, the transition of endoplasmic-mitochondrial Ca(2+)-functional unit to inactivated state (i. e. inhibition of Ca(2+)-release channels at excessive [Ca2+]i) limits the duration of signal transduction, has protective nature and prevents apoptosis.

  8. Acquired hemoglobin variants and exposure to glucose-6-phosphate dehydrogenase deficient red blood cell units during exchange transfusion for sickle cell disease in a patient requiring antigen-matched blood.

    Science.gov (United States)

    Raciti, Patricia M; Francis, Richard O; Spitalnik, Patrice F; Schwartz, Joseph; Jhang, Jeffrey S

    2013-08-01

    Red blood cell exchange (RBCEx) is frequently used in the management of patients with sickle cell disease (SCD) and acute chest syndrome or stroke, or to maintain target hemoglobin S (HbS) levels. In these settings, RBCEx is a category I or II recommendation according to guidelines on the use of therapeutic apheresis published by the American Society for Apheresis. Matching donor red blood cells (RBCs) to recipient phenotypes (e.g., C, E, K-antigen negative) can decrease the risk of alloimmunization in patients with multi-transfused SCD. However, this may select for donors with a higher prevalence of RBC disorders for which screening is not performed. This report describes a patient with SCD treated with RBCEx using five units negative for C, E, K, Fya, Fyb (prospectively matched), four of which were from donors with hemoglobin variants and/or glucose-6-phosphate dehydrogenase (G6PD) deficiency. Pre-RBCEx HbS quantification by high performance liquid chromatography (HPLC) demonstrated 49.3% HbS and 2.8% hemoglobin C, presumably from transfusion of a hemoglobin C-containing RBC unit during a previous RBCEx. Post-RBCEx HPLC showed the appearance of hemoglobin G-Philadelphia. Two units were G6PD-deficient. The patient did well, but the consequences of transfusing RBC units that are G6PD-deficient and contain hemoglobin variants are unknown. Additional studies are needed to investigate effects on storage, in-vivo RBC recovery and survival, and physiological effects following transfusion of these units. Post-RBCEx HPLC can monitor RBCEx efficiency and detect the presence of abnormal transfused units.

  9. Effect of crystallographic texture and dislocation hardening on limit strain in sheet metal forming

    Science.gov (United States)

    Wen, Xiyu

    2000-10-01

    In the metal industry, sheet metals are widely used to produce packaging materials for consumer goods, for structures such as automobilse, and for building construction and transportation. The desired shape of the products is imparted by plastic deformation in either the cold or hot state. Traditionally, the prediction of the forming limit of sheet metals is based on tensile tests, simulation tests and continuum mathematical models. Continuum models used in the prediction of the plastic behavior of sheet metals are based on average values of mechanical properties such as elongation, yield strength, work hardening and work-hardening rate, which are usually derived from tensile tests. Although attempts have been made to abandon the phenomenological description of the yield function by applying the theory of crystal plasticity to calculate the yield surface of texture polycrystals and hence the limit strains, only the average properties of the microstructure (e.g., the crystallographic texture of the bulk sheet) have been taken into account. So far, there has been no model for the prediction of the strain path and the limit strain of sheet metals that takes into account the effect of individual grain orientation and the dislocation property. In this thesis, different approaches in the study of plastic deformation are reviewed from the view-point of both macroplasticity and microplasticity. Instead of relying on a unique flow rule to describe the stress and strain relationship, the role of work hardening in the instability process of sheet metal and hence the flow localization phenomenon is explored from a study of the changes in the orientation of the constituent crystallites and from the changes in the dislocation density associated with different grain orientations during the course of large biaxial deformation. The changes in the crystallographic textures of an aluminium sheet sample deformed under various stress states from plane-strain tension to equi

  10. Synthetic, crystallographic, computational, and biological studies of 1,4-difluorobenzo[c]phenanthrene and its metabolites.

    Science.gov (United States)

    Bae, Suyeal; Mah, Heduck; Chaturvedi, Surendrakumar; Jeknic, Tamara Musafia; Baird, William M; Katz, Amy K; Carrell, H L; Glusker, Jenny P; Okazaki, Takao; Laali, Kenneth K; Zajc, Barbara; Lakshman, Mahesh K

    2007-09-28

    1,4-Difluorobenzo[c]phenanthrene (1,4-DFBcPh) and its putative metabolites, the dihydrodiol and diol epoxides, have been synthesized and structurally characterized, and the extent of DNA binding by the metabolites has been assessed. 1,4-DFBcPh and 1,4-difluoro-10-methoxybenzo[c]phenanthrene were prepared by photochemical cyclization of appropriate naphthylphenylethylenes. The dihydrodiol was synthesized from 1,4-difluoro-10-methoxybenzo[c]phenanthrene, and the diol epoxides were diastereoselectively synthesized from the dihydrodiol. Interesting differences were noted in 1H NMR spectra of the series 1 (syn) diol epoxides of benzo[c]phenanthrene (BcPh) and 1,4-DFBcPh; the BcPh diol epoxide displays a quasi-diequatorial orientation of the hydroxyl groups, but in the 1,4-DFBcPh case these are diaxially disposed. This difference probably stems from the presence of the fjord-region fluorine atom in 1,4-DFBcPh. A through-space, fjord-region H-F coupling has also been observed for 1,4-DFBcPh and its derivatives. Comparative X-ray crystallographic analyses of BcPh and 1,4-DFBcPh and their dihydrodiols show that introduction of fluorine increases the molecular distortion by about 6-7 degrees . As a guide to estimating the molecular distortion and its effects, and for comparison with the X-ray structures in known cases, optimized structures of BcPh, 1,4-DFBcPh, and 1,4-DMBcPh (the dimethyl analogue) as well as their dihydrodiols and diol epoxides were computed. Relative aromaticities of these compounds were assessed by nucleus-independent chemical shift calculations, and 13C NMR chemical shifts were computed by gauge-inducing atomic orbital calculations. 1,4-DFBcPh and its dihydrodiol were subjected to metabolism, and the amount of DNA binding in human breast cancer MCF-7 cells was assessed. The extent of DNA binding was then compared with that for BcPh and its dihydrodiol and the potent carcinogen benzo[a]pyrene. The 1,4-DFBcPh series 2 (anti) diol epoxide-derived DNA

  11. Interleukin-10 inhibits burst-forming unit-erythroid growth by suppression of endogenous granulocyte-macrophage colony-stimulating factor production from T cells.

    Science.gov (United States)

    Oehler, L; Kollars, M; Bohle, B; Berer, A; Reiter, E; Lechner, K; Geissler, K

    1999-02-01

    Numerous cytokines released from accessory cells have been shown to exert either stimulatory or inhibitory growth signals on burst-forming unit-erythroid (BFU-E) growth. Because of its cytokine synthesis-inhibiting effects on T cells and monocytes, interleukin-10 (IL-10) may be a potential candidate for indirectly affecting erythropoiesis. We investigated the effects of IL-10 on BFU-E growth from normal human peripheral blood mononuclear cells (PBMC) using a clonogenic progenitor cell assay. The addition of recombinant human IL-10 to cultures containing recombinant human erythropoietin suppressed BFU-E growth in a dose-dependent manner (by 55.2%, range 47.3-63.3%, p cultivating highly enriched CD34+ cells. BFU-E growth from PBMC also was markedly suppressed in the presence of a neutralizing anti-granulocyte-macrophage colony-stimulating factor (GM-CSF) antibody (by 48.7%, range 32.9-61.2% inhibition,p < 0.01), but not by neutralizing antibodies against granulocyte colony-stimulating factor and interleukin-3. This suggests a stimulatory role of endogenously released GM-CSF on BFU-E formation. Also, the addition of exogenous GM-CSF completely restored IL-10-induced suppression of BFU-E growth. To determine the cellular source of GM-CSF production, we analyzed GM-CSF levels in suspension cultures containing PBMC that were either depleted of monocytes or T cells. Monocyte-depleted PBMC showed spontaneous production of increasing amounts of GM-CSF on days 3, 5, and 7, respectively, which could be suppressed by IL-10, whereas GM-CSF levels did not increase in cultures containing T-cell-depleted PBMC. Our data indicate that IL-10 inhibits the growth of erythroid progenitor cells in vitro, most likely by suppression of endogenous GM-CSF production from T cells.

  12. X-ray powder diffraction characterization of the large-volume unit cell of the M8 murataite polytype

    OpenAIRE

    MAKI, Ryosuke S. S.; Morgan, Peter E. D.; Suzuki, Yoshikazu

    2016-01-01

    We have used conventional X-ray powder diffraction to study one of the largest volume inorganic mixed oxide unit-supercell structures done so far. This necessitated some small-angle X-ray scattering-like observations at low angles from

  13. Use of the Primitive Unit Cell in Understanding Subtle Features of the Cubic Closest-Packed Structure

    Science.gov (United States)

    Hawkins, John A.; Rittenhouse, Jeffrey L.; Soper, Linda M.; Rittenhouse, Robert C.

    2008-01-01

    One of the most important crystal structures adopted by metals is characterized by the "abcabc"...stacking of close-packed layers. This structure is commonly referred to in textbooks as the cubic close-packed (ccp) or face-centered cubic (fcc) structure, since the entire lattice can be generated by replication of a face-centered cubic unit cell…

  14. Crystallographic orientation and electrode nature are key factors for electric current generation by Geobacter sulfurreducens.

    Science.gov (United States)

    Maestro, Beatriz; Ortiz, Juan M; Schrott, Germán; Busalmen, Juan P; Climent, Víctor; Feliu, Juan M

    2014-08-01

    We have investigated the influence of electrode material and crystallographic structure on electron transfer and biofilm formation of Geobacter sulfurreducens. Single-crystal gold-Au(110), Au(111), Au(210)-and platinum-Pt(100), Pt(110), Pt(111), Pt(210)-electrodes were tested and compared to graphite rods. G. sulfurreducens electrochemically interacts with all these materials with different attachment kinetics and final current production, although redox species involved in the electron transfer to the anode are virtually the same in all cases. Initial bacterial colonization was fastest on graphite up to the monolayer level, whereas gold electrodes led to higher final current densities. Crystal geometry was shown to have an important influence, with Au(210) sustaining a current density of up to 1442±101μAcm(-2) at the steady state, over Au(111) with 961±94μAcm(-2) and Au(110) with 944±89μAcm(-2). On the other hand, the platinum electrodes displayed the lowest performances, including Pt(210). Our results indicate that both crystal geometry and electrode material are key parameters for the efficient interaction of bacteria with the substrate and should be considered for the design of novel materials and microbial devices to optimize energy production.

  15. Synthetic, crystallographic, and computational study of copper(II) complexes of ethylenediaminetetracarboxylate ligands.

    Science.gov (United States)

    Matović, Zoran D; Miletić, Vesna D; Ćendić, Marina; Meetsma, Auke; van Koningsbruggen, Petra J; Deeth, Robert J

    2013-02-04

    Copper(II) complexes of hexadentate ethylenediaminetetracarboxylic acid type ligands H(4)eda3p and H(4)eddadp (H(4)eda3p = ethylenediamine-N-acetic-N,N',N'-tri-3-propionic acid; H(4)eddadp = ethylenediamine-N,N'-diacetic-N,N'-di-3-propionic acid) have been prepared. An octahedral trans(O(6)) geometry (two propionate ligands coordinated in axial positions) has been established crystallographically for the Ba[Cu(eda3p)]·8H(2)O compound, while Ba[Cu(eddadp)]·8H(2)O is proposed to adopt a trans(O(5)) geometry (two axial acetates) on the basis of density functional theory calculations and comparisons of IR and UV-vis spectral data. Experimental and computed structural data correlating similar copper(II) chelate complexes have been used to better understand the isomerism and departure from regular octahedral geometry within the series. The in-plane O-Cu-N chelate angles show the smallest deviation from the ideal octahedral value of 90°, and hence the lowest strain, for the eddadp complex with two equatorial β-propionate rings. A linear dependence between tetragonality and the number of five-membered rings has been established. A natural bonding orbital analysis of the series of complexes is also presented.

  16. On elliptic Calogero-Moser systems for complex crystallographic reflection groups

    CERN Document Server

    Etingof, Pavel; Ma, Xiaoguang; Veselov, Alexander

    2010-01-01

    To every irreducible finite crystallographic reflection group (i.e., an irreducible finite reflection group G acting faithfully on an abelian variety X), we attach a family of classical and quantum integrable systems on X (with meromorphic coefficients). These families are parametrized by G-invariant functions of pairs (T,s), where T is a hypertorus in X (of codimension 1), and s in G is a reflection acting trivially on T. If G is a real reflection group, these families reduce to the known generalizations of elliptic Calogero-Moser systems, but in the non-real case they appear to be new. We give two constructions of the integrals of these systems - an explicit construction as limits of classical Calogero-Moser Hamiltonians of elliptic Dunkl operators as the dynamical parameter goes to 0 (implementing an idea of arXiv:hep-th/9403178), and a geometric construction as global sections of sheaves of elliptic Cherednik algebras for the critical value of the twisting parameter. We also prove algebraic integrability ...

  17. Surface energy-mediated construction of anisotropic semiconductor wires with selective crystallographic polarity

    Science.gov (United States)

    Sohn, Jung Inn; Hong, Woong-Ki; Lee, Sunghoon; Lee, Sanghyo; Ku, Jiyeon; Park, Young Jun; Hong, Jinpyo; Hwang, Sungwoo; Park, Kyung Ho; Warner, Jamie H.; Cha, Seungnam; Kim, Jong Min

    2014-07-01

    ZnO is a wide band-gap semiconductor with piezoelectric properties suitable for opto-electronics, sensors, and as an electrode material. Controlling the shape and crystallography of any semiconducting nanomaterial is a key step towards extending their use in applications. Whilst anisotropic ZnO wires have been routinely fabricated, precise control over the specific surface facets and tailoring of polar and non-polar growth directions still requires significant refinement. Manipulating the surface energy of crystal facets is a generic approach for the rational design and growth of one-dimensional (1D) building blocks. Although the surface energy is one basic factor for governing crystal nucleation and growth of anisotropic 1D structures, structural control based on surface energy minimization has not been yet demonstrated. Here, we report an electronic configuration scheme to rationally modulate surface electrostatic energies for crystallographic-selective growth of ZnO wires. The facets and orientations of ZnO wires are transformed between hexagonal and rectangular/diamond cross-sections with polar and non-polar growth directions, exhibiting different optical and piezoelectrical properties. Our novel synthetic route for ZnO wire fabrication provides new opportunities for future opto-electronics, piezoelectronics, and electronics, with new topological properties.

  18. Protein structure prediction provides comparable performance to crystallographic structures in docking-based virtual screening.

    Science.gov (United States)

    Du, Hongying; Brender, Jeffrey R; Zhang, Jian; Zhang, Yang

    2015-01-01

    Structure based virtual screening has largely been limited to protein targets for which either an experimental structure is available or a strongly homologous template exists so that a high-resolution model can be constructed. The performance of state of the art protein structure predictions in virtual screening in systems where only weakly homologous templates are available is largely untested. Using the challenging DUD database of structural decoys, we show here that even using templates with only weak sequence homology (identity) structural models can be constructed by I-TASSER which achieve comparable enrichment rates to using the experimental bound crystal structure in the majority of the cases studied. For 65% of the targets, the I-TASSER models, which are constructed essentially in the apo conformations, reached 70% of the virtual screening performance of using the holo-crystal structures. A correlation was observed between the success of I-TASSER in modeling the global fold and local structures in the binding pockets of the proteins versus the relative success in virtual screening. The virtual screening performance can be further improved by the recognition of chemical features of the ligand compounds. These results suggest that the combination of structure-based docking and advanced protein structure modeling methods should be a valuable approach to the large-scale drug screening and discovery studies, especially for the proteins lacking crystallographic structures.

  19. Crystallographic and Computational Analyses of AUUCU Repeating RNA That Causes Spinocerebellar Ataxia Type 10 (SCA10).

    Science.gov (United States)

    Park, HaJeung; González, Àlex L; Yildirim, Ilyas; Tran, Tuan; Lohman, Jeremy R; Fang, Pengfei; Guo, Min; Disney, Matthew D

    2015-06-23

    Spinocerebellar ataxia type 10 (SCA10) is caused by a pentanucleotide repeat expansion of r(AUUCU) within intron 9 of the ATXN10 pre-mRNA. The RNA causes disease by a gain-of-function mechanism in which it inactivates proteins involved in RNA biogenesis. Spectroscopic studies showed that r(AUUCU) repeats form a hairpin structure; however, there were no high-resolution structural models prior to this work. Herein, we report the first crystal structure of model r(AUUCU) repeats refined to 2.8 Å and analysis of the structure via molecular dynamics simulations. The r(AUUCU) tracts adopt an overall A-form geometry in which 3 × 3 nucleotide (5')UCU(3')/(3')UCU(5') internal loops are closed by AU pairs. Helical parameters of the refined structure as well as the corresponding electron density map on the crystallographic model reflect dynamic features of the internal loop. The computational analyses captured dynamic motion of the loop closing pairs, which can form single-stranded conformations with relatively low energies. Overall, the results presented here suggest the possibility for r(AUUCU) repeats to form metastable A-from structures, which can rearrange into single-stranded conformations and attract proteins such as heterogeneous nuclear ribonucleoprotein K (hnRNP K). The information presented here may aid in the rational design of therapeutics targeting this RNA.

  20. Scattering of slow ions by various crystallographic planes of tungsten single crystals

    CERN Document Server

    Ermolov, S N; Kortenraad, R; Must, B; Shtinov, E D; Brongersma, K K

    2002-01-01

    The dependence of low-energy ion scattering signal intensity on single crystal surface orientation is investigated, and it is shown that this dependence is not necessarily in direct proportion to atomic density in the uppermost atomic layer. On the basis of comparison of signals from various crystallographic planes of a high purity W single crystal a conclusion is made that the ions scattered from more deep atomic layers contribute considerably to the signal measured for the surface with an open structure. It is shown that reference specimens with a known surface density are needed for quantitative analysis of surface composition by the method of low-energy ion scattering. The best reference specimens are well-oriented single crystals with close-packed planes at the surface, since in this case the low-energy ion scattering signal is proportional to atomic density of the uppermost atomic layer. It single crystals with open surface structure are used as reference specimens the contribution of deeper atomic laye...

  1. 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.

  2. Changes of structure and crystallographic texture of cladding tubes from austenitic steel under thermal creep testing

    Science.gov (United States)

    Perlovich, Yu; Isaenkova, M.; Fesenko, V.; Dobrokhotov, P.; Tselishchev, A.

    2016-04-01

    The process of changes in structure and crystallographic texture of cladding tubes from austenitic steel ChS68 under thermal creep testing were studied. Testing of tubes was conducted at the temperature 700 oC in the air by their stretching in axial direction under the stress 160 MPa until rupture. By data of phase and texture analysis a number of processes, accompanying plastic deformation of tubes during thermal creep tests at elevated temperature, were identified. The main texture components of original tube, as well as texture components of different parts of the tested tube are {110} and {112}. In the rupture zone the component of the texture of tension with axis along the tube axis becomes stronger. This effect is connected with activation of dislocation slip in the deformed area of tested tube near the new-formed neck. At the same time the character of texture changes in the zone of tube rupture indicates to development of the dynamic recrystallization, conditioned by the total influence of all factors, which control the passage in the tube of thermal creep. In addition, it was revealed the activation of martensitic transformations in the zone of maximal deformation of tube as a result of its creep tests.

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

    Science.gov (United States)

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

    2011-04-13

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

  4. Protein crystallography for aspiring crystallographers or how to avoid pitfalls and traps in macromolecular structure determination.

    Science.gov (United States)

    Wlodawer, Alexander; Minor, Wladek; Dauter, Zbigniew; Jaskolski, Mariusz

    2013-11-01

    The number of macromolecular structures deposited in the Protein Data Bank now approaches 100,000, with the vast majority of them determined by crystallographic methods. Thousands of papers describing such structures have been published in the scientific literature, and 20 Nobel Prizes in chemistry or medicine have been awarded for discoveries based on macromolecular crystallography. New hardware and software tools have made crystallography appear to be an almost routine (but still far from being analytical) technique and many structures are now being determined by scientists with very limited experience in the practical aspects of the field. However, this apparent ease is sometimes illusory and proper procedures need to be followed to maintain high standards of structure quality. In addition, many noncrystallographers may have problems with the critical evaluation and interpretation of structural results published in the scientific literature. The present review provides an outline of the technical aspects of crystallography for less experienced practitioners, as well as information that might be useful for users of macromolecular structures, aiming to show them how to interpret (but not overinterpret) the information present in the coordinate files and in their description. A discussion of the extent of information that can be gleaned from the atomic coordinates of structures solved at different resolution is provided, as well as problems and pitfalls encountered in structure determination and interpretation.

  5. A new systematic framework for crystallographic analysis of atom probe data

    Energy Technology Data Exchange (ETDEWEB)

    Araullo-Peters, Vicente J., E-mail: vicente.araullopeters@gmail.com [Australian Centre for Microscopy and Microanalysis, University of Sydney (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, University of Sydney (Australia); Breen, Andrew; Ceguerra, Anna V. [Australian Centre for Microscopy and Microanalysis, University of Sydney (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, University of Sydney (Australia); Gault, Baptiste [Department of Materials, University of Oxford, Parks Road, Oxford (United Kingdom); Ringer, Simon P.; Cairney, Julie M. [Australian Centre for Microscopy and Microanalysis, University of Sydney (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, University of Sydney (Australia)

    2015-07-15

    In this article, after a brief introduction to the principles behind atom probe crystallography, we introduce methods for unambiguously determining the presence of crystal planes within atom probe datasets, as well as their characteristics: location; orientation and interplanar spacing. These methods, which we refer to as plane orientation extraction (POE) and local crystallography mapping (LCM) make use of real-space data and allow for systematic analyses. We present here application of POE and LCM to datasets of pure Al, industrial aluminium alloys and doped-silicon. Data was collected both in DC voltage mode and laser-assisted mode (in the latter of which extracting crystallographic information is known to be more difficult due to distortions). The nature of the atomic planes in both datasets was extracted and analysed. - Highlights: • A new analysis method was designed that determines if reconstructed planes are present in atom probe data. • The location, orientation, and planar spacing of these planes are obtained. • This method was applied to simulated, aluminium alloy and silicon data where the extent of planes was shown to vary considerably. • This method can be used to examine atom probe reconstruction quality.

  6. Microstructures and crystallographic preferred orientation of anorthosites from Oman ophiolite and the dynamics of melt lenses

    Science.gov (United States)

    Morales, Luiz F. G.; Boudier, FrançOise; Nicolas, Adolphe

    2011-04-01

    Microstructures and crystallographic preferred orientation (CPO) of anorthosite samples interlayered in the upper and lower gabbro sections in the Oman ophiolite were analyzed in this paper. In the anorthosites registering the dynamics of the melt lenses, foliation is flat lying and starts to develop a few meters below the root zone of the sheeted dike complex (RZSDC). Microstructures and CPO of these rocks were developed in response to four different mechanisms: (1) density-controlled settling of plagioclase on the lens floor, (2) deposition of anorthosites related to convection currents, (3) melt compaction, and (4) uncompacted melt accumulation. In these anorthosites, the poles to (010) of plagioclase are parallel to the flow plane of convection, whereas the [100] axes and poles to (001) express the convection flow direction and the axis of convection rolls, respectively. The effect of subsidence of melt lens floor is recorded immediately below the RZSDC and is characterized by the rapid (but progressive) development of dipping foliation and lineation, reflecting the increase of deformation downsection. The degree of foliation and CPO development in the anorthosites is directly related to the distance of the center of the melt lenses before the subsidence starts. Despite the uncertain origin of the anorthosites from the lower gabbro section, all the samples lost the magmatic microstructural characteristics and presently are reequilibrated aggregates. However, they still preserve plagioclase CPO, where some of these patterns present similarities with the anorthosites from the upper gabbro section, but no evidence of intracrystalline deformation under high temperatures.

  7. Crystallization and preliminary X-ray crystallographic analysis of yeast NAD{sup +}-specific isocitrate dehydrogenase

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Gang [Department of Biochemistry, University of Texas Health Science Center, San Antonio, TX 78229-3900 (United States); Taylor, Alexander B. [Department of Biochemistry, University of Texas Health Science Center, San Antonio, TX 78229-3900 (United States); X-ray Crystallography Core Laboratory, University of Texas Health Science Center, San Antonio, TX 78229-3900 (United States); McAlister-Henn, Lee [Department of Biochemistry, University of Texas Health Science Center, San Antonio, TX 78229-3900 (United States); Hart, P. John, E-mail: pjhart@biochem.uthscsa.edu [Department of Biochemistry, University of Texas Health Science Center, San Antonio, TX 78229-3900 (United States); X-ray Crystallography Core Laboratory, University of Texas Health Science Center, San Antonio, TX 78229-3900 (United States)

    2005-05-01

    Yeast NAD{sup +}-isocitrate dehydrogenase has been purified and crystallized using sodium citrate, a competitive inhibitor of the enzyme, as a precipitant. Preliminary X-ray analyses indicate the molecular boundaries of the molecule and large continuous solvent channels in the crystal. NAD{sup +}-specific isocitrate dehydrogenase (IDH; EC 1.1.1.41) is a complex allosterically regulated enzyme in the tricarboxylic acid cycle. Yeast IDH is believed to be an octamer containing four catalytic IDH2 and four regulatory IDH1 subunits. Crystals of yeast IDH have been obtained and optimized using sodium citrate, a competitive inhibitor of the enzyme, as the precipitating agent. The crystals belong to space group R3, with unit-cell parameters a = 302.0, c = 112.1 Å. Diffraction data were collected to 2.9 Å from a native crystal and to 4.0 Å using multiwavelength anomalous diffraction (MAD) methods from an osmium derivative. Initial electron-density maps reveal large solvent channels and the molecular boundaries of the allosteric IDH multimer.

  8. Crystallization and preliminary crystallographic analysis of poly(3-hydroxybutyrate) depolymerase from Bacillus thuringiensis

    Science.gov (United States)

    Wang, Yung-Lin; Lin, Yi-Ting; Chen, Chia-Lin; Shaw, Gwo-Chyuan; Liaw, Shwu-Huey

    2014-01-01

    Poly[(R)-3-hydroxybutyrate] (PHB) is a microbial biopolymer that has been commercialized as biodegradable plastics. The key enzyme for the degradation is PHB depolymerase (PhaZ). A new intracellular PhaZ from Bacillus thuringiensis (BtPhaZ) has been screened for potential applications in polymer biodegradation. Recombinant BtPhaZ was crystallized using 25% polyethylene glycol 3350, 0.2 M ammonium acetate, 0.1 M bis-tris pH 6.5 at 288 K. The crystals belonged to space group P1, with unit-cell parameters a = 42.97, b = 83.23, c = 85.50 Å, α = 73.45, β = 82.83, γ = 83.49°. An X-ray diffraction data set was collected to 1.42 Å resolution with an R merge of 6.4%. Unexpectedly, a molecular-replacement solution was obtained using the crystal structure of Streptomyces lividans chloroperoxidase as a template, which shares 24% sequence identity to BtPhaZ. This is the first crystal structure of an intracellular poly(3-hydroxybutyrate) depolymerase. PMID:25286954

  9. Crystallization and preliminary crystallographic analysis of histamine dehydrogenase from Natrinema gari BCC 24369.

    Science.gov (United States)

    Zhou, Dongwen; Visessanguan, Wonnop; Chaikaew, Siriporn; Benjakul, Soottawat; Oda, Kohei; Wlodawer, Alexander

    2014-07-01

    Histamine dehydrogenase (HADH) catalyzes the oxidative deamination of histamine, resulting in the production of imidazole acetaldehyde and an ammonium ion. The enzyme isolated from the newly identified halophilic archaeon Natrinema gari BCC 24369 is significantly different from the previously described protein from Nocardioides simplex. This newly identified HADH comprises three subunits with molecular weights of 49.0, 24.7 and 23.9 kDa, respectively, and is optimally active under high-salt conditions (3.5-5 M NaCl). As a step in the exploration of the unique properties of the protein, the HADH heterotrimer was purified and crystallized. Crystals were obtained using the sitting-drop vapor-diffusion method from a solution composed of 0.2 M calcium chloride dihydrate, 0.1 M HEPES pH 7.5, 28% PEG 400. Diffraction data were collected at -173°C to a resolution limit of 2.4 Å on the Southeast Regional Collaborative Access Team (SER-CAT) beamline 22-ID at the Advanced Photon Source, Argonne National Laboratory. The crystals belonged to the monoclinic space group C2, with unit-cell parameters a=211.9, b=58.6, c=135.4 Å, β=103.0°. The estimated Matthews coefficient is 3.21 Å3 Da(-1), corresponding to 61.7% solvent content.

  10. Crystallographic analysis of TPP riboswitch binding by small-molecule ligands discovered through fragment-based drug discovery approaches.

    Science.gov (United States)

    Warner, Katherine Deigan; Ferré-D'Amaré, Adrian R

    2014-01-01

    Riboswitches are structured mRNA elements that regulate gene expression in response to metabolite or second-messenger binding and are promising targets for drug discovery. Fragment-based drug discovery methods have identified weakly binding small molecule "fragments" that bind a thiamine pyrophosphate (TPP) riboswitch. However, these fragments require substantial chemical elaboration into more potent, drug-like molecules. Structure determination of the fragments bound to the riboswitch is the necessary next step. In this chapter, we describe the methods for co-crystallization and structure determination of fragment-bound TPP riboswitch structures. We focus on considerations for screening crystallization conditions across multiple crystal forms and provide guidance for building the fragment into the refined crystallographic model. These methods are broadly applicable for crystallographic analyses of any small molecules that bind structured RNAs.

  11. Glassy Carbon Electrode-Supported Au Nanoparticles for the Glucose Electrooxidation: On the Role of Crystallographic Orientation

    Directory of Open Access Journals (Sweden)

    M. Guerra-Balcázar

    2012-01-01

    Full Text Available Glucose electrooxidation in alkaline solution was examined using glassy carbon electrodes modified with Au nanoparticles. Au nanoparticles were prepared following the two-phase protocol and characterized by transmission electron microscopy (TEM, UV-Vis spectroscopy, X-ray diffraction spectroscopy (XRD, and cyclic voltammetry (CV. It was found that, under the study conditions, it is possible to obtain nanoparticles between 1 and 5 nm; also it was found that the crystallographic orientation is strongly influenced by the ratio metal/thiol and to a lesser extent by the synthesis temperature. The voltammetric response for the electrocatalytic oxidation of glucose at carbon Au nanoparticle-modified electrode shows an increasing activity with nanoparticles size. Electroactivity and possibly selectivity are found to be nanoparticles' crystallographic orientation dependent. Classical electrochemical analysis shows that glucose electrooxidation is a diffusion-controlled process followed by a homogenous reaction.

  12. Structure and magnetic properties of a new anion-deficient perovskite Pb{sub 2}Ba{sub 2}BiFe{sub 4}ScO{sub 13} with crystallographic shear structure

    Energy Technology Data Exchange (ETDEWEB)

    Batuk, Maria, E-mail: Maria.Batuk@ua.ac.be [Electron Microscopy for Materials Research (EMAT), University of Antwerp, Groenenborgerlaan 171, B-2020, Antwerp (Belgium); Tyablikov, Oleg A. [Department of Chemistry, Moscow State University, 119991 Moscow (Russian Federation); Tsirlin, Alexander A. [National Institute of Chemical Physics and Biophysics, 12618 Tallinn (Estonia); Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Str. 40, 01187 Dresden (Germany); Kazakov, Sergey M.; Rozova, Marina G.; Pokholok, Konstantin V.; Filimonov, Dmitry S.; Antipov, Evgeny V. [Department of Chemistry, Moscow State University, 119991 Moscow (Russian Federation); Abakumov, Artem M. [Electron Microscopy for Materials Research (EMAT), University of Antwerp, Groenenborgerlaan 171, B-2020, Antwerp (Belgium); Department of Chemistry, Moscow State University, 119991 Moscow (Russian Federation); Hadermann, Joke [Electron Microscopy for Materials Research (EMAT), University of Antwerp, Groenenborgerlaan 171, B-2020, Antwerp (Belgium)

    2013-09-01

    Graphical abstract: - Highlights: • Pb{sub 2}Ba{sub 2}BiFe{sub 4}ScO{sub 13} was obtained by solid state synthesis. • Its structure was refined from combination of XPD and TEM. • It is a new member of the perovskite-related homologous series A{sub n}B{sub n}O{sub 3n−2} with n = 5. • Pb{sub 2}Ba{sub 2}BiFe{sub 4}ScO{sub 13} is antiferromagnetically ordered below T{sub N} ≈350 K. - Abstract: Pb{sub 2}Ba{sub 2}BiFe{sub 4}ScO{sub 13}, a new n = 5 member of the oxygen-deficient perovskite-based A{sub n}B{sub n}O{sub 3n−2} homologous series, was synthesized using a solid-state method. The crystal structure of Pb{sub 2}Ba{sub 2}BiFe{sub 4}ScO{sub 13} was investigated by a combination of synchrotron X-ray powder diffraction, electron diffraction, high-angle annular dark-field scanning transmission electron microscopy and Mössbauer spectroscopy. At 900 K, it crystallizes in the Ammm space group with the unit cell parameters a = 5.8459(1) Å, b = 4.0426(1) Å, and c = 27.3435(1) Å. In the Pb{sub 2}Ba{sub 2}BiFe{sub 4}ScO{sub 13} structure, quasi-two-dimensional perovskite blocks are periodically interleaved with ½[1 1 0] (1{sup ¯}01){sub p} crystallographic shear (CS) planes. At the CS planes, the corner-sharing FeO{sub 6} octahedra are transformed into chains of edge-sharing FeO{sub 5} distorted tetragonal pyramids. B-positions of the perovskite blocks between the CS planes are jointly occupied by Fe{sup 3+} and Sc{sup 3+}. The chains of the FeO{sub 5} pyramids and (Fe,Sc)O{sub 6} octahedra delimit six-sided tunnels that are occupied by double columns of cations with a lone electron pair (Pb{sup 2+}). The remaining A-cations (Bi{sup 3+}, Ba{sup 2+}) occupy positions in the perovskite block. According to the magnetic susceptibility measurements, Pb{sub 2}Ba{sub 2}BiFe{sub 4}ScO{sub 13} is antiferromagnetically ordered below T{sub N} ≈350 K.

  13. Crystallographic Features and State Stability of the Decagonal Quasicrystal in the Al-Co-Cu Alloy System

    Science.gov (United States)

    Nakayama, Kei; Mizutani, Akito; Koyama, Yasumasa

    2016-11-01

    In the Al-Co-Cu alloy system, both the decagonal quasicrystal with the space group of Poverline{10}m2 and its approximant Al13Co4 phase with monoclinic Cm symmetry are present around 20 at. % Co-10 at. % Cu. In this study, we examined the crystallographic features of prepared Al-(30 - x) at. % Co-x at. % Cu samples mainly by transmission electron microscopy in order to make clear the crystallographic relation between the decagonal quasicrystal and the monoclinic Al13Co4 structure. The results revealed a coexistence state consisting of decagonal quasicrystal and approximant Al13Co4 regions in Al-20 at. % Co-10 at. % Cu alloy samples. With the help of the coexistence state, the orientation relationship was established between the monoclinic Al13Co4 structure and the decagonal quasicrystal. In the determined relationship, the crystallographic axis in the quasicrystal was found to be parallel to the normal direction of the (010)m plane in the Al13Co4 structure, where the subscript m denotes the monoclinic system. Based on data obtained experimentally, the state stability of the decagonal quasicrystal was also examined in terms of the Hume-Rothery (HR) mechanism on the basis of the nearly-free-electron approximation. It was found that a model based on the HR mechanism could explain the crystallographic features such as electron diffraction patterns and atomic arrangements found in the decagonal quasicrystal. In other words, the HR mechanism is most likely appropriate for the stability of the decagonal quasicrystal in the Al-Co-Cu alloy system.

  14. The fcc-bcc crystallographic orientation relationship in AlxCoCrFeNi high-entropy alloys

    NARCIS (Netherlands)

    Rao, J. C.; Ocelik, V.; Vainchtein, D.; Tang, Z.; Liaw, P. K.; De Hosson, J. Th. M.

    2016-01-01

    This paper concentrates on the crystallographic-orientation relationship between the various phases in the Al-Co-Cr-Fe-Ni high-entropy alloys. Two types of orientation relationships of bcc phases (some with ordered B2 structures) and fcc matrix were observed in Al0.5CoCrFeNi and Al0.7CoCrFeNi alloys

  15. Self-Assembled Monolayers: Star-Shaped Crystallographic Cracking of Localized Nanoporous Defects (Adv. Mater. 33/2015).

    Science.gov (United States)

    Renner, Frank Uwe; Ankah, Genesis Ngwa; Bashir, Asif; Ma, Duancheng; Biedermann, P Ulrich; Shrestha, Buddha Ratna; Nellessen, Monika; Khorashadizadeh, Anahita; Losada-Pérez, Patricia; Duarte, Maria Jazmin; Raabe, Dierk; Valtiner, Markus

    2015-09-02

    On page 4877, F. U. Renner, A. Bashir, M. Valtiner, and co-workers describe a star-like dealloying corrosion morphology that appears during the localized attack of smooth well-prepared Cu-Au surfaces. The surfaces are initially protected by thiol or selenol inhibitior films. Localized dealloying of Cu-Au produces nanoporous gold under stress and crystallographic cracks - thereby opening a new approach combining surface science with nanoscale mechanical testing.

  16. A numerical investigation of grain shape and crystallographic texture effects on the plastic strain localization in friction stir weld zones

    Science.gov (United States)

    Romanova, V.; Balokhonov, R.; Batukhtina, E.; Shakhidjanov, V.

    2015-10-01

    Crystal plasticity approaches were adopted to build models accounting for the microstructure and texture observed in different friction stir weld zones. To this end, a numerical investigation of crystallographic texture and grain shape effects on the plastic strain localization in a friction stir weld of an aluminum-base alloy was performed. The presence of texture was found to give rise to pronounced mesoscale plastic strain localization.

  17. Coupled Crystal Plasticity-Phase Field Fracture Simulation Study on Damage Evolution Around a Void: Pore Shape Versus Crystallographic Orientation

    Science.gov (United States)

    Diehl, Martin; Wicke, Marcel; Shanthraj, Pratheek; Roters, Franz; Brueckner-Foit, Angelika; Raabe, Dierk

    2017-03-01

    Various mechanisms such as anisotropic plastic flow, damage nucleation, and crack propagation govern the overall mechanical response of structural materials. Understanding how these mechanisms interact, i.e. if they amplify mutually or compete with each other, is an essential prerequisite for the design of improved alloys. This study shows—by using the free and open source software DAMASK (the Düsseldorf Advanced Material Simulation Kit)—how the coupling of crystal plasticity and phase field fracture methods can increase the understanding of the complex interplay between crystallographic orientation and the geometry of a void. To this end, crack initiation and propagation around an experimentally obtained pore with complex shape is investigated and compared to the situation of a simplified spherical void. Three different crystallographic orientations of the aluminum matrix hosting the defects are considered. It is shown that crack initiation and propagation depend in a non-trivial way on crystallographic orientation and its associated plastic behavior as well as on the shape of the pore.

  18. The effect of magnetic annealing on crystallographic texture and magnetic properties of Fe-2.6% Si

    Energy Technology Data Exchange (ETDEWEB)

    Salih, M.Z., E-mail: mohammedzs2007@hotmail.com [Institut für Werkstoffkunde und Werkstofftechnik, TU Clausthal, Agricolastraße 6, D-38678 Clausthal-Zellerfeld (Germany); Uhlarz, M. [Dresden High Magnetic Field Laboratory (HLD), Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstraße 400, D-01328 Dresden (Germany); Pyczak, F. [Instiute of Materials Research, Helmholtz-Zentrum Geesthacht, Max-Planck-Straße 1, D-21502 Geesthacht (Germany); Brokmeier, H.-G. [Institut für Werkstoffkunde und Werkstofftechnik, TU Clausthal, Agricolastraße 6, D-38678 Clausthal-Zellerfeld (Germany); Instiute of Materials Research, Helmholtz-Zentrum Geesthacht, Max-Planck-Straße 1, D-21502 Geesthacht (Germany); Weidenfeller, B. [Institut für Elektrochemie, Abteilung für Materialwissenschaft, Arnold-Sommerfeld-Straße 6, D-38678 Clausthal-Zellerfeld (Germany); Al-hamdany, N. [Institut für Werkstoffkunde und Werkstofftechnik, TU Clausthal, Agricolastraße 6, D-38678 Clausthal-Zellerfeld (Germany); Gan, W.M. [Instiute of Materials Research, Helmholtz-Zentrum Geesthacht, Max-Planck-Straße 1, D-21502 Geesthacht (Germany); Zhong, Z.Y. [Institut für Werkstoffkunde und Werkstofftechnik, TU Clausthal, Agricolastraße 6, D-38678 Clausthal-Zellerfeld (Germany); Schell, N. [Instiute of Materials Research, Helmholtz-Zentrum Geesthacht, Max-Planck-Straße 1, D-21502 Geesthacht (Germany)

    2015-05-01

    The effect of magnetic annealing on crystallographic texture, microstructure, defects density and magnetic properties of a Fe-2.6% Si steel has been analyzed. After two stage cold rolling (75% and 60% cold rolled) with intermediate annealing process at (600 °C/1 h) the sample annealed at 600 °C for one hour during which different magnetic field of 0, 7 and 14 T were applied has been investigated. The effect of defects density after cold rolling process on the recrystallization texture and magnetic properties was characterized. Heat treatments under a high external field of 14 T show a drastic improvement of the magnetic properties such as significantly increased permeability. Neutron diffraction measurements were preferred for measurement of the bulk sample texture so that sufficient grain statistics were obtained. Because of its small wavelength (0.05–0.2 Å) Synchrotron diffraction with high photon energy was used to evaluate the defects density by a modified Williamson–Hall plot. - Highlights: • We show the effect of the magnetic annealing after intermediate cold rolling on the crystallographic texture and magnetic properties. • Due the coarse grained we used Neutron diffraction for texture measurement. • We used hysteresis recorder to measure the magnetic properties. • The magnetic annealing leads to drastic improvements of the magnetic properties such as significantly increased permeability. • We show the effect of defect density on the crystallographic texture and magnetic properties.

  19. Red blood cell transfusions--are we narrowing the evidence-practice gap? An observational study in 5 Israeli intensive care units.

    Science.gov (United States)

    Cohen, Jonathan; Kagan, Ilya; Hershcovici, Remos; Bursztein-De Myttenaere, Sylvianne; Makhoul, Nicola; Samkohvalov, Alexander; Hersch, Moshe; Einav, Sharon; Berezovsky, Vadim; Jakobson, Daniel Jorge; Singer, Pierre

    2011-02-01

    The aim of the study was to document transfusion practices in a cross section of general intensive care units (ICUs) in Israel and to determine whether current guidelines are being applied. This prospective study was performed in 5 general ICUs in Israel over a 3-month period. Red cell transfusion data collected on consecutive patients included the trigger, units transfused per transfusion event, and indications, categorized either to treat a specified condition for which transfusions may be beneficial (acute hemorrhage, acute myocardial ischemia, or severe sepsis) or to treat a low hemoglobin concentration. Of the 238 patients studied, 50% received at least one red blood cell transfusion. The main indication for transfusion (43.7%, or 162/368 U transfused) was to treat a low hemoglobin concentration, in the absence of one of the specified conditions. Total red cell use was 3.0 ± 2.9 U per admission, and patients received a mean of 1.2 ± 0.4 U per transfusion event. The transfusion trigger for the whole group was 7.9 ± 1.1 g/dL. This did not differ significantly between the indications apart from a significantly higher trigger for patients with acute myocardial ischemia (8.8 ± 0.9 g/dL). In addition, patients with a history of heart disease had a higher trigger irrespective of the primary indication for transfusion and received significantly more units per transfusion event. Patients receiving a transfusion had significantly longer ICU stay and hospital mortality. Our study showed that evidence-practice gaps continue to exist, and it appears that physician behavior is mainly driven by the absolute level of hemoglobin. Educational interventions focused on these factors are required to limit the widespread and often unnecessary use of this scarce and potentially harmful resource. Copyright © 2011 Elsevier Inc. All rights reserved.

  20. Endogenous chloride channels of insect sf9 cells. Evidence for coordinated activity of small elementary channel units

    DEFF Research Database (Denmark)

    Larsen, Erik Hviid; Gabriel, S. E.; Stutts, M. J.

    1996-01-01

    ) openings interrupted by similar long closures. In the open state, channels exhibited fast burst-like closures. Since the patches normally contained more than a single channel, it was not possible to measure open and closed dwell-time distributions for comparing single-Cl- channel activity with the kinetic....../150) of approximately 3.5 pS and approximately 35 pS, respectively. All states reversed near the same membrane potential, and they exhibited similar halide ion selectivity, P1 > PCl approximately PBr. Accordingly, Cl- current amplitudes larger than current flow through the smallest channel unit resolved seem to result...... from simultaneous open/shut events of two or more channel units....