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Sample records for refined process structure

  1. Parallel Block Structured Adaptive Mesh Refinement on Graphics Processing Units

    Energy Technology Data Exchange (ETDEWEB)

    Beckingsale, D. A. [Atomic Weapons Establishment (AWE), Aldermaston (United Kingdom); Gaudin, W. P. [Atomic Weapons Establishment (AWE), Aldermaston (United Kingdom); Hornung, R. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Gunney, B. T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Gamblin, T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Herdman, J. A. [Atomic Weapons Establishment (AWE), Aldermaston (United Kingdom); Jarvis, S. A. [Atomic Weapons Establishment (AWE), Aldermaston (United Kingdom)

    2014-11-17

    Block-structured adaptive mesh refinement is a technique that can be used when solving partial differential equations to reduce the number of zones necessary to achieve the required accuracy in areas of interest. These areas (shock fronts, material interfaces, etc.) are recursively covered with finer mesh patches that are grouped into a hierarchy of refinement levels. Despite the potential for large savings in computational requirements and memory usage without a corresponding reduction in accuracy, AMR adds overhead in managing the mesh hierarchy, adding complex communication and data movement requirements to a simulation. In this paper, we describe the design and implementation of a native GPU-based AMR library, including: the classes used to manage data on a mesh patch, the routines used for transferring data between GPUs on different nodes, and the data-parallel operators developed to coarsen and refine mesh data. We validate the performance and accuracy of our implementation using three test problems and two architectures: an eight-node cluster, and over four thousand nodes of Oak Ridge National Laboratory’s Titan supercomputer. Our GPU-based AMR hydrodynamics code performs up to 4.87× faster than the CPU-based implementation, and has been scaled to over four thousand GPUs using a combination of MPI and CUDA.

  2. Detecting Difference between Process Models Based on the Refined Process Structure Tree

    Directory of Open Access Journals (Sweden)

    Jing Fan

    2017-01-01

    Full Text Available The development of mobile workflow management systems (mWfMS leads to large number of business process models. In the meantime, the location restriction embedded in mWfMS may result in different process models for a single business process. In order to help users quickly locate the difference and rebuild the process model, detecting the difference between different process models is needed. Existing detection methods either provide a dissimilarity value to represent the difference or use predefined difference template to generate the result, which cannot reflect the entire composition of the difference. Hence, in this paper, we present a new approach to solve this problem. Firstly, we parse the process models to their corresponding refined process structure trees (PSTs, that is, decomposing a process model into a hierarchy of subprocess models. Then we design a method to convert the PST to its corresponding task based process structure tree (TPST. As a consequence, the problem of detecting difference between two process models is transformed to detect difference between their corresponding TPSTs. Finally, we obtain the difference between two TPSTs based on the divide and conquer strategy, where the difference is described by an edit script and we make the cost of the edit script close to minimum. The extensive experimental evaluation shows that our method can meet the real requirements in terms of precision and efficiency.

  3. Process for refining hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Risenfeld, E H

    1924-11-26

    A process is disclosed for the refining of hydrocarbons or other mixtures through treatment in vapor form with metal catalysts, characterized by such metals being used as catalysts, which are obtained by reduction of the oxide of minerals containing the iron group, and by the vapors of the hydrocarbons, in the presence of the water vapor, being led over these catalysts at temperatures from 200 to 300/sup 0/C.

  4. Crystal structure refinement with SHELXL

    Energy Technology Data Exchange (ETDEWEB)

    Sheldrick, George M., E-mail: gsheldr@shelx.uni-ac.gwdg.de [Department of Structural Chemistry, Georg-August Universität Göttingen, Tammannstraße 4, Göttingen 37077 (Germany)

    2015-01-01

    New features added to the refinement program SHELXL since 2008 are described and explained. The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as ‘a CIF’) containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.

  5. Towards automated crystallographic structure refinement with phenix.refine

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-04-01

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

  6. Towards automated crystallographic structure refinement with phenix.refine

    OpenAIRE

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

    2012-01-01

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

  7. Process for refining shale bitumen

    Energy Technology Data Exchange (ETDEWEB)

    Plauson, H

    1920-09-19

    A process is disclosed for refining shale bitumen for use as heavy mineral oil, characterized by mixtures of blown hard shale pitch and heavy mineral oil being blown with hot air at temperatures of 120 to 150/sup 0/ with 1 to 3 percent sulfur, and if necessary with 0.5 to 3 percent of an aldehyde.

  8. The Charfuel coal refining process

    International Nuclear Information System (INIS)

    Meyer, L.G.

    1991-01-01

    The patented Charfuel coal refining process employs fluidized hydrocracking to produce char and liquid products from virtually all types of volatile-containing coals, including low rank coal and lignite. It is not gasification or liquefaction which require the addition of expensive oxygen or hydrogen or the use of extreme heat or pressure. It is not the German pyrolysis process that merely 'cooks' the coal, producing coke and tar-like liquids. Rather, the Charfuel coal refining process involves thermal hydrocracking which results in the rearrangement of hydrogen within the coal molecule to produce a slate of co-products. In the Charfuel process, pulverized coal is rapidly heated in a reducing atmosphere in the presence of internally generated process hydrogen. This hydrogen rearrangement allows refinement of various ranks of coals to produce a pipeline transportable, slurry-type, environmentally clean boiler fuel and a slate of value-added traditional fuel and chemical feedstock co-products. Using coal and oxygen as the only feedstocks, the Charfuel hydrocracking technology economically removes much of the fuel nitrogen, sulfur, and potential air toxics (such as chlorine, mercury, beryllium, etc.) from the coal, resulting in a high heating value, clean burning fuel which can increase power plant efficiency while reducing operating costs. The paper describes the process, its thermal efficiency, its use in power plants, its pipeline transport, co-products, environmental and energy benefits, and economics

  9. Process for refining naphthalene, etc

    Energy Technology Data Exchange (ETDEWEB)

    Petroff, G

    1922-05-13

    A process is described for the refining of naphthalene, its distillates, and mineral oils by the use of dilute sulfuric acid, characterized in that the oils are oxidized with oxygen of the air and thereafter are treated with 65 to 75 percent sulfuric acid to separate the unsaturated hydrocarbons in the form of polymerized products whereby, if necessary, heating and application of usual or higher pressure can take place.

  10. Role and distribution of strontium during the dissolving and grain refining process of AlSi7Mg alloy's structure

    Energy Technology Data Exchange (ETDEWEB)

    Moldovan, P.; Popescu, G.; Zsigmond, M.; Apostolescu, I. [Universitatea Politehnica, Bucharest (Romania)

    2002-07-01

    The aim of this paper is the study of the modification of AlSi7Mg alloy with two types of master alloys: AlSr10 wire type and AlSr10 block type, at a temperature of 750 C with different contents of strontium. Due to the applicability of the AlSr10 master alloy wire type, the study was mainly elaborated on the dissolving process of this one. Due to this fact we used a 10 mm diameter wire of AlSr10 master alloy, which was introduced in the melt. After the grain refining process we obtained a sample, which was cut at different heights for a better observation of the alloy structure. We can notice that the grain refining degree is not uniform along the sample. Strontium as a grain refiner equalize the qualities of sodium but is much more efficient and keeps its grain refining properties for a longer period of time. The efficiency of the two types of master alloys was compared by the grain refinement degree of AlSi7Mg alloy function of the distance till the lower part of the casting mould and by determination of the grain refinement degree function of strontium content added. We made a micrographic study of the pieces of the sample and we used an optical microscope (OLYMPUS BX 60M) and the image analyzing system was OMNIMENT EXPRESS. Analyzing the results of this study we can see that the AlSi7Mg alloy grain refining degree doesn't depend too much on the form of the master alloy (if is wire or block) but grain refining time is increased when we use block types of master alloy. Also we can see that the cooling rate has a significant influence on the grain refinement degree. The industrial application of the AlSr master alloys are mainly for the light alloys ingots producers and light alloys casting plant for the obtaining of high quality components required by automotive and aeronautical industry. (orig.)

  11. 1991 worldwide refining and gas processing directory

    International Nuclear Information System (INIS)

    Anon.

    1990-01-01

    This book ia an authority for immediate information on the industry. You can use it to find new business, analyze market trends, and to stay in touch with existing contacts while making new ones. The possibilities for business applications are numerous. Arranged by country, all listings in the directory include address, phone, fax and telex numbers, a description of the company's activities, names of key personnel and their titles, corporate headquarters, branch offices and plant sites. This newly revised edition lists more than 2000 companies and nearly 3000 branch offices and plant locations. This east-to-use reference also includes several of the most vital and informative surveys of the industry, including the U.S. Refining Survey, the Worldwide Construction Survey in Refining, Sulfur, Gas Processing and Related Fuels, the Worldwide Refining and Gas Processing Survey, the Worldwide Catalyst Report, and the U.S. and Canadian Lube and Wax Capacities Report from the National Petroleum Refiner's Association

  12. Structural refinement and coarsening in deformed metals

    DEFF Research Database (Denmark)

    Hansen, N.; Huang, X.; Xing, Q.

    2005-01-01

    The microstructural refinement by plastic deformation is analysed in terms of key parameters, the spacing between and the misorientation angle across the boundaries subdividing the structure. Coarsening of such structures by annealing is also characterised. For both deformed and annealed structur...

  13. Refining processes of selected copper alloys

    Directory of Open Access Journals (Sweden)

    S. Rzadkosz

    2009-04-01

    Full Text Available The analysis of the refining effectiveness of the liquid copper and selected copper alloys by various micro additions and special refiningsubstances – was performed. Examinations of an influence of purifying, modifying and deoxidation operations performed in a metal bath on the properties of certain selected alloys based on copper matrix - were made. Refining substances, protecting-purifying slag, deoxidation and modifying substances containing micro additions of such elements as: zirconium, boron, phosphor, sodium, lithium, or their compounds introduced in order to change micro structures and properties of alloys, were applied in examinations. A special attention was directed to macro and micro structures of alloys, their tensile and elongation strength and hot-cracks sensitivity. Refining effects were estimated by comparing the effectiveness of micro structure changes with property changes of copper and its selected alloys from the group of tin bronzes.

  14. Protein Structure Refinement by Optimization

    DEFF Research Database (Denmark)

    Carlsen, Martin

    on whether the three-dimensional structure of a homologous sequence is known. Whether or not a protein model can be used for industrial purposes depends on the quality of the predicted structure. A model can be used to design a drug when the quality is high. The overall goal of this project is to assess...... that correlates maximally to a native-decoy distance. The main contribution of this thesis is methods developed for analyzing the performance of metrically trained knowledge-based potentials and for optimizing their performance while making them less dependent on the decoy set used to define them. We focus...... being at-least a local minimum of the potential. To address how far the current functional form of the potential is from an ideal potential we present two methods for finding the optimal metrically trained potential that simultaneous has a number of native structures as a local minimum. Our results...

  15. Uranium refining process using ion exchange membrane

    International Nuclear Information System (INIS)

    Yamaguchi, Akira

    1977-01-01

    As for the method of refining uranium ore being carried out in Europe and America at present, uranium ore is roughly refined at the mine sites to yellow cake, then this is transported to refineries and refined by dry method. This method has the following faults, namely the number of processes is large, it requires expensive corrosion-resistant materials because of high temperature treatment, and the impurities in uranium tend to increase. On the other hand, in case of EXCER method, treatment is carried out at low temperature, and high purity uranium can be obtained, but the efficiency of electrolytic reduction process is extremely low, and economically infeasible. In the wet refining method called PNC process, uranium tetrafluoride is produced from uranium ore without making yellow cake, therefore the process is rationalized largely, and highly economical. The electrolytic reduction process in this method was developed by Asahi Chemical Industry Co., Ltd. by constructing the pilot plant in Ningyotoge Mine. The ion exchange membrane, the electrodes, and the problems concerning the process and the engineering for commercial plants were investigated. The electrolytic reduction process, the pilot plant, the development of the elements of electrolytic cells, the establishment of analytical process, the measurement of the electrolytic characteristics, the demonstration operation, and the life time of the electrolytic diaphragm are reported. (Kako, I.)

  16. Structure refinement of polycrystalline orthorhombic yttrium ...

    Indian Academy of Sciences (India)

    The perovskite ceramic phases with composition Ca1−YTiO3+ (where = 0.1, 0.2 and 0.3; hereafter CYT-10, CYT-20 and CYT-30) have been synthesized by solid state reaction at 1050°C. The structure refinement using general structure analysis system (GSAS) software converges to satisfactory profile indicators ...

  17. Biomolecular structure refinement using the GROMOS simulation software

    International Nuclear Information System (INIS)

    Schmid, Nathan; Allison, Jane R.; Dolenc, Jožica; Eichenberger, Andreas P.; Kunz, Anna-Pitschna E.; Gunsteren, Wilfred F. van

    2011-01-01

    For the understanding of cellular processes the molecular structure of biomolecules has to be accurately determined. Initial models can be significantly improved by structure refinement techniques. Here, we present the refinement methods and analysis techniques implemented in the GROMOS software for biomolecular simulation. The methodology and some implementation details of the computation of NMR NOE data, 3 J-couplings and residual dipolar couplings, X-ray scattering intensities from crystals and solutions and neutron scattering intensities used in GROMOS is described and refinement strategies and concepts are discussed using example applications. The GROMOS software allows structure refinement combining different types of experimental data with different types of restraining functions, while using a variety of methods to enhance conformational searching and sampling and the thermodynamically calibrated GROMOS force field for biomolecular simulation.

  18. Biomolecular structure refinement using the GROMOS simulation software

    Energy Technology Data Exchange (ETDEWEB)

    Schmid, Nathan; Allison, Jane R.; Dolenc, Jozica; Eichenberger, Andreas P.; Kunz, Anna-Pitschna E.; Gunsteren, Wilfred F. van, E-mail: wfvgn@igc.phys.chem.ethz.ch [Swiss Federal Institute of Technology ETH, Laboratory of Physical Chemistry (Switzerland)

    2011-11-15

    For the understanding of cellular processes the molecular structure of biomolecules has to be accurately determined. Initial models can be significantly improved by structure refinement techniques. Here, we present the refinement methods and analysis techniques implemented in the GROMOS software for biomolecular simulation. The methodology and some implementation details of the computation of NMR NOE data, {sup 3}J-couplings and residual dipolar couplings, X-ray scattering intensities from crystals and solutions and neutron scattering intensities used in GROMOS is described and refinement strategies and concepts are discussed using example applications. The GROMOS software allows structure refinement combining different types of experimental data with different types of restraining functions, while using a variety of methods to enhance conformational searching and sampling and the thermodynamically calibrated GROMOS force field for biomolecular simulation.

  19. Grain refinement through severe plastic deformation (SPD) processing

    International Nuclear Information System (INIS)

    Izairi, N.; Vevecka - Priftaj, A.

    2012-01-01

    There is considerable current interest in processing metallic samples through procedures involving the imposition of severe plastic deformation (SPD). These procedures lead to very significant grain refinement to the submicrometer or even the nanometer level, resulting in advanced physical properties. Among various SPD processes, Equal Channel Angular Pressing, High pressure Torsion and Accumulated Roll Bonding have been widely used for many metals and alloys. In the present work, we present an overview of the most used methods of SPD for grain refinement and the production of bulk nano structured materials with enhancement in their mechanical and functional properties. In order to examine the potential for using ECAP to refine the grain size and improve the mechanical properties, two commercial 5754 Al alloy and AA 3004 , were selected for study. Processing by ECAP gives a reduction in the grain size and an increase in the microhardness. (Author)

  20. Refining glass structure in two dimensions

    Science.gov (United States)

    Sadjadi, Mahdi; Bhattarai, Bishal; Drabold, D. A.; Thorpe, M. F.; Wilson, Mark

    2017-11-01

    Recently determined atomistic scale structures of near-two dimensional bilayers of vitreous silica (using scanning probe and electron microscopy) allow us to refine the experimentally determined coordinates to incorporate the known local chemistry more precisely. Further refinement is achieved by using classical potentials of varying complexity: one using harmonic potentials and the second employing an electrostatic description incorporating polarization effects. These are benchmarked against density functional calculations. Our main findings are that (a) there is a symmetry plane between the two disordered layers, a nice example of an emergent phenomena, (b) the layers are slightly tilted so that the Si-O-Si angle between the two layers is not 180∘ as originally thought but rather 175 ±2∘ , and (c) while interior areas that are not completely imagined can be reliably reconstructed, surface areas are more problematic. It is shown that small crystallites that appear are just as expected statistically in a continuous random network. This provides a good example of the value that can be added to disordered structures imaged at the atomic level by implementing computer refinement.

  1. Grain refinement of Aluminium alloys using friction stir processing

    International Nuclear Information System (INIS)

    Khraisheh, M.

    2004-01-01

    Full text.Friction Stir Processing (FSP) is a new advanced material processing technique used to refine and homogenize the microstructure of sheet metals. FSP is a solid state processing technique that uses a rapidly rotating non-consumable high strength tool steel pin that extends from a cylindrical shoulder. The rotating pin is forced with a predetermined load into the work piece and moved along with the work pieces, while the rotating pin deforms and stirs the locally heated material. It is a hot working process in which a large amount of deformation is imparted to the sheet. FS processed zone is characterized by dynamic recrystallization which results in grain refinement . this promising emerging process needs further investigations to develop optimum process parameters to produce the desired microstructure. In this work, we present preliminary results on the effects of rotational and translational speeds on grain refinement of AA5052. Under certain processing conditions, sub-micron grain structure was produced using this technique

  2. Structural refinement of vitreous silica bilayers

    Science.gov (United States)

    Sadjadi, Mahdi; Wilson, Mark; Thorpe, M. F.

    The importance of glasses resides not only in their applications but in fundamental questions that they put forth. The continuous random network model can successfully describe the glass structure, but determining details, like ring statistics, has always been difficult using only diffraction data. But recent atomic images of 2D vitreous silica bilayers can offer valuable new insights which are hard to be observed directly in 3D silica models/experiments (for references see). However, the experimental results are prone to uncertainty in atomic positions, systematic errors, and being finite. We employ special boundary conditions developed for such networks to refine the experimental structures. We show the best structure can be found by using various potentials to maximize information gained from the experimental samples. We find a range of densities, the so-called flexibility window, in which tetrahedra are perfect. We compare results from simulations using harmonic potentials, MD with atomic polarizabilities included and DFT. We should thank David Drabold and Bishal Bhattarai for useful discussions. Support through NSF Grant # DMS 1564468 is gratefully acknowledged.

  3. Method of optimization of the natural gas refining process

    Energy Technology Data Exchange (ETDEWEB)

    Sadykh-Zade, E.S.; Bagirov, A.A.; Mardakhayev, I.M.; Razamat, M.S.; Tagiyev, V.G.

    1980-01-01

    The SATUM (automatic control system of technical operations) system introduced at the Shatlyk field should assure good quality of gas refining. In order to optimize the natural gas refining processes and experimental-analytical method is used in compiling the mathematical descriptions. The program, compiled in Fortran language, in addition to parameters of optimal conditions gives information on the yield of concentrate and water, concentration and consumption of DEG, composition and characteristics of the gas and condensate. The algorithm for calculating optimum engineering conditions of gas refining is proposed to be used in ''advice'' mode, and also for monitoring progress of the gas refining process.

  4. New Process for Grain Refinement of Aluminum. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Dr. Joseph A. Megy

    2000-09-22

    A new method of grain refining aluminum involving in-situ formation of boride nuclei in molten aluminum just prior to casting has been developed in the subject DOE program over the last thirty months by a team consisting of JDC, Inc., Alcoa Technical Center, GRAS, Inc., Touchstone Labs, and GKS Engineering Services. The Manufacturing process to make boron trichloride for grain refining is much simpler than preparing conventional grain refiners, with attendant environmental, capital, and energy savings. The manufacture of boride grain refining nuclei using the fy-Gem process avoids clusters, salt and oxide inclusions that cause quality problems in aluminum today.

  5. Mathematical aspects of Rietveld refinement and crystal structure ...

    Indian Academy of Sciences (India)

    Administrator

    The core mathematics, goodness-of-fit parameters of Rietveld refinement technique is introduced for structural ... transducers in medical and solar applications (Obmann ..... Prince 1985 in Structure and statistics in crystallography (ed.).

  6. Refining the structure and content of clinical genomic reports.

    Science.gov (United States)

    Dorschner, Michael O; Amendola, Laura M; Shirts, Brian H; Kiedrowski, Lesli; Salama, Joseph; Gordon, Adam S; Fullerton, Stephanie M; Tarczy-Hornoch, Peter; Byers, Peter H; Jarvik, Gail P

    2014-03-01

    To effectively articulate the results of exome and genome sequencing we refined the structure and content of molecular test reports. To communicate results of a randomized control trial aimed at the evaluation of exome sequencing for clinical medicine, we developed a structured narrative report. With feedback from genetics and non-genetics professionals, we developed separate indication-specific and incidental findings reports. Standard test report elements were supplemented with research study-specific language, which highlighted the limitations of exome sequencing and provided detailed, structured results, and interpretations. The report format we developed to communicate research results can easily be transformed for clinical use by removal of research-specific statements and disclaimers. The development of clinical reports for exome sequencing has shown that accurate and open communication between the clinician and laboratory is ideally an ongoing process to address the increasing complexity of molecular genetic testing. © 2014 Wiley Periodicals, Inc.

  7. Distillation modeling for a uranium refining process

    Energy Technology Data Exchange (ETDEWEB)

    Westphal, B.R.

    1996-03-01

    As part of the spent fuel treatment program at Argonne National Laboratory, a vacuum distillation process is being employed for the recovery of uranium following an electrorefining process. Distillation of a salt electrolyte, containing a eutectic mixture of lithium and potassium chlorides, from uranium is achieved by a simple batch operation and is termed {open_quotes}cathode processing{close_quotes}. The incremental distillation of electrolyte salt will be modeled by an equilibrium expression and on a molecular basis since the operation is conducted under moderate vacuum conditions. As processing continues, the two models will be compared and analyzed for correlation with actual operating results. Possible factors that may contribute to aberrations from the models include impurities at the vapor-liquid boundary, distillate reflux, anomalous pressure gradients, and mass transport phenomena at the evaporating surface. Ultimately, the purpose of either process model is to enable the parametric optimization of the process.

  8. i3Drefine software for protein 3D structure refinement and its assessment in CASP10.

    Science.gov (United States)

    Bhattacharya, Debswapna; Cheng, Jianlin

    2013-01-01

    Protein structure refinement refers to the process of improving the qualities of protein structures during structure modeling processes to bring them closer to their native states. Structure refinement has been drawing increasing attention in the community-wide Critical Assessment of techniques for Protein Structure prediction (CASP) experiments since its addition in 8(th) CASP experiment. During the 9(th) and recently concluded 10(th) CASP experiments, a consistent growth in number of refinement targets and participating groups has been witnessed. Yet, protein structure refinement still remains a largely unsolved problem with majority of participating groups in CASP refinement category failed to consistently improve the quality of structures issued for refinement. In order to alleviate this need, we developed a completely automated and computationally efficient protein 3D structure refinement method, i3Drefine, based on an iterative and highly convergent energy minimization algorithm with a powerful all-atom composite physics and knowledge-based force fields and hydrogen bonding (HB) network optimization technique. In the recent community-wide blind experiment, CASP10, i3Drefine (as 'MULTICOM-CONSTRUCT') was ranked as the best method in the server section as per the official assessment of CASP10 experiment. Here we provide the community with free access to i3Drefine software and systematically analyse the performance of i3Drefine in strict blind mode on the refinement targets issued in CASP10 refinement category and compare with other state-of-the-art refinement methods participating in CASP10. Our analysis demonstrates that i3Drefine is only fully-automated server participating in CASP10 exhibiting consistent improvement over the initial structures in both global and local structural quality metrics. Executable version of i3Drefine is freely available at http://protein.rnet.missouri.edu/i3drefine/.

  9. i3Drefine Software for Protein 3D Structure Refinement and Its Assessment in CASP10

    Science.gov (United States)

    Bhattacharya, Debswapna; Cheng, Jianlin

    2013-01-01

    Protein structure refinement refers to the process of improving the qualities of protein structures during structure modeling processes to bring them closer to their native states. Structure refinement has been drawing increasing attention in the community-wide Critical Assessment of techniques for Protein Structure prediction (CASP) experiments since its addition in 8th CASP experiment. During the 9th and recently concluded 10th CASP experiments, a consistent growth in number of refinement targets and participating groups has been witnessed. Yet, protein structure refinement still remains a largely unsolved problem with majority of participating groups in CASP refinement category failed to consistently improve the quality of structures issued for refinement. In order to alleviate this need, we developed a completely automated and computationally efficient protein 3D structure refinement method, i3Drefine, based on an iterative and highly convergent energy minimization algorithm with a powerful all-atom composite physics and knowledge-based force fields and hydrogen bonding (HB) network optimization technique. In the recent community-wide blind experiment, CASP10, i3Drefine (as ‘MULTICOM-CONSTRUCT’) was ranked as the best method in the server section as per the official assessment of CASP10 experiment. Here we provide the community with free access to i3Drefine software and systematically analyse the performance of i3Drefine in strict blind mode on the refinement targets issued in CASP10 refinement category and compare with other state-of-the-art refinement methods participating in CASP10. Our analysis demonstrates that i3Drefine is only fully-automated server participating in CASP10 exhibiting consistent improvement over the initial structures in both global and local structural quality metrics. Executable version of i3Drefine is freely available at http://protein.rnet.missouri.edu/i3drefine/. PMID:23894517

  10. Distillation modeling for a uranium refining process

    International Nuclear Information System (INIS)

    Westphal, B.R.

    1996-01-01

    As part of the spent fuel treatment program at Argonne National Laboratory, a vacuum distillation process is being employed for the recovery of uranium following an electrorefining process. Distillation of a salt electrolyte, containing a eutectic mixture of lithium and potassium chlorides, from uranium is achieved by a simple batch operation and is termed open-quotes cathode processingclose quotes. The incremental distillation of electrolyte salt will be modeled by an equilibrium expression and on a molecular basis since the operation is conducted under moderate vacuum conditions. As processing continues, the two models will be compared and analyzed for correlation with actual operating results. Possible factors that may contribute to aberrations from the models include impurities at the vapor-liquid boundary, distillate reflux, anomalous pressure gradients, and mass transport phenomena at the evaporating surface. Ultimately, the purpose of either process model is to enable the parametric optimization of the process

  11. A new process of electron beam refining of niobium

    International Nuclear Information System (INIS)

    Pinatti, D.G.

    1981-01-01

    A review of thermodynamic equilibrium, the kinetic theory and experimental results of the metal-gas interaction in refractory metals is presented. N 2 , H 2 and CO absorption and desorption take place by a reversible process while O 2 takes place by a irreversible process with atom absorption and metal oxide desorption. A new technology of electron beam refining of Niobium is proposed based on four points: 1) preparation of the aluminothermic reduced electrode, 2) zone refining in the first melt, 3) kinetic theory of refining in the following melts and 4) design of a compact furnace. Experimental results in a pilot plant of 300 KW have shown complete agreement with the proposed technology yielding a productivity 2.4 times larger than the value predicted by the conventional technology of electron beam refining of Niobium. (Author) [pt

  12. Grain size refinement of inconel 718 thermomechanical processing

    International Nuclear Information System (INIS)

    Okimoto, P.C.

    1988-01-01

    Inconel 718 is a Ni-Fe precipitation treated superalloy. It presents good thermal fatigue properties when the material has small grain size. The aim of this work is to study the grain size refinement by thermomechanical processing, through observations of the microstructural evolution and the influence of some of the process variables in the final grain size. The results have shown that this refinement occured by static recrystallization. The presence of precipitates have influenced the final grain size if the deformations are below 60%. For greater deformations the grain size is independent of the precipitate distribution in the matrix and tends to a limit size of 5 μm. (author)

  13. A new concept for product refining in the Purex process

    International Nuclear Information System (INIS)

    Henrich, E.; Bauder, U.; Marquardt, R.

    1986-01-01

    In actual Purex plants the products are refined in additional solvent extraction cycles. Crystallization of uranyl and plutonyl nitrate from aqueous nitric acid solution is proposed as a potentially simpler product refining concept. Suitable crystallization conditions are being investigated in the laboratory using simulated and actual process solutions. A thorough removal of mother liquor is an essential purification step and well washed crystals usually contain less than 1% of an individual impurity. Crystallization simultaneously comprises a product concentration step. Hexavalent uranium can be separated from lower-valent plutonium. An outline of an integrated processing concept is given. Product refining by crystallization is compact; recycling of mother liquor plus wash acid prevents product loss and the generation of additional waste streams. (orig.) [de

  14. Disparity refinement process based on RANSAC plane fitting for ...

    African Journals Online (AJOL)

    ... more accurate than normal flow state-of-the-art stereo matching algorithms. The performance evaluations are based on standard image quality metrics i.e. structural similarity index measure, peak signal-to-noise ratio and mean square error. Keywords: computer vision; disparity refinement; image segmentation; RANSAC; ...

  15. A quality-refinement process for medical imaging applications.

    Science.gov (United States)

    Neuhaus, J; Maleike, D; Nolden, M; Kenngott, H-G; Meinzer, H-P; Wolf, I

    2009-01-01

    To introduce and evaluate a process for refinement of software quality that is suitable to research groups. In order to avoid constraining researchers too much, the quality improvement process has to be designed carefully. The scope of this paper is to present and evaluate a process to advance quality aspects of existing research prototypes in order to make them ready for initial clinical studies. The proposed process is tailored for research environments and therefore more lightweight than traditional quality management processes. Focus on quality criteria that are important at the given stage of the software life cycle. Usage of tools that automate aspects of the process is emphasized. To evaluate the additional effort that comes along with the process, it was exemplarily applied for eight prototypical software modules for medical image processing. The introduced process has been applied to improve the quality of all prototypes so that they could be successfully used in clinical studies. The quality refinement yielded an average of 13 person days of additional effort per project. Overall, 107 bugs were found and resolved by applying the process. Careful selection of quality criteria and the usage of automated process tools lead to a lightweight quality refinement process suitable for scientific research groups that can be applied to ensure a successful transfer of technical software prototypes into clinical research workflows.

  16. Limit of grain refinement during ECAP process. Temperature influence

    International Nuclear Information System (INIS)

    Chuvil'deev, V.N.; Kopylov, V.I.; Nokhrin, A.V.; Makarov, I.M.; Lopatin, Yu.G.

    2004-01-01

    Experimental and theoretical study results are reported for the process of deformation grain refinement under severe plastic deformation. A generalization is made for experimental study results on deformation dispersing of unalloyed metals and aluminium and magnesium base alloys. The model is built that allows calculating the value of minimum grain size attained by the method of equal-channel angular pressing. The expressions are derived which describe the dependence of grain refinement limit on the nature of material and the temperature of severe plastic deformation [ru

  17. Modeling and optimization of the european oil refining capacities and structures on the horizons 1995, 2000 and 2010

    International Nuclear Information System (INIS)

    Khebri, S.

    1993-04-01

    This thesis is a study on petroleum refining. In a first part, the author describes the existing refining processes and the structure of refining units, the structure of petroleum consumption and the interfaces with petroleum chemistry industry and gives a retrospect on world and european petroleum refining. In a second part, the author describes the models used to realize the simulation of supplies, market and refining scheme. Four scenarios are developed (conventional wisdom, driving into tensions, sustaining a high economic growth, high prices) and a forecasting on the horizons 1995, 2000 and 2010 is given. 54 refs

  18. Crystal structure of vanadite: Refinement of anisotropic displacement parameters

    Czech Academy of Sciences Publication Activity Database

    Laufek, F.; Skála, Roman; Haloda, J.; Císařová, I.

    2006-01-01

    Roč. 51, 3-4 (2006), s. 271-275 ISSN 1210-8197 Institutional research plan: CEZ:AV0Z30130516 Keywords : anisotropic displacement parameter * crystal structure * single-crystal X-ray refinement * vanadinite Subject RIV: DB - Geology ; Mineralogy

  19. Zeolites as Catalysts for Fuels Refining after Indirect Liquefaction Processes

    Directory of Open Access Journals (Sweden)

    Arno de Klerk

    2018-01-01

    Full Text Available The use of zeolite catalysts for the refining of products from methanol synthesis and Fisher–Tropsch synthesis was reviewed. The focus was on fuels refining processes and differences in the application to indirect liquefaction products was compared to petroleum, which is often a case of managing different molecules. Processes covered were skeletal isomerisation of n-butenes, hydroisomerisation of n-butane, aliphatic alkylation, alkene oligomerisation, methanol to hydrocarbons, ethanol and heavier alcohols to hydrocarbons, carbonyls to hydrocarbons, etherification of alkenes with alcohols, light naphtha hydroisomerisation, catalytic naphtha reforming, hydroisomerisation of distillate, hydrocracking and fluid catalytic cracking. The zeolite types that are already industrially used were pointed out, as well as zeolite types that have future promise for specific conversion processes.

  20. Repetitive Identification of Structural Systems Using a Nonlinear Model Parameter Refinement Approach

    Directory of Open Access Journals (Sweden)

    Jeng-Wen Lin

    2009-01-01

    Full Text Available This paper proposes a statistical confidence interval based nonlinear model parameter refinement approach for the health monitoring of structural systems subjected to seismic excitations. The developed model refinement approach uses the 95% confidence interval of the estimated structural parameters to determine their statistical significance in a least-squares regression setting. When the parameters' confidence interval covers the zero value, it is statistically sustainable to truncate such parameters. The remaining parameters will repetitively undergo such parameter sifting process for model refinement until all the parameters' statistical significance cannot be further improved. This newly developed model refinement approach is implemented for the series models of multivariable polynomial expansions: the linear, the Taylor series, and the power series model, leading to a more accurate identification as well as a more controllable design for system vibration control. Because the statistical regression based model refinement approach is intrinsically used to process a “batch” of data and obtain an ensemble average estimation such as the structural stiffness, the Kalman filter and one of its extended versions is introduced to the refined power series model for structural health monitoring.

  1. Refinement of NMR structures using implicit solvent and advanced sampling techniques.

    Science.gov (United States)

    Chen, Jianhan; Im, Wonpil; Brooks, Charles L

    2004-12-15

    force field and then refines these structures with implicit solvent using the REX method. We systematically examine the reliability and efficacy of this protocol using four proteins of various sizes ranging from the 56-residue B1 domain of Streptococcal protein G to the 370-residue Maltose-binding protein. Significant improvement in the structures was observed in all cases when refinement was based on low-redundancy restraint data. The proposed protocol is anticipated to be particularly useful in early stages of NMR structure determination where a reliable estimate of the native fold from limited data can significantly expedite the overall process. This refinement procedure is also expected to be useful when redundant experimental data are not readily available, such as for large multidomain biomolecules and in solid-state NMR structure determination.

  2. Processes subject to integrated pollution control. Petroleum processes: oil refining and associated processes

    International Nuclear Information System (INIS)

    1995-01-01

    This document, part of a series offering guidance on pollution control regulations issued by Her Majesty's Inspectorate of Pollution, (HMIP) focuses on petroleum processes such as oil refining and other associated processes. The various industrial processes used, their associated pollution release routes into the environment and techniques for controlling these releases are all discussed. Environmental quality standards are related to national and international agreements on pollution control and abatement. HMIP's work on air, water and land pollution monitoring is also reported. (UK)

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  4. Friction stir processing (FSP: refining microstructures and improving properties

    Directory of Open Access Journals (Sweden)

    McNelley, T. R.

    2010-12-01

    Full Text Available FSP is reviewed as an allied technology of friction stir welding (FSW and additional considerations such as processing pattern and step over distance are introduced. The application of FSP to continuously cast AA5083 material in the as-cast condition is described and the extent of grain refinement and homogenization of microstructure is documented. The FSP-induced superplastic response of this material is compared to the response of conventionally processed AA5083 and the improved ductility of the FSP material is related to grain refinement and microstructure homogenization.

    Se revisa el procesado por fricción batida (FSP como un aliado tecnológico de la soldadura por fricción batida (FSW y se introducen consideraciones adicionales tales como el patrón de procesado y el paso en función de la distancia. Se describe la aplicación de FSP al material AA5083 por colada continua en la condición de colada y se documenta el grado de afino de grano y homogeneización de la microestructura. La respuesta de superplasticidad inducida por FSP se compara con la respuesta de la aleación AA5083 procesada convencionalmente y la mejora de ductilidad del material FSP se relaciona con el afino de grano y la homogeneización de la microestructura.

  5. Refinement of Bayesian Network Structures upon New Data

    DEFF Research Database (Denmark)

    Zeng, Yifeng; Xiang, Yanping; Pacekajus, Saulius

    2010-01-01

    Refinement of Bayesian network (BN) structures using new data becomes more and more relevant. Some work has been done there; however, one problem has not been considered yet – what to do when new data have fewer or more attributes than the existing model. In both cases, data contain important...... knowledge and every effort must be made in order to extract it. In this paper, we propose a general merging algorithm to deal with situations when new data have different set of attributes. The merging algorithm updates sufficient statistics when new data are received. It expands the flexibility of BN...

  6. Frequency-restrained structure-factor refinement. Pt. 1

    International Nuclear Information System (INIS)

    Lunin, V.Yu.; Skovoroda, T.P.

    1991-01-01

    An analysis of the frequencies of different values encountered in protein electron-density syntheses reveals characteristic shapes for their distributions (histograms). This property can be used to refine ill-defined phases (and, perhaps, some of the moduli) of structure factors, and thus to obtain more-interpretable electron-density maps. A simple empirical model is designed which can predict the histogram for a protein with an undetermined structure provided its unit-cell volume and charge are known. The parameters of the histogram model are derived from a set of proteins with known spatial structures. The application of the simulated histogram is illustrated by an improved electron-density map for the 'dry' form of the protein γ-crystallin IIIb. (orig.)

  7. Block-structured Adaptive Mesh Refinement - Theory, Implementation and Application

    Directory of Open Access Journals (Sweden)

    Deiterding Ralf

    2011-12-01

    Full Text Available Structured adaptive mesh refinement (SAMR techniques can enable cutting-edge simulations of problems governed by conservation laws. Focusing on the strictly hyperbolic case, these notes explain all algorithmic and mathematical details of a technically relevant implementation tailored for distributed memory computers. An overview of the background of commonly used finite volume discretizations for gas dynamics is included and typical benchmarks to quantify accuracy and performance of the dynamically adaptive code are discussed. Large-scale simulations of shock-induced realistic combustion in non-Cartesian geometry and shock-driven fluid-structure interaction with fully coupled dynamic boundary motion demonstrate the applicability of the discussed techniques for complex scenarios.

  8. Kolmogorov's refined similarity hypotheses for turbulence and general stochastic processes

    International Nuclear Information System (INIS)

    Stolovitzky, G.; Sreenivasan, K.R.

    1994-01-01

    Kolmogorov's refined similarity hypotheses are shown to hold true for a variety of stochastic processes besides high-Reynolds-number turbulent flows, for which they were originally proposed. In particular, just as hypothesized for turbulence, there exists a variable V whose probability density function attains a universal form. Analytical expressions for the probability density function of V are obtained for Brownian motion as well as for the general case of fractional Brownian motion---the latter under some mild assumptions justified a posteriori. The properties of V for the case of antipersistent fractional Brownian motion with the Hurst exponent of 1/3 are similar in many details to those of high-Reynolds-number turbulence in atmospheric boundary layers a few meters above the ground. The one conspicuous difference between turbulence and the antipersistent fractional Brownian motion is that the latter does not possess the required skewness. Broad implications of these results are discussed

  9. Structural heredity of TiC and its influences on refinement behaviors of AlTiC master alloy

    Institute of Scientific and Technical Information of China (English)

    王振卿; 刘相法; 柳延辉; 张均燕; 于丽娜; 边秀房

    2003-01-01

    Heredity of microstructure in AlTiC master alloy, grain refiners, was analyzed. It is found that, for morphologies and distributions of TiC particles, there are visible heredity which originates from raw materials or processing methods of Al melt, and will ultimately be transferred to the solid state structure through the melt stage, and this phenomenon can cause hereditary influences on refinement: formation of chain-like TiC morphology results in rapid refinement fading behavior; distribution of TiC along grain boundaries greatly reduces refinement efficiency. Controlling of structural heredity through proper selections of raw materials and processing parameters is of great importance in obtaining ideal microstructures and improving refinement behaviors of AlTiC master alloys.

  10. Development of interface technology between unit processes in E-Refining process

    Energy Technology Data Exchange (ETDEWEB)

    Lee, S. H.; Lee, H. S.; Kim, J. G. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2010-10-15

    The pyroprocessing is composed mainly four subprocesses, such as an electrolytic reduction, an electrorefining, an electrowinning, and waste salt regeneration/ solidification processes. The electrorefining process, one of main processes which are composed of pyroprocess to recover the useful elements from spent fuel, is under development by Korea Atomic Energy Research Institute as a sub process of pyrochemical treatment of spent PWR fuel. The CERS(Continuous ElectroRefining System) is composed of some unit processes such as an electrorefiner, a salt distiller, a melting furnace for the U-ingot and U-chlorinator (UCl{sub 3} making equipment) as shown in Fig. 1. In this study, the interfaces technology between unit processes in E-Refining system is investigated and developed for the establishment of integrated E-Refining operation system as a part of integrated pyroprocessing

  11. Refining the Enrolment Process in Emergency Medicine Research.

    Science.gov (United States)

    Sahan, Kate M; Channon, Keith M; Choudhury, Robin P; Kharbanda, Rajesh K; Lee, Regent; Sheehan, Mark

    2016-04-01

    Research in the emergency setting involving patients with acute clinical conditions is needed if there are to be advances in diagnosis and treatment. But research in these areas poses ethical and practical challenges. One of these is the general inability to obtain informed consent due to the patient's lack of mental capacity and insufficient time to contact legal representatives. Regulatory frameworks which allow this research to proceed with a consent 'waiver', provided patients lack mental capacity, miss important ethical subtleties. One of these is the varying nature of mental capacity among emergency medicine patients. Not only is their capacity variable and often unclear, but some patients are also likely to be able to engage with the researcher and the context to varying degrees. In this paper we describe the key elements of a novel enrolment process for emergency medicine research that refines the consent waiver and fully engages with the ethical rationale for consent and, in this context, its waiver. The process is verbal but independently documented during the 'emergent' stages of the research. It provides appropriate engagement with the patient, is context-sensitive and better addresses ethical subtleties. In line with regulation, full written consent for on-going participation in the research is obtained once the emergency is passed.

  12. Assessing corrosion in oil refining and petrochemical processing

    Directory of Open Access Journals (Sweden)

    Randy C. John

    2004-03-01

    Full Text Available This paper summarizes the development of an information system used to manage corrosion of metals and alloys by high temperature gases found in many different oil refining, petrochemical, power generation, and chemical processes. The database currently represents about 7.9 million h of exposure time for about 5,500 tests with 89 commercial alloys for a temperature range of 200 - 1,200°C. The system manages corrosion data from well-defined exposures and determines corrosion product stabilities. New models used in the analysis of thermochemical data for the Fe-Ni-Cr-Co-C-O-S-N-H system are being compiled. All known phases based upon combinations of the elements have been analyzed to allow complete assessments of corrosion product stabilities. Use of these data allows prediction of stable corrosion products and hence identification of the possible dominant corrosion mechanisms. The system has the potential to be used in corrosion research, alloy development, failure analysis, lifetime prediction, and process operations evaluations. The corrosion mechanisms emphasized are oxidation, sulfidation, sulfidation/oxidation, and carburization.

  13. A skeleton model for the MJO with refined vertical structure

    Science.gov (United States)

    Thual, Sulian; Majda, Andrew J.

    2016-05-01

    The Madden-Julian oscillation (MJO) is the dominant mode of variability in the tropical atmosphere on intraseasonal timescales and planetary spatial scales. The skeleton model is a minimal dynamical model that recovers robustly the most fundamental MJO features of (I) a slow eastward speed of roughly 5 {ms}^{-1}, (II) a peculiar dispersion relation with dω /dk ≈ 0, and (III) a horizontal quadrupole vortex structure. This model depicts the MJO as a neutrally-stable atmospheric wave that involves a simple multiscale interaction between planetary dry dynamics, planetary lower-tropospheric moisture and the planetary envelope of synoptic-scale activity. Here we propose and analyse an extended version of the skeleton model with additional variables accounting for the refined vertical structure of the MJO in nature. The present model reproduces qualitatively the front-to-rear vertical structure of the MJO found in nature, with MJO events marked by a planetary envelope of convective activity transitioning from the congestus to the deep to the stratiform type, in addition to a front-to-rear structure of moisture, winds and temperature. Despite its increased complexity the present model retains several interesting features of the original skeleton model such as a conserved energy and similar linear solutions. We further analyze a model version with a simple stochastic parametrization for the unresolved details of synoptic-scale activity. The stochastic model solutions show intermittent initiation, propagation and shut down of MJO wave trains, as in previous studies, in addition to MJO events with a front-to-rear vertical structure of varying intensity and characteristics from one event to another.

  14. Modified process for refining niobium by electron beam

    International Nuclear Information System (INIS)

    Pinatti, D.G.; Takano, C.

    1982-01-01

    The experimental results, thermodynamic equilibrium and kinetic theory of the metal/gas interaction in refractory metals are reviewed. The adsorption and desorption of nitrogen, hydrogen and CO are reversible, whereas those of oxygen are irreversible, with adsorption of an oxygen atom and volatilisation of the metal oxide. Based upon this fact, a new electron beam refining technology is proposed for niobium, consisting of four points: preparation of an electrode by aluminothermic reduction; zone refining in the first melt; kinetic refining in subsequent melts and compact design of the refining plant. Experimental results from a 300 kW pilot plant were in complete agreement with the technology proposed, giving 2.4 times the productivity predicted by the conventional technology. (Author) [pt

  15. Synthesis, characterization and structural refinement of polycrystalline uranium substituted zirconolite

    International Nuclear Information System (INIS)

    Shrivastava, O.P.; Narendra Kumar; Sharma, I.B.

    2005-01-01

    Ceramic precursors of Zirconolite (CaZrTi 2 O 7 ) family have a remarkable property of substitution Zr 4+ cationic sites. This makes them potential material for nuclear waste management in 'synroc' technology. In order to simulate the mechanism of partial substitution of zirconium by tetravalent actinides, a solid phase of composition CaZr 0.95 U 0.5 Ti 2 O 7 has been synthesized through ceramic route by taking calculated quantities of oxides of Ca, Ti and nitrates of uranium and zirconium respectively. Solid state synthesis has been carried out by repeated pelletizing and sintering the finely powdered oxide mixture in a muffle furnace at 1050 degC. The polycrystalline solid phase has been characterized by its typical powder diffraction pattern. Step analysis data has been used for ab initio calculation of structural parameters. The uranium substituted zirconolite crystallizes in monoclinic symmetry with space group C2/c (15). The following unit cell parameters have been calculated: a =12.4883(15), b =7.2448(5), c 11.3973(10) and β = 100.615(9)0. The structure was refined to satisfactory completion. The Rp and Rwp are found to be 7.48% and 9.74% respectively. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-04-01

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

  17. Summary of structural refinement in hi-silicon aluminium piston alloy with phosphorous as grain refiner

    International Nuclear Information System (INIS)

    Malik, F.A.; Sheikh, S.T.; Choudhry, A.A.

    2003-01-01

    Aluminium Silicon Alloys are extensively used in a wide variety of applications. There are numerous variables in composition, production control, final structure which can influence the mechanical properties of Hi - Silicon Piston alloys. Hypereutectic AlSi alloys develop coarse grain primary silicon crystals, which have a strong negative effect on the tensile strength, the ductility, and the hardness. These crystals slow machining and reduce the tool life considerably. Phosphorous addition produce a fine, evenly spread crystal structure, lamellar structure of the silicon changes into a granular structure. (author)

  18. Grain refinement and mechanical properties of CP-Ti processed by warm accumulative roll bonding

    International Nuclear Information System (INIS)

    Milner, Justin L.; Abu-Farha, Fadi; Bunget, Cristina; Kurfess, Thomas; Hammond, Vincent H.

    2013-01-01

    Accumulative roll bonding (ARB), a severe plastic deformation technique, was used in this study to process commercially pure titanium (CP-Ti) at 450 °C. Sheet samples were processed by seven consecutive ARB cycles, with an overall equivalent strain of 5.6. Mechanical characterization and microstructural examination were carried out on the processed material to track their changes and relationships with regard to one another. Electron microscopy, TEM in particular, revealed significant grain refinement in the material, with submicron microstructure achieved even after one cycle of warm processing. Further processing was shown to progressively fragment the highly elongated grains, ultimately producing a predominantly-equiaxed ultrafine grain structure with an average grain size of ∼100 nm. Tensile strength and microhardness of the material increased with the number of ARB cycles; the strength–grain size relationship followed the Hall–Petch equation. The overall grain refinement and strengthening levels observed here are close to those reported in the literature for ARB processing of CP-Ti at ambient temperatures. This demonstrates the ability of warm ARB can be as effective as cold ARB, while offering several advantages for industrial utilization.

  19. Refining femtosecond laser induced periodical surface structures with liquid assist

    International Nuclear Information System (INIS)

    Jiao, L.S.; Ng, E.Y.K.; Zheng, H.Y.

    2013-01-01

    Highlights: ► LIPSS on silicon wafer was made in air and in ethanol environment. ► Ethanol environment produce cleaner surface ripples. ► Ethanol environment decrease spatial wavelength of the LIPSS by 30%. ► More number of pulses produce smaller spatial wavelength in air. ► Number of pulses do not influence spatial wavelength in ethanol environment. - Abstract: Laser induced periodic surface structures were generated on silicon wafer using femtosecond laser. The medium used in this study is both air and ethanol. The laser process parameters such as wavelength, number of pulse, laser fluence were kept constant for both the mediums. The focus of the study is to analyze spatial wavelength. When generating surface structures with air as a medium and same process parameter of the laser, spatial wavelength results showed a 30% increase compared to ethanol. The cleanliness of the surface generated using ethanol showed considerably less debris than in air. The results observed from the above investigation showed that the medium plays a predominant role in the generation of surface structures.

  20. Process technology for refining crude soybean oil – a product from ...

    African Journals Online (AJOL)

    Process technology for refining crude soybean oil – a product from soycake meal production in Ghana. ... yield of 83.3 per cent was recorded. Results of quality assessment of the final laboratory refined oil compared favourably with Ghana Standards Board's specification for edible soybean oil. Ghana Journal of Science Vol.

  1. Crystal structure refinement of α-Si3N4 using synchrotron radiation powder diffraction data: unbiased refinement strategy

    International Nuclear Information System (INIS)

    Toraya, H.

    2000-01-01

    The crystal structure of α-silicon nitride (Si 3 N 4 ) was refined by the Rietveld method using synchrotron radiation powder diffraction data (wavelength = 1.2 A) collected at station BL-4B2 in the photon factory. A refinement procedure that adopted a new weight function, w = 1/Y o e (Y o is the observed profile intensity and e ≅ 2), for the least-squares fitting [Toraya (1998). J. Appl. Cryst. 31, 333-343] was studied. The most reasonable structural parameters were obtained with e = 1.7. Crystal data of α-Si 3 N 4 : trigonal, P31c, a = 7.75193 (3), c = 5.61949 (4) A, V = 292.447 (3) A 3 , Z = 4; R p = 5.08, R wp = 6.50, R B = 3.36, R F = 2.26%. The following five factors are considered equally important for deriving accurate structural parameters from powder diffraction data: (i) sufficiently large sin θ/λ range of >0.8 A -1 ; (ii) adequate counting statistics; (iii) correct profile model; (iv) proper weighting on observations to give a uniform distribution of the mean weighted squared residuals; (v) high-angular-resolution powder diffraction data. (orig.)

  2. Influences of different degassing processes on refining effect and properties of 4004 Al alloy

    Directory of Open Access Journals (Sweden)

    Wang Liping

    2013-03-01

    Full Text Available In order to improve the plasticity of 4004 Al alloy and subsequently the productivity of 4004 Al foil, the research studied in detail the influence of the rotary impeller degassing process on the refining effect of 4004 Al alloy, in which the impacts of four major parameters: gas flow, rotational speed, refining time, and stewing time, on degassing rate of 4004 Al alloy was systematically studied by using an orthogonal experiment methodology. Results show that the rotational speed has the greatest impact on the degassing of 4004 Al alloy, followed by gas flow and refining time; stewing time has the least impact. The optimum purification parameters obtained by current orthogonal analysis were: rotor speed of 500 r·min-1, inert gas flow of 0.4 mL·h-1, refining time of 15 min, and stewing time of 6 min. Degassing rate using the optimum parameters reaches 68%. In addition, the comparison experiments among C2Cl6 refining, rotary impeller degassing, and combined treatment of C2Cl6 refining and rotary impeller degassing for 4004 Al alloy were performed. The experimental data indicated that the combined treatment of C2Cl6 refining and rotary impeller degassing has the best degassing effect. Degassing rate of C2Cl6 refining, rotary impeller degassing and combined refining treatment is 39%, 69.1% and 76.9%, respectively. The mechanical properties of the specimen refined by rotary impeller degassing were higher than those by C2Cl6 refining, but lower than those by combined refining treatment.

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

    Science.gov (United States)

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

    2007-01-01

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

  4. The Refining Mechanism of Super Gravity on the Solidification Structure of Al-Cu Alloys

    Directory of Open Access Journals (Sweden)

    Yuhou Yang

    2016-12-01

    Full Text Available There is far less study of the refining effect of super gravity fields on solidification structures of metals than of the effects of electrical currents, magnetic and ultrasonic fields. Moreover, the refining mechanisms of super gravity are far from clear. This study applied a super gravity field to Al-Cu alloys to investigate its effect on refining their structures and the mechanism of interaction. The experimental results showed that the solidification structure of Al-Cu alloys can be greatly refined by a super gravity field. The major refining effect was mainly achieved when super gravity was applied at the initial solidification stage; only slight refinement could be obtained towards the end of solidification. No refinement was obtained by the super gravity treatment on pure liquid or solid stages. The effectiveness of super gravity results from its promoting the multiplication of crystal nuclei, which we call “Heavy Crystal Rain”, thereby greatly strengthening the migration of crystal nuclei within the alloy. Increasing the solute Cu content can increase nucleation density and restrict the growth of crystals, which further increases the refining effect of super gravity. Within this paper, we also discuss the motile behavior of crystals in a field of super gravity.

  5. A grid-enabled web service for low-resolution crystal structure refinement.

    Science.gov (United States)

    O'Donovan, Daniel J; Stokes-Rees, Ian; Nam, Yunsun; Blacklow, Stephen C; Schröder, Gunnar F; Brunger, Axel T; Sliz, Piotr

    2012-03-01

    Deformable elastic network (DEN) restraints have proved to be a powerful tool for refining structures from low-resolution X-ray crystallographic data sets. Unfortunately, optimal refinement using DEN restraints requires extensive calculations and is often hindered by a lack of access to sufficient computational resources. The DEN web service presented here intends to provide structural biologists with access to resources for running computationally intensive DEN refinements in parallel on the Open Science Grid, the US cyberinfrastructure. Access to the grid is provided through a simple and intuitive web interface integrated into the SBGrid Science Portal. Using this portal, refinements combined with full parameter optimization that would take many thousands of hours on standard computational resources can now be completed in several hours. An example of the successful application of DEN restraints to the human Notch1 transcriptional complex using the grid resource, and summaries of all submitted refinements, are presented as justification.

  6. Process to Continuously Melt, Refine and Cast High Quality Steel

    Energy Technology Data Exchange (ETDEWEB)

    None

    2005-09-01

    The purpose of this project is to conduct research and development targeted at designing a revolutionary steelmaking process. This process will deliver high quality steel from scrap to the casting mold in one continuous process and will be safer, more productive, and less capital intensive to build and operate than conventional steelmaking. The new process will produce higher quality steel faster than traditional batch processes while consuming less energy and other resources.

  7. Hybrid-hybrid matrix structural refinement of a DNA three-way junction from 3D NOESY-NOESY

    International Nuclear Information System (INIS)

    Thiviyanathan, Varatharasa; Luxon, Bruce A.; Leontis, Neocles B.; Illangasekare, Nishantha; Donne, David G.; Gorenstein, David G.

    1999-01-01

    Homonuclear 3D NOESY-NOESY has shown great promise for the structural refinement of large biomolecules. A computationally efficient hybrid-hybrid relaxation matrix refinement methodology, using 3D NOESY-NOESY data, was used to refine the structure of a DNA three-way junction having two unpaired bases at the branch point of the junction. The NMR data and the relaxation matrix refinement confirm that the DNA three-way junction exists in a folded conformation with two of the helical stems stacked upon each other. The third unstacked stem extends away from the junction, forming an acute angle (∼60 deg.) with the stacked stems. The two unpaired bases are stacked upon each other and are exposed to the solvent. Helical parameters for the bases in all three strands show slight deviations from typical values expected for right-handed B-form DNA. Inter-nucleotide imino-imino NOEs between the bases at the branch point of the junction show that the junction region is well defined. The helical stems show mobility (± 20 deg.) indicating dynamic processes around the junction region. The unstacked helical stem adjacent to the unpaired bases shows greater mobility compared to the other two stems. The results from this study indicate that the 3D hybrid-hybrid matrix MORASS refinement methodology, by combining the spectral dispersion of 3D NOESY-NOESY and the computational efficiency of 2D refinement programs, provides an accurate and robust means for structure determination of large biomolecules. Our results also indicate that the 3D MORASS method gives higher quality structures compared to the 2D complete relaxation matrix refinement method

  8. Refinement of the Fe4Al13 structure and its relationship to the quasihomological homeotypical structures

    International Nuclear Information System (INIS)

    Grin, J.; Burkhardt, U.; Ellner, M.; Peters, K.

    1994-01-01

    The crystal structure of Fe 4 Al 13 was refined using single crystal diffractometer data: pearson symbol mC102, space group C2/m; a=15.492(2) A, b=8.078(2) A, c=12.471(1) A, β=107.69(1) ; R F =0.053, R F (w)=0.044 for 1127 reflections and 137 refined parameters. The coordination numbers of atoms are 9, 10, 11 for iron and 10, 12, 13, 14 for aluminium. The shortest interatomic distances are: Fe-Fe - 2.902 A, Fe-Al - 2.374 A, Al-Al - 2.533 A. A preferred occupation of pentagonal prismatic coordinated positions by aluminium was found. The structural relationship between the Fe 4 Al 13 structure and chemically homologous and homeotypical structures of aluminium and gallium containing systems with the 3d transition metals is discussed. The greatest similarity was found concerning the coordination polyhedra, especially that of transition metal atoms. The main common feature of these homeotypical structures is the presence of pentagonal ''channels'', which is strongly dependent on the chemical composition. With increasing atomic number of the 3d transition metal, the stability range of these structures shifts to the transition metal-rich concentration. It is concluded that there is a connection between the occurrence of aluminium and gallium-containing decagonal and icosahedral phases and the existence of the infinite one-dimensional pentagonal channels in the intermetallic compounds showing a similar chemical composition. (orig.)

  9. Processing (refining) of petroleum and natural gases. Pererabotka neftyanykh i prirodnykh gazov

    Energy Technology Data Exchange (ETDEWEB)

    Berlin, M A; Gorechenkov, V G; Volkov, N P

    1981-01-01

    A discussion is made of the theoretical principles underlying the processes involved in the processing of natural and petroleum gases and gas condensate. Information is given on apparatus, engineering systems, and machine methods for the designing of gas refining plants. The book is intended for engineers and operation personnel of gas refining plants, and might also be useful to senior undergraduates at chemistry and petroleum institutes of higher learning. 278 references, 54 tables.

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

    Science.gov (United States)

    2014-01-01

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

  11. Lanthanum hexaboride as advanced structural refiner/getter in TiAl-based refractory intermetallics

    Energy Technology Data Exchange (ETDEWEB)

    Kartavykh, A.V., E-mail: karta@korolev-net.ru [Technological Institute for Superhard and Novel Carbon Materials (TISNCM), 7a Centralnaya str., 142190 Troitsk, Moscow (Russian Federation); National University of Science and Technology “MISIS”, Leninsky pr. 4, 119049 Moscow (Russian Federation); Asnis, E.A.; Piskun, N.V.; Statkevich, I.I. [The E.O. Paton Electric Welding Institute, 11 Bozhenko str., 03680 Kyiv (Ukraine); Gorshenkov, M.V.; Tcherdyntsev, V.V. [National University of Science and Technology “MISIS”, Leninsky pr. 4, 119049 Moscow (Russian Federation)

    2014-03-05

    Highlights: • Fist application of LaB{sub 6} additive in TiAl-based intermetallics casting. • Pilot synthesis/casting and study of selected TiAl(Nb,Cr,Zr)B,La alloys set. • Dual effect observed: phase structure refinement and oxygen impurity removal. • Co-precipitation of TiB and La{sub 2}O{sub 3} in melt: 2LaB{sub 6} + 12Ti + 3O → 12TiB↓ + La{sub 2}O{sub 3}↓. • Features of structure refinement and oxygen gettering mechanisms reported. -- Abstract: The work is aimed at the study of the formation and refinement of microstructure appearing in the solidifying refractory TiAl-based intermetallics being inoculated with precise boron addition. The novelty of research consists in test application of lanthanum hexaboride (LaB{sub 6}) ligature within semi-continuous electron beam casting process of selected alloys. Two ingots with nominal compositions Ti–44Al–5Nb–2Cr–1.5Zr–0.4B–0.07La and Ti–44Al–5Nb–1Cr–1.5Zr–1B–0.17La (at.%) have been synthesized and cast along with the reference alloy Ti–44Al–5Nb–3Cr–1.5Zr. Their comparative examination suggests (i) essential microstructural phase refinement effect coupled with (ii) threefold/fourfold decrease of background content of undesirable residual oxygen impurity in both alloys containing LaB{sub 6}. This advanced dual activity (i–ii) of LaB{sub 6} is explained by its complete dissolution, dissociation and following re-precipitation of effective Ti-based monoboride nucleants of orthorhombic B27 structure, those being accompanied by strong internal gettering of dissolved oxygen from the melt and from boride-inoculated solid α{sub 2}-Ti{sub 3}Al phase with liberated elemental lanthanum. The phase composition and structure of cast alloys; state and characterization of newly precipitated TiB boride; features of La{sub 2}O{sub 3} micro/nano-dimensional precipitation and oxygen gettering mechanism are reported and discussed.

  12. SFESA: a web server for pairwise alignment refinement by secondary structure shifts.

    Science.gov (United States)

    Tong, Jing; Pei, Jimin; Grishin, Nick V

    2015-09-03

    Protein sequence alignment is essential for a variety of tasks such as homology modeling and active site prediction. Alignment errors remain the main cause of low-quality structure models. A bioinformatics tool to refine alignments is needed to make protein alignments more accurate. We developed the SFESA web server to refine pairwise protein sequence alignments. Compared to the previous version of SFESA, which required a set of 3D coordinates for a protein, the new server will search a sequence database for the closest homolog with an available 3D structure to be used as a template. For each alignment block defined by secondary structure elements in the template, SFESA evaluates alignment variants generated by local shifts and selects the best-scoring alignment variant. A scoring function that combines the sequence score of profile-profile comparison and the structure score of template-derived contact energy is used for evaluation of alignments. PROMALS pairwise alignments refined by SFESA are more accurate than those produced by current advanced alignment methods such as HHpred and CNFpred. In addition, SFESA also improves alignments generated by other software. SFESA is a web-based tool for alignment refinement, designed for researchers to compute, refine, and evaluate pairwise alignments with a combined sequence and structure scoring of alignment blocks. To our knowledge, the SFESA web server is the only tool that refines alignments by evaluating local shifts of secondary structure elements. The SFESA web server is available at http://prodata.swmed.edu/sfesa.

  13. Antipollution processing of a used refining catalyst and metal recovery

    Energy Technology Data Exchange (ETDEWEB)

    Trinh Dinh Chan; Llido, E.

    1992-04-30

    The used catalyst, containing metals such as vanadium, nickel and iron, is unloaded from the plant and is first processed by stripping; it is then calcined in critical conditions, and the catalyst metals are leached with a sodium hydroxide or sodium carbonate aqueous solution. The antipollution process can be applied to oil fraction hydroconversion or hydroprocessing catalysts.

  14. New antipollution processing of a used refining catalyst and complete recovery of the catalyst metallic components

    Energy Technology Data Exchange (ETDEWEB)

    Trinh Dinh Chan; Llido, E.

    1992-05-15

    The used refining catalyst, containing metals such as vanadium, nickel and iron, is first processed by stripping; it is then calcined in critical conditions and heat processed in the presence of a melted alkaline base; the resulting solid matter is then water processed. The antipollution process can be applied to oil fraction hydroconversion or hydroprocessing catalysts.

  15. Structural refinement of artificial superlattices by the X-ray diffraction method

    CERN Document Server

    Ishibashi, Y; Tsurumi, T

    1999-01-01

    This paper reports a structural refinement of BaTiO sub 3 (BTO)/SrTiO sub 3 (STO) artificially superstructured thin films. The refinement was achieved by taking into account the effect of interdiffusion between BTO and STO. The samples were prepared by a molecular-beam epitaxy method on SrTiO sub 3 (001) substrate at 600 .deg. C. The phonon model was employed to simulate the X-ray diffraction (XRD) profiles. A discrepancy was observed in the intensities of the satellite peaks when the effect of the interdiffusion between BTO and STO was not incorporated in the simulation. In successive simulations, the concentration profile due to the interdiffusion was first calculated according to Fick's second law, and then the coefficients of the Fourier series describing the lattice distortion and the modulation of the structure factor were determined. The XRD profiles thus simulated almost completely agreed with those observed. This indicates that XRD analysis with the calculation process proposed in this study will ena...

  16. Weldability of thermally grain-refined Fe-12Ni-0.25Ti for cryogenic structural applications

    International Nuclear Information System (INIS)

    Williams, D.E.

    1980-02-01

    The weldability of a research alloy designed for structural use in liquid helium temperature, cryogenic environments was investigated. Plates of iron-12 weight percent nickel-0.25 weight percent titanium were grain refined by the four-step, grain refining thermal treatment developed for this alloy and welded with Inconel Number 92 weld wire using the Gas Metal Arc (GMA) welding process with argon-15% helium gas shielding. Both a single pass and a double-sided, 2 pass electron beam (EB) weld were also made without filler metal addition. Weldments were radiographed and sectioned and the charpy V-notch specimens removed were tested at liquid nitrogen and helium temperatures

  17. GAMER: A GRAPHIC PROCESSING UNIT ACCELERATED ADAPTIVE-MESH-REFINEMENT CODE FOR ASTROPHYSICS

    International Nuclear Information System (INIS)

    Schive, H.-Y.; Tsai, Y.-C.; Chiueh Tzihong

    2010-01-01

    We present the newly developed code, GPU-accelerated Adaptive-MEsh-Refinement code (GAMER), which adopts a novel approach in improving the performance of adaptive-mesh-refinement (AMR) astrophysical simulations by a large factor with the use of the graphic processing unit (GPU). The AMR implementation is based on a hierarchy of grid patches with an oct-tree data structure. We adopt a three-dimensional relaxing total variation diminishing scheme for the hydrodynamic solver and a multi-level relaxation scheme for the Poisson solver. Both solvers have been implemented in GPU, by which hundreds of patches can be advanced in parallel. The computational overhead associated with the data transfer between the CPU and GPU is carefully reduced by utilizing the capability of asynchronous memory copies in GPU, and the computing time of the ghost-zone values for each patch is diminished by overlapping it with the GPU computations. We demonstrate the accuracy of the code by performing several standard test problems in astrophysics. GAMER is a parallel code that can be run in a multi-GPU cluster system. We measure the performance of the code by performing purely baryonic cosmological simulations in different hardware implementations, in which detailed timing analyses provide comparison between the computations with and without GPU(s) acceleration. Maximum speed-up factors of 12.19 and 10.47 are demonstrated using one GPU with 4096 3 effective resolution and 16 GPUs with 8192 3 effective resolution, respectively.

  18. Solid state synthesis and structural refinement of polycrystalline La ...

    Indian Academy of Sciences (India)

    Perovskite structure based ceramic precursors have a characteristic property of substitution in the ``A" site of the ABO3 structure. This makes them a potential material for nuclear waste management in synthetic rock (SYNROC) technology. In order to simulate the mechanism of rare earth fixation in perovskite, La ...

  19. Bureaucratic Structure in Schools: A Refinement and Synthesis in Measurement.

    Science.gov (United States)

    Sousa, David A.; Hoy, Wayne K.

    1981-01-01

    Compares two methods of measuring bureaucratic structure, Hall's organizational inventory and the University of Aston (England) approach, and tests them using data from 55 public high schools in New Jersey. Factor analysis reveals four underlying dimensions of school structure, including organizational control, rational specialization, system…

  20. ECOLOGICAL AND ECONOMIC ASPECTS OF REFINING PROCESSING OF SILUMINS

    Directory of Open Access Journals (Sweden)

    G. A. Rumjantseva

    2011-01-01

    Full Text Available Application of the method of mathematical planning of experiments enabled to receive dependences of mechanical characteristics of alloy AK9 in cast state, grade of porosity by the scale VIAM and quantity of escaping dust at flux processing on composition of fining flux metal. The composition of fining flux metal, providing minimum dust discharge and way of assessment of degree of discharge harmfulness by the amount of ecological tax is offered.

  1. Refinement of grain structure in 20 MnNiMo (SA508C) steel

    International Nuclear Information System (INIS)

    Sheng Zhongqi; Xiao Hong; Peng Feng; Zou Min

    1997-04-01

    The size of prior austenite grains and bainitic colonies of 20 MnNiMo (SA508C) steel (a reactor pressure vessel steel) after normal heat treatment is measured and its controlling factors are discussed. Results show that low aluminium content can induce serious mixed structure with fine and coarse grains in prior austenite. Fast cooling rate can promote refinement of bainitic colonies. Further refinement of grains can be obtained by inter-critical quenching. (5 figs., 1 tab.)

  2. Refining a Heuristic for Constructing Bayesian Networks from Structured Arguments

    NARCIS (Netherlands)

    Wieten, G.M.; Bex, F.J.; van der Gaag, L.C.; Prakken, H.; Renooij, S.

    2018-01-01

    Recently, a heuristic was proposed for constructing Bayesian networks (BNs) from structured arguments. This heuristic helps domain experts who are accustomed to argumentation to transform their reasoning into a BN and subsequently weigh their case evidence in a probabilistic manner. While the

  3. TOWARDS A REFINED STRUCTURE OF PERSONALITY-TRAITS

    NARCIS (Netherlands)

    DERAAD, B; HENDRIKS, AAJ; HOFSTEE, WKB

    1992-01-01

    In this article we pursue two goals. The first is a further articulation of the dimensionality of the Dutch trait domain. The second is a detailed mapping of the factorial trait structure, one which includes intelligible and proper niches for various nuances of the trait language and for different

  4. The effect of coarse second-phase particles on the rate of grain refinement during severe deformation processing

    DEFF Research Database (Denmark)

    Apps, P.J.; Bowen, Jacob R.; Prangnell, P.B.

    2003-01-01

    The effect of second-phase particles on the rate of grain refinement during severe deformation processing has been investigated, by comparing the microstructure evolution in an AA8079 aluminium alloy, containing 2.5 vol.% of ~2 μm particles, with that in a high purity, single-phase, Al-0.13% Mg a...... by an effective strain of only five in the particle-containing alloy, compared to ten in the single-phase material. The mechanisms that contribute to this acceleration of the grain refinement process are discussed.......The effect of second-phase particles on the rate of grain refinement during severe deformation processing has been investigated, by comparing the microstructure evolution in an AA8079 aluminium alloy, containing 2.5 vol.% of ~2 μm particles, with that in a high purity, single-phase, Al-0.13% Mg...... alloy, deformed identically by ECAE to an effective strain of ten. The materials were analysed by high-resolution EBSD orientation mapping, which revealed that grain refinement occurred at a dramatically higher rate in the particle-containing alloy. A submicron grain structure could be achieved...

  5. 3Drefine: an interactive web server for efficient protein structure refinement.

    Science.gov (United States)

    Bhattacharya, Debswapna; Nowotny, Jackson; Cao, Renzhi; Cheng, Jianlin

    2016-07-08

    3Drefine is an interactive web server for consistent and computationally efficient protein structure refinement with the capability to perform web-based statistical and visual analysis. The 3Drefine refinement protocol utilizes iterative optimization of hydrogen bonding network combined with atomic-level energy minimization on the optimized model using a composite physics and knowledge-based force fields for efficient protein structure refinement. The method has been extensively evaluated on blind CASP experiments as well as on large-scale and diverse benchmark datasets and exhibits consistent improvement over the initial structure in both global and local structural quality measures. The 3Drefine web server allows for convenient protein structure refinement through a text or file input submission, email notification, provided example submission and is freely available without any registration requirement. The server also provides comprehensive analysis of submissions through various energy and statistical feedback and interactive visualization of multiple refined models through the JSmol applet that is equipped with numerous protein model analysis tools. The web server has been extensively tested and used by many users. As a result, the 3Drefine web server conveniently provides a useful tool easily accessible to the community. The 3Drefine web server has been made publicly available at the URL: http://sysbio.rnet.missouri.edu/3Drefine/. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

  6. Structure of bound water and refinement of acid metmyoglobin

    International Nuclear Information System (INIS)

    Raghaven, N.V.; Schoenborn, B.P.

    1982-06-01

    The structure of myoglobin has been determined by x-ray diffraction for the acidmet, deoxy, and the oxy forms. Neutron diffraction work, done in this laboratory, has demonstrated that hydrogen and deuterium positions can be located. In addition to the localization of H and D, neutron diffraction provides a unique method for studying the water structure because of the strong scattering ability of D 2 O. The scattering factor of deuterium is nearly twice as large as that of hydrogen, and it increases the visibility of water molecules in Fourier maps, so that in a neutron map a water molecule appears about three times as strong as in an equivalent electron-density map. (DT)

  7. User-centric Query Refinement and Processing Using Granularity Based Strategies

    NARCIS (Netherlands)

    Zeng, Y.; Zhong, N.; Wang, Y.; Qin, Y.; Huang, Z.; Zhou, H; Yao, Y; van Harmelen, F.A.H.

    2011-01-01

    Under the context of large-scale scientific literatures, this paper provides a user-centric approach for refining and processing incomplete or vague query based on cognitive- and granularity-based strategies. From the viewpoints of user interests retention and granular information processing, we

  8. Review on the processes of reduction and refining of metallic vanadium

    International Nuclear Information System (INIS)

    Mourao, M.B.; Capocchi, J.D.T.

    1982-01-01

    A literature survey on the processes of vanadium reduction and refining is presented. The results achieved by several research workers are comented. Enphasis is given to the aluminothermic reduction of V 2 O 5 followed by purification of the crude metal in an electron beam melting furnace or by high temperature molten salts electrolitic processes. (Author) [pt

  9. Petroleum refining. Separation processes; Le raffinage du petrole. Procedes de separation

    Energy Technology Data Exchange (ETDEWEB)

    Wauquier, J.P. [Institut Francais du Petrole (IFP), 92 - Rueil-Malmaison (France); Bonfils, P. [AB Industries (France); Company, J.P. [Compagnie de Raffinage et de Distribution TOTAL France, 75 - Paris (France); Deschamps, A. [Institut Francais du Petrole (IFP), 92 - Rueil-Malmaison (France); Gourlia, J.P. [Elf Aquitaine (France); Gouzien, L. [Compagnie de Raffinage et de Distribution TOTAL France, 75 - Paris (France); Hombourger, T. [Mobil (France); Jullian, S. [Institut Francais du Petrole (IFP), 92 - Rueil-Malmaison (France); Marty, C. [Compagnie de Raffinage et de Distribution TOTAL France, 75 - Paris (France); Mikitenko, P. [Institut Francais du Petrole (IFP), 92 - Rueil-Malmaison (France); Ptak, C. [Technip, 92 - Rueil-Malmaison (France); Rojey, A.; Streicher, C.; Vidal, J. [Institut Francais du Petrole (IFP), 92 - Rueil-Malmaison (France)

    1998-12-01

    After having given into details the conventional separation processes used in petroleum refining, the author describes the development future prospects: improvement of the existing technologies, introduction of new techniques or separation processes still not used today in this industry. This book is particularly devoted to students and to engineers and technical men who work in refineries. (O.M.) 308 refs.

  10. Efficiency of the refining processes in removing 14C-dichlorvos residues in soybean oil

    International Nuclear Information System (INIS)

    Soliman, S.M.

    2006-01-01

    Crude soybean oil extracted from grains treated with 14 C-dichlorvos at a dose 24 mg insecticide / kg seeds and stored for 30 weeks was subjected to different refining processes such as alkali treatment, bleaching, winterization and deodorization. The effect of the refining processes on the nature and magnitude of the originally present residues was investigated. The insecticide residues in crude oil and cake amounted to 9.5% and 55% , respectively, of original residues inside the seeds. Extraction of the seeds with hexane gave crude oil with 9.5 % of original residues in seeds. The l4 C-activity in the crude stored Soya beans oil could be reduced by about 82% of radioactivity originally present in crude oil eliminated by simulated commercial processes locally used for oil refining. A high percentage of the residues (50-55%) were eliminated during alkali treatment and bleaching. Refining of soybeans oil fortified with '1 4 C-dichlorovos. The final refined oil had only 13% of the radioactivity originally present, mainly in the form of dichlorvos, dimethyl and monomethyl phosphate in addition to desmethyl dichlorvos in oil with aged residues

  11. PREFMD: a web server for protein structure refinement via molecular dynamics simulations.

    Science.gov (United States)

    Heo, Lim; Feig, Michael

    2018-03-15

    Refinement of protein structure models is a long-standing problem in structural bioinformatics. Molecular dynamics-based methods have emerged as an avenue to achieve consistent refinement. The PREFMD web server implements an optimized protocol based on the method successfully tested in CASP11. Validation with recent CASP refinement targets shows consistent and more significant improvement in global structure accuracy over other state-of-the-art servers. PREFMD is freely available as a web server at http://feiglab.org/prefmd. Scripts for running PREFMD as a stand-alone package are available at https://github.com/feiglab/prefmd.git. feig@msu.edu. Supplementary data are available at Bioinformatics online.

  12. Effect of oil refining processes on 14 C-tetrachlorvinphos residues in soya bean oil

    International Nuclear Information System (INIS)

    Farghaly, M.; Zayed, S.M.A.D.

    1986-01-01

    Crude soya bean oil extracted from grains treated with 14 C-tetrachlorvinphos and stored for 30 weeks was subjected to different refining processes. The effect of commercial refining processes, namely: alkali treatment, bleaching, winterization and deodorization on the nature and magnitude of the originally present residues was investigated. A high percentage (52%) of the residues was eliminated during alkali neutralization. No potentially toxic materials were detected among the identified degradation products. The obtained data showed that the ultimate degradation products were dimethyl phosphate and mono methyl phosphate.2 tab.,2 scheme

  13. Effect of Cellulases and Xylanases on Refining Process and Kraft Pulp Properties.

    Directory of Open Access Journals (Sweden)

    Kamila Przybysz Buzała

    Full Text Available Samples of bleached kraft pine cellulosic pulp, either treated with an enzyme preparation (a Thermomyces lanuginosus xylanase, an Aspergillus sp. cellulase, and a multienzyme preparation NS-22086 containing both these activities or untreated, were refined in a laboratory PFI mill. The treatment with cellulases contained in the last two preparations significantly improved the pulp's susceptibility to refining (the target freeness value of 30°SR was achieved in a significantly shorter time, increased water retention value (WRV and fines contents while the weighted average fiber length was significantly reduced. These changes of pulp parameters caused deterioration of paper strength properties. The treatment with the xylanase, which partially hydrolyzed xylan, small amounts of which are associated with cellulose fibers, only slightly loosened the structure of fibers. These subtle changes positively affected the susceptibility of the pulp to refining (refining energy was significantly reduced and improved the static strength properties of paper. Thus, the treatment of kraft pulps with xylanases may lead to substantial savings of refining energy without negative effects on paper characteristics.

  14. Simulation of electrorefining process using time-dependent multi-component electrochemical model: REFIN

    Energy Technology Data Exchange (ETDEWEB)

    Park, Byung Gi; Hwang, Il Soon [Seoul National Univ., Seoul (Korea, Republic of)

    1999-10-01

    REFIN model is applied to analyze a series of experiments that had been conducted by Tomczuk, et al. at Argonne National Laboratory (ANL) in the U.S.A.. Predicted results from REFIN model for the electrorefining experiment are compared with the published experimental results. It is demonstrated that REFIN model can predict faradic current of each element and electrochemical potential as a function of time over the entire campaign of the electrorefining experiment. The elemental concentration changes agree with the experimental results well. Elemental concentration changes during an open-circuit equilibration period are revealed to suggest that the electrorefining process could not be adequately described by the equilibrium model often applied for an electrode surface. Surface potential drop is changed according to equilibrium potential of chemical species with high activity in liquid metal.

  15. Bauxite mining and alumina refining: process description and occupational health risks.

    Science.gov (United States)

    Donoghue, A Michael; Frisch, Neale; Olney, David

    2014-05-01

    To describe bauxite mining and alumina refining processes and to outline the relevant physical, chemical, biological, ergonomic, and psychosocial health risks. Review article. The most important risks relate to noise, ergonomics, trauma, and caustic soda splashes of the skin/eyes. Other risks of note relate to fatigue, heat, and solar ultraviolet and for some operations tropical diseases, venomous/dangerous animals, and remote locations. Exposures to bauxite dust, alumina dust, and caustic mist in contemporary best-practice bauxite mining and alumina refining operations have not been demonstrated to be associated with clinically significant decrements in lung function. Exposures to bauxite dust and alumina dust at such operations are also not associated with the incidence of cancer. A range of occupational health risks in bauxite mining and alumina refining require the maintenance of effective control measures.

  16. Refinement of homology-based protein structures by molecular dynamics simulation techniques

    NARCIS (Netherlands)

    Fan, H; Mark, AE

    The use of classical molecular dynamics simulations, performed in explicit water, for the refinement of structural models of proteins generated ab initio or based on homology has been investigated. The study involved a test set of 15 proteins that were previously used by Baker and coworkers to

  17. Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard

    International Nuclear Information System (INIS)

    Terwilliger, Thomas C.; Grosse-Kunstleve, Ralf W.; Afonine, Pavel V.; Moriarty, Nigel W.; Zwart, Peter H.; Hung, Li-Wei; Read, Randy J.; Adams, Paul D.

    2008-01-01

    The highly automated PHENIX AutoBuild wizard is described. The procedure can be applied equally well to phases derived from isomorphous/anomalous and molecular-replacement methods. The PHENIX AutoBuild wizard is a highly automated tool for iterative model building, structure refinement and density modification using RESOLVE model building, RESOLVE statistical density modification and phenix.refine structure refinement. Recent advances in the AutoBuild wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model-completion algorithms and automated solvent-molecule picking. Model-completion algorithms in the AutoBuild wizard include loop building, crossovers between chains in different models of a structure and side-chain optimization. The AutoBuild wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 to 3.2 Å, resulting in a mean R factor of 0.24 and a mean free R factor of 0.29. The R factor of the final model is dependent on the quality of the starting electron density and is relatively independent of resolution

  18. Iterative model-building, structure refinement, and density modification with the PHENIX AutoBuild Wizard

    Energy Technology Data Exchange (ETDEWEB)

    Los Alamos National Laboratory, Mailstop M888, Los Alamos, NM 87545, USA; Lawrence Berkeley National Laboratory, One Cyclotron Road, Building 64R0121, Berkeley, CA 94720, USA; Department of Haematology, University of Cambridge, Cambridge CB2 0XY, England; Terwilliger, Thomas; Terwilliger, T.C.; Grosse-Kunstleve, Ralf Wilhelm; Afonine, P.V.; Moriarty, N.W.; Zwart, P.H.; Hung, L.-W.; Read, R.J.; Adams, P.D.

    2007-04-29

    The PHENIX AutoBuild Wizard is a highly automated tool for iterative model-building, structure refinement and density modification using RESOLVE or TEXTAL model-building, RESOLVE statistical density modification, and phenix.refine structure refinement. Recent advances in the AutoBuild Wizard and phenix.refine include automated detection and application of NCS from models as they are built, extensive model completion algorithms, and automated solvent molecule picking. Model completion algorithms in the AutoBuild Wizard include loop-building, crossovers between chains in different models of a structure, and side-chain optimization. The AutoBuild Wizard has been applied to a set of 48 structures at resolutions ranging from 1.1 {angstrom} to 3.2 {angstrom}, resulting in a mean R-factor of 0.24 and a mean free R factor of 0.29. The R-factor of the final model is dependent on the quality of the starting electron density, and relatively independent of resolution.

  19. Realization of the Zone Length Measurement during Zone Refining Process via Implementation of an Infrared Camera

    Directory of Open Access Journals (Sweden)

    Danilo C. Curtolo

    2018-05-01

    Full Text Available Zone refining, as the currently most common industrial process to attain ultrapure metals, is influenced by a variety of factors. One of these parameters, the so-called “zone length”, affects not only the ultimate concentration distribution of impurities, but also the rate at which this distribution is approached. This important parameter has however neither been investigated experimentally, nor ever varied for the purpose of optimization. This lack of detections may be due to the difficult temperature measurement of a moving molten area in a vacuum system, of which the zone refining methodology is comprised. Up to now, numerical simulation as a combination of complex mathematical calculations, as well as many assumptions has been the only way to reveal it. This paper aims to propose an experimental method to accurately measure the molten zone length and to extract helpful information on the thermal gradient, temperature profile and real growth rate in the zone refining of an exemplary metal, in this case aluminum. This thermographic method is based on the measurement of the molten surface temperature via an infrared camera, as well as further data analysis through the mathematical software MATLAB. The obtained results show great correlation with the visual observations of zone length and provide helpful information to determine the thermal gradient and real growth rate during the whole process. The investigations in this paper approved the application of an infrared camera for this purpose as a promising technique to automatically control the zone length during a zone refining process.

  20. Valence electron structure analysis of refining mecha-nism of Sc and Ti additions on aluminum

    Institute of Scientific and Technical Information of China (English)

    LI PieJie; YE YiCong; HE LiangJu

    2009-01-01

    The mechanism of the difference of refining effect between Sc and Ti adding to aluminum can not be explained substantially with traditional theory. Valence electron structures of AI-Ti and Al-Sc alloys have been studied by using the empirical electron theory of solids and molecules (EET). The covalent bond electron numbers and interfacial electron density differences are calculated. The conclusion is that, in the two alloys, different covalent bond electron numbers of nucleation particles, and different electron densities on the interface between the second phase particles and the matrix, fundamentally lead to the difference of refining effect between Sc and Ti adding to aluminum.

  1. Microstructure evolution and grain refinement of Ti-6Al-4V alloy by laser shock processing

    Energy Technology Data Exchange (ETDEWEB)

    Ren, X.D., E-mail: renxd@mail.ujs.edu.cn [Department of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013 (China); Research Center of Fluid Machinery Engineering and Technical, Jiangsu University, Zhenjiang, 212013 (China); Zhou, W.F.; Liu, F.F.; Ren, Y.P. [Department of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013 (China); Yuan, S.Q. [Research Center of Fluid Machinery Engineering and Technical, Jiangsu University, Zhenjiang, 212013 (China); Ren, N.F.; Xu, S.D.; Yang, T. [Department of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013 (China)

    2016-02-15

    Graphical abstract: The grain refinement process of Ti-6Al-4V alloy under LSP: (a) LDD in original grains; (b) Dislocations in β phase; (c) DTIs in α phase; (d) DTs transform into DCs; (e) DWs develop into sub-GBs; (f) GR accomplishes. - Highlights: • LSP could repair the surface defects and reduce the surface roughness. • Microstructure evolution of α phase in Ti-6Al-4V alloy processed by LSP is distinct from β phase. • Multidirectional twin intersections and subgrain boundaries are the main mechanism of grain refinement of Ti-6Al-4V alloy. • Grain refinement process of the Ti-6Al-4V alloy was illustrated. - Abstract: Microstructure evolution and grain refinement of Ti-6Al-4V alloy after laser shock processing (LSP) are systematically investigated in this paper. Laser shock waves were induced by a Q-switched Nd:YAG laser system operated with a wave-length of 1064 nm and 10 ns pulse width. The microstructures of LSP samples were characterized by scanning electron microscopy (SEM) and transmission electron microscope (TEM). Present results indicate that the surface hardness of samples subjected to LSP impacts has significantly improved. Multidirectional twin intersections and dislocation movements lead to grain subdivision in α phase with ultra-high plastic deformation. High-density dislocations are found in β phase. Multidirectional twin intersections and division of sub-grain boundaries play an important role in the grain refinement of Ti-6Al-4V alloy under LSP loading conditions.

  2. Solvent refined coal (SRC) process. Quarterly technical progress report, January 1980-March 1980. [In process streams

    Energy Technology Data Exchange (ETDEWEB)

    1981-01-01

    This report summarizes the progress of the Solvent Refined Coal (SRC) project at the SRC Pilot Plant in Fort Lewis, Wahsington, and the Process Development Unit (P-99) in Harmarville, Pennsylvania. After the remaining runs of the slurry preheater survey test program were completed January 14, the Fort Lewis Pilot Plant was shut down to inspect Slurry Preheater B and to insulate the coil for future testing at higher rates of heat flux. Radiographic inspection of the coil showed that the welds at the pressure taps and the immersion thermowells did not meet design specifications. Slurry Preheater A was used during the first 12 days of February while weld repairs and modifications to Slurry Preheater B were completed. Two attempts to complete a material balance run on Powhatan No. 6 Mine coal were attempted but neither was successful. Slurry Preheater B was in service the remainder of the quarter. The start of a series of runs at higher heat flux was delayed because of plugging in both the slurry and the hydrogen flow metering systems. Three baseline runs and three slurry runs of the high heat flux program were completed before the plant was shut down March 12 for repair of the Inert Gas Unit. Attempts to complete a fourth slurry run at high heat flux were unsuccessful because of problems with the coal feed handling and the vortex mix systems. Process Development Unit (P-99) completed three of the four runs designed to study the effect of dissolver L/D ratio. The fourth was under way at the end of the period. SRC yield correlations have been developed that include coal properties as independent variables. A preliminary ranking of coals according to their reactivity in PDU P-99 has been made. Techniques for studying coking phenomenona are now in place.

  3. Conforming to interface structured adaptive mesh refinement: 3D algorithm and implementation

    Science.gov (United States)

    Nagarajan, Anand; Soghrati, Soheil

    2018-03-01

    A new non-iterative mesh generation algorithm named conforming to interface structured adaptive mesh refinement (CISAMR) is introduced for creating 3D finite element models of problems with complex geometries. CISAMR transforms a structured mesh composed of tetrahedral elements into a conforming mesh with low element aspect ratios. The construction of the mesh begins with the structured adaptive mesh refinement of elements in the vicinity of material interfaces. An r-adaptivity algorithm is then employed to relocate selected nodes of nonconforming elements, followed by face-swapping a small fraction of them to eliminate tetrahedrons with high aspect ratios. The final conforming mesh is constructed by sub-tetrahedralizing remaining nonconforming elements, as well as tetrahedrons with hanging nodes. In addition to studying the convergence and analyzing element-wise errors in meshes generated using CISAMR, several example problems are presented to show the ability of this method for modeling 3D problems with intricate morphologies.

  4. Process to refine flyash captured from pulverized coal fired boilers and auxiliary equipment

    International Nuclear Information System (INIS)

    Borowy, W.J.

    1991-01-01

    This patent describes a separating and refining process for particulate that has been removed from the exhaust gases of an organic fuel combustion process. It includes determining relative sizes of carbon rich and carbon lean particles that are found in the exhaust gases for the combustion process; supplying the particulate matter from the exhaust of the combustion process; providing a means for conveying the particulate matter between the following steps; separating, by size, coarse and fine particles in the exhaust particulate so as to yield carbon rich and carbon lean fractions

  5. Basic investigations to improve the refinement process of coal. Grundlagenuntersuchungen zur Erhoehung des Veredlungsverhaltens von Kohlen

    Energy Technology Data Exchange (ETDEWEB)

    Krug, H; Naundorf, W; Trommer, D

    1985-01-01

    In the four articles in this issue, variants of the process for the effective use and improved refinement of brown coal are described. There are reports on the manufacture of special briquettes from briquette coal slack and on the briquetting behaviour of dry brown coal dust and the briquetting and coking behaviour of hard foreign brown coal containing a lot of ash. The four articles are dealt with separately. With 52 figs., 10 tabs.

  6. Structural Refinement of Proteins by Restrained Molecular Dynamics Simulations with Non-interacting Molecular Fragments.

    Directory of Open Access Journals (Sweden)

    Rong Shen

    2015-10-01

    Full Text Available The knowledge of multiple conformational states is a prerequisite to understand the function of membrane transport proteins. Unfortunately, the determination of detailed atomic structures for all these functionally important conformational states with conventional high-resolution approaches is often difficult and unsuccessful. In some cases, biophysical and biochemical approaches can provide important complementary structural information that can be exploited with the help of advanced computational methods to derive structural models of specific conformational states. In particular, functional and spectroscopic measurements in combination with site-directed mutations constitute one important source of information to obtain these mixed-resolution structural models. A very common problem with this strategy, however, is the difficulty to simultaneously integrate all the information from multiple independent experiments involving different mutations or chemical labels to derive a unique structural model consistent with the data. To resolve this issue, a novel restrained molecular dynamics structural refinement method is developed to simultaneously incorporate multiple experimentally determined constraints (e.g., engineered metal bridges or spin-labels, each treated as an individual molecular fragment with all atomic details. The internal structure of each of the molecular fragments is treated realistically, while there is no interaction between different molecular fragments to avoid unphysical steric clashes. The information from all the molecular fragments is exploited simultaneously to constrain the backbone to refine a three-dimensional model of the conformational state of the protein. The method is illustrated by refining the structure of the voltage-sensing domain (VSD of the Kv1.2 potassium channel in the resting state and by exploring the distance histograms between spin-labels attached to T4 lysozyme. The resulting VSD structures are in good

  7. Neutron powder diffraction and theory-aided structure refinement of rubidium and cesium ureate

    Energy Technology Data Exchange (ETDEWEB)

    Sterri, Kjersti B.; Deringer, Volker L.; Houben, Andreas; Jacobs, Philipp [RWTH Aachen Univ. (Germany). Inst. of Inorganic Chemistry; Kumar, Chogondahalli M.N. [Forschungszentrum Juelich GmbH, Juelich Centre for Neutron Science (JCNS), Outstation at SNS, Oak Ridge National Laboratory, Oak Ridge, TN (United States); Oak Ridge National Laboratory, TN (United States). Chemical and Engineering Materials Div.; Dronskowski, Richard [RWTH Aachen Univ. (Germany). Inst. of Inorganic Chemistry; RWTH Aachen Univ. (Germany). Juelich-Aachen Research Alliance (JARA-HPC)

    2016-08-01

    Urea (CN{sub 2}H{sub 4}O) is a fundamental biomolecule whose derivatives are abundant throughout chemistry. Among the latter, rubidium ureate (RbCN{sub 2}H{sub 3}O) and its cesium analog (CsCN{sub 2}H{sub 3}O) have been described only very recently and form the first structurally characterized salts of deprotonated urea. Here, we report on a neutron diffraction study on the aforementioned alkaline-metal ureates, which affords the positions for all hydrogen atoms (including full anisotropic displacement tensors) and thus allows us to gain fundamental insights into the hydrogen-bonding networks in the title compounds. The structure refinements of the experimental neutron data proceeded successfully using starting parameters from ab initio simulations of atomic positions and anisotropic displacement parameters. Such joint experimental-theoretical refinement procedures promise significant practical potential in cases where complex solids (organic, organometallic, framework materials) are studied by powder diffraction.

  8. A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs.

    Science.gov (United States)

    Kumbhar, Sadhana; Johannsen, Silke; Sigel, Roland K O; Waller, Mark P; Müller, Jens

    2013-10-01

    A series of hybrid quantum mechanical/molecular mechanical (QM/MM) calculations was performed on models of a DNA duplex with artificial silver(I)-mediated imidazole base pairs. The optimized structures were compared to the original experimental NMR structure (Nat. Chem. 2 (2010) 229-234). The metal⋯metal distances are significantly shorter (~0.5Å) in the QM/MM model than in the original NMR structure. As a result, argentophilic interactions are feasible between the silver(I) ions of neighboring metal-mediated base pairs. Using the computationally determined metal⋯metal distances, a re-refined NMR solution structure of the DNA duplex was obtained. In this new NMR structure, all experimental constraints remain fulfilled. The new NMR structure shows less deviation from the regular B-type conformation than the original one. This investigation shows that the application of QM/MM models to generate additional constraints to be used during NMR structural refinements represents an elegant approach to obtaining high-resolution NMR structures. Copyright © 2013 Elsevier Inc. All rights reserved.

  9. Modulation wave approach to the structural parameterization and Rietveld refinement of low carnegieite

    International Nuclear Information System (INIS)

    Withers, R.L.; Thompson, J.G.

    1993-01-01

    The crystal structure of low carnegieite, NaAlSiO 4 [M r =142.05, orthorhombic, Pb2 1 a, a=10.261(1), b=14.030(2), c=5.1566(6) A, D x =2.542 g cm -3 , Z=4, Cu Kα 1 , λ=1.5406 A, μ=77.52 cm -1 , F(000)=559.85], is determined via Rietveld refinement from powder data, R p =0.057, R wp =0.076, R Bragg =0.050. Given that there are far too many parameters to be determined via unconstrained Rietveld refinement, a group theoretical or modulation wave approach is used in order to parameterize the structural deviation of low carnegieite from its underlying C9 aristotype. Appropriate crystal chemical constraints are applied in order to provide two distinct plausible starting models for the structure of the aluminosilicate framework. The correct starting model for the aluminosilicate framework as well as the ordering and positions of the non-framework Na atoms are then determined via Rietveld refinement. At all stages, chemical plausibility is checked via the use of the bond-length-bond-valence formalism. The JCPDS file number for low carnegieite is 44-1496. (orig.)

  10. Refined algebraic quantisation in a system with nonconstant gauge invariant structure functions

    International Nuclear Information System (INIS)

    Martínez-Pascual, Eric

    2013-01-01

    In a previous work [J. Louko and E. Martínez-Pascual, “Constraint rescaling in refined algebraic quantisation: Momentum constraint,” J. Math. Phys. 52, 123504 (2011)], refined algebraic quantisation (RAQ) within a family of classically equivalent constrained Hamiltonian systems that are related to each other by rescaling one momentum-type constraint was investigated. In the present work, the first steps to generalise this analysis to cases where more constraints occur are developed. The system under consideration contains two momentum-type constraints, originally abelian, where rescalings of these constraints by a non-vanishing function of the coordinates are allowed. These rescalings induce structure functions at the level of the gauge algebra. Providing a specific parametrised family of real-valued scaling functions, the implementation of the corresponding rescaled quantum momentum-type constraints is performed using RAQ when the gauge algebra: (i) remains abelian and (ii) undergoes into an algebra of a nonunimodular group with nonconstant gauge invariant structure functions. Case (ii) becomes the first example known to the author where an open algebra is handled in refined algebraic quantisation. Challenging issues that arise in the presence of non-gauge invariant structure functions are also addressed

  11. Kinetic Modeling of a Silicon Refining Process in a Moist Hydrogen Atmosphere

    Science.gov (United States)

    Chen, Zhiyuan; Morita, Kazuki

    2018-06-01

    We developed a kinetic model that considers both silicon loss and boron removal in a metallurgical grade silicon refining process. This model was based on the hypotheses of reversible reactions. The reaction rate coefficient kept the same form but error of terminal boron concentration could be introduced when relating irreversible reactions. Experimental data from published studies were used to develop a model that fit the existing data. At 1500 °C, our kinetic analysis suggested that refining silicon in a moist hydrogen atmosphere generates several primary volatile species, including SiO, SiH, HBO, and HBO2. Using the experimental data and the kinetic analysis of volatile species, we developed a model that predicts a linear relationship between the reaction rate coefficient k and both the quadratic function of p(H2O) and the square root of p(H2). Moreover, the model predicted the partial pressure values for the predominant volatile species and the prediction was confirmed by the thermodynamic calculations, indicating the reliability of the model. We believe this model provides a foundation for designing a silicon refining process with a fast boron removal rate and low silicon loss.

  12. Enzymatic Refining and Cellulose Nanofiber Addition in Papermaking Processes from Recycled and Deinked Slurries

    Directory of Open Access Journals (Sweden)

    Marc Delgado-Aguilar

    2015-07-01

    Full Text Available Recycling and deinking processes cause fiber damage because of hornification phenomena and increased external fibrillation. Mechanical refining has been used for many years to enhance the mechanical properties of paper. Biorefining of pulp using enzymes is receiving increasing interest for energy reduction at the refining step of the paper-making process. Moreover, enzymes have also been used for the enhancement of mechanical properties without affecting the drainage rate. As an alternative to mechanical refining treatment, a combination of an enzymatic treatment and cellulose nanofibril (CNF addition was explored to enhance the mechanical properties of paper. The tests were carried out on a deinked pulp (DIP suspension made of 50% old newspapers (ONP and 50% old magazines (OMG. Various enzyme charges and CNF amounts were added to the mixture of ONP and OMG. All pulps (treated and untreated were characterized from a morphological point of view, and the paper sheets made thereof were mechanically characterized. The combination of the enzymatic treatment with the addition of 3% CNF provided sufficient tensile strength for the paper to be used in high-performance applications.

  13. Protein structure refinement using a quantum mechanics-based chemical shielding predictor.

    Science.gov (United States)

    Bratholm, Lars A; Jensen, Jan H

    2017-03-01

    The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ , 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic chemical shielding values (ProCS15) can be used to refine protein structures using Markov Chain Monte Carlo (MCMC) simulations, relating the chemical shielding values to the experimental chemical shifts probabilistically. Two kinds of MCMC structural refinement simulations were performed using force field geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers the chemical shift RMSD by 1.0 and 0.7 ppm for CA and N. Conformational averaging has a relatively small effect (0.1-0.2 ppm) on the overall agreement with carbon chemical shifts but lowers the error for nitrogen chemical shifts by 0.4 ppm. If an amino acid specific offset is included the ProCS15 predicted chemical shifts have RMSD values relative to experiments that are comparable to popular empirical chemical shift predictors. The annealed representative ensemble structures differ in CA-RMSD relative to the initial structures by an average of 2.0 Å, with >2.0 Å difference for six proteins. In four of the cases, the largest structural differences arise in structurally flexible regions of the protein as determined by NMR, and in the remaining two cases, the large structural

  14. Effects of slag composition and process variables on decontamination of metallic wastes by melt refining

    International Nuclear Information System (INIS)

    Heshmatpour, B.; Copeland, G.L.

    1981-01-01

    Melt refining has been suggested as an alternative for decontamination and volume reduction of low-level-contaminated metallic wastes. Knowledge of metallurgical and thermochemical aspects of the process is essential for effective treatment of various metals. Variables such as slag type and composition, melting technique, and refractory materials need to be identified for each metal or alloy. Samples of contaminated metals were melted with fluxes by resistance furnace or induction heating. The resulting ingots as well as the slags were analyzed for their nuclide contents, and the corresponding partition ratios were calculated. Compatibility of slags and refractories was also investigated, and proper refractory materials were identified. Resistance furnace melting appeared to be a better melting technique for nonferrous scrap, while induction melting was more suitable for ferrous metals. In general uranium contents of the metals, except for aluminum, could be reduced to as low as 0.01 to 0.1 ppM by melt refining. Aluminum could be decontaminated to about 1 to 2 ppM U when certain fluoride slags were used. The extent of decontamination was not very sensitive to slag type and composition. However, borosilicate and basic oxidizing slags were more effective on ferrous metals and Cu; NaNO 3 -NaCl-NaOH type fluxes were desirable for Zn, Pb, and Sn; and fluoride type slags were effective for decontamination of Al. Recrystallized alumina proved to be the most compatible refractory for melt refining both ferrous and nonferrous metals, while graphite was suitable for nonferrous metal processing. In conclusion, melt refining is an effective technique for volume reduction ad decontamination of contaminated metal scrap when proper slags, melting technique, and refractories are used

  15. An assessment of the contributing factors to the nanoscale structural refinement of advanced bainitic steels

    International Nuclear Information System (INIS)

    Cornide, J.; Garcia-Mateo, C.; Capdevila, C.; Caballero, F.G.

    2013-01-01

    A new generation of steels has been designed, which on transformation at low temperature (200–350 °C), leads to a nano-scale microstructure, known as NANOBAIN. The microstructure consists of slender crystals of ferrite, whose controlling scale compares well with that of carbon nanotubes (20–40 nm). These advanced steels present the highest strength/toughness combinations ever recorded in bainitic steels. Their properties are mainly a consequence of the formation of nanoscale bainitic ferrite plates at very low temperatures. Transmission electron microscopy observations have shown that plastic relaxation in the austenite adjacent to the bainite plates may control the final size of the bainitic ferrite plates. The dislocation debris generated in this process resists the advance of the bainitic ferrite–austenite interface, the resistance being greatest for strong austenite. The yield strength of the austenite must then feature in any assessment of plate size. In this scenario, the plates are expected to become thicker at high temperatures because the yield strength of the austenite will then be lower. The goal of this study is to evaluate the influence of yield strength of austenite to the nanoscale structural refinement of advanced bainitic steels. In this sense, in situ measurements of austenite strength before bainite formation using a deformation dilatometer Bähr 805D have been performed in a medium carbon high silicon steel transforming at intermediate temperatures (325–400 °C) to a submicron structure of bainite and in a high carbon high silicon steel transforming at low temperatures (200–350 °C) to nanostructured bainite. The role of the transformation driving force on the bainite plate thickness will be also discussed

  16. An assessment of the contributing factors to the nanoscale structural refinement of advanced bainitic steels

    Energy Technology Data Exchange (ETDEWEB)

    Cornide, J., E-mail: jca@cenim.csic.es [Centro Nacional de Investigaciones Metalúrgicas (CENIM-CSIC), Avda Gregorio del Amo 8, Madrid E-28040 (Spain); Garcia-Mateo, C., E-mail: cgm@cenim.csic.es [Centro Nacional de Investigaciones Metalúrgicas (CENIM-CSIC), Avda Gregorio del Amo 8, Madrid E-28040 (Spain); Capdevila, C., E-mail: ccm@cenim.csic.es [Centro Nacional de Investigaciones Metalúrgicas (CENIM-CSIC), Avda Gregorio del Amo 8, Madrid E-28040 (Spain); Caballero, F.G., E-mail: fgc@cenim.csic.es [Centro Nacional de Investigaciones Metalúrgicas (CENIM-CSIC), Avda Gregorio del Amo 8, Madrid E-28040 (Spain)

    2013-11-15

    A new generation of steels has been designed, which on transformation at low temperature (200–350 °C), leads to a nano-scale microstructure, known as NANOBAIN. The microstructure consists of slender crystals of ferrite, whose controlling scale compares well with that of carbon nanotubes (20–40 nm). These advanced steels present the highest strength/toughness combinations ever recorded in bainitic steels. Their properties are mainly a consequence of the formation of nanoscale bainitic ferrite plates at very low temperatures. Transmission electron microscopy observations have shown that plastic relaxation in the austenite adjacent to the bainite plates may control the final size of the bainitic ferrite plates. The dislocation debris generated in this process resists the advance of the bainitic ferrite–austenite interface, the resistance being greatest for strong austenite. The yield strength of the austenite must then feature in any assessment of plate size. In this scenario, the plates are expected to become thicker at high temperatures because the yield strength of the austenite will then be lower. The goal of this study is to evaluate the influence of yield strength of austenite to the nanoscale structural refinement of advanced bainitic steels. In this sense, in situ measurements of austenite strength before bainite formation using a deformation dilatometer Bähr 805D have been performed in a medium carbon high silicon steel transforming at intermediate temperatures (325–400 °C) to a submicron structure of bainite and in a high carbon high silicon steel transforming at low temperatures (200–350 °C) to nanostructured bainite. The role of the transformation driving force on the bainite plate thickness will be also discussed.

  17. Microstructure Refinement and Mechanical Properties of 304 Stainless Steel by Repetitive Thermomechanical Processing

    Science.gov (United States)

    Al-Fadhalah, Khaled; Aleem, Muhammad

    2018-04-01

    Repetitive thermomechanical processing (TMP) was applied for evaluating the effect of strain-induced α'-martensite transformation and reversion annealing on microstructure refinement and mechanical properties of 304 austenitic stainless steel. The first TMP scheme consisted of four cycles of tensile deformation to strain of 0.4, while the second TMP scheme applied two cycles of tensile straining to 0.6. For both schemes, tensile tests were conducted at 173 K (- 100 °C) followed by 5-minute annealing at 1073 K (800 °C). The volume fraction of α'-martensite in deformed samples increased with increasing cycles, reaching a maximum of 98 vol pct. Examination of annealed microstructure by electron backscattered diffraction indicated that increasing strain and/or number of cycles resulted in stronger reversion to austenite with finer grain size of 1 μm. Yet, increasing strain reduced the formation of Σ3 boundaries. The annealing textures generally show reversion of α'-martensite texture components to the austenite texture of brass and copper orientations. The increase in strain and/or number of cycles resulted in stronger intensity of copper orientation, accompanied by the formation of recrystallization texture components of Goss, cube, and rotated cube. The reduction in grain size with increasing cycles caused an increase in yield strength. It also resulted in an increase in strain hardening rate during deformation due to the increase in the formation of α'-martensite. The increase in strain hardening rate occurred in two consecutive stages, marked as stages II and III. The strain hardening in stage II is due to the formation of α'-martensite from either austenite or ɛ-martensite, while the stage-III strain hardening is attributed to the necessity to break the α'-martensite-banded structure for forming block-type martensite at high strains.

  18. Study of the crystallite size of nitrosylpentacyanoferrate through refinement of structures

    International Nuclear Information System (INIS)

    Jimenez G, J.A.; Yee M, H.T.; Balmaceda E, J.; Reguera R, E.

    2006-01-01

    The development reached in the instrumentation and in the computer science of the diffraction of rays X, it has enlarged the reach of the method of powders considerably, in the resolution of crystalline structures of polycrystalline material converting it in a potent tool that, attended by spectroscopic techniques, it allows the fine characterization to atomic scale of having been accustomed to crystalline. In the thesis it is developed an effective methodology of determination of the crystallite size and structural refinement starting from data of diffraction of powders, based on the use of the equation of Sherrer for the estimate of the crystallite size and the method of Rietveld for the structural refinement; supplemented with the employment of the spectroscopic methods (IR and Moessbauer). The combined use of these techniques in the structural study of having been accustomed to crystalline lens of high complexity provides a novel and advanced work. The estimate of the crystallite size, it has been little explored to study accustomed to crystalline such as the pentacyanonitrosyl ferrates. One of the reasons for the which have intended to study the glass size in these structures it is due to that the molecular materials have attracted the attention of the international scientific community for their promissory properties in fields so diverse as: the absorption, desorption and separation of gases among others. Of the entreated information by means of databases and articles of scientific popularization were refined the structures of two compounds (NPCo and NPNi) obtained by powders diffraction; offering the possibility to develop a titled work: 'Physical description of the desorption of the water in nano structured material of nitrosyl penta cyano ferrates' which is carried out in parallel way to this thesis. This tools supplemented with the spectroscopic methods, potent the reach of the methods of diffraction of powders for the structural study of having been

  19. Noise bias in the refinement of structures derived from single particles

    International Nuclear Information System (INIS)

    Stewart, Alex; Grigorieff, Nikolaus

    2004-01-01

    One of the main goals in the determination of three-dimensional macromolecular structures from electron microscope images of individual molecules and complexes (single particles) is a sufficiently high spatial resolution, about 4 A, at which the interpretation with an atomic model becomes possible. To reach high resolution, an iterative refinement procedure using an expectation maximization algorithm is often used that leads to a more accurate alignment of the positional and orientational parameters for each particle. We show here the results of refinement algorithms that use a phase residual, a linear correlation coefficient, or a weighted correlation coefficient to align individual particles. The algorithms were applied to computer-generated data sets that contained projections from model structures, as well as noise. The algorithms show different degrees of over-fitting, especially at high resolution where the signal is weak. We demonstrate that the degree of over-fitting is reduced with a weighting scheme that depends on the signal-to-noise ratio in the data. The weighting also improves the accuracy of resolution measurement by the commonly used Fourier shell correlation. The performance of the refinement algorithms is compared to that using a maximum likelihood approach. The weighted correlation coefficient was implemented in the computer program FREALIGN

  20. Structural refinement, photoluminescence and Raman spectroscopy of wurtzite Mn-doped Zn O pellets

    Energy Technology Data Exchange (ETDEWEB)

    Marquina, J.; Martin, J.; Luengo, J.; Vera, F.; Roa, L. [Centro de Estudios Avanzados en Optica, Universidad de los Andes, Merida 5101 (Venezuela, Bolivarian Republic of); Gonzalez, J. [Centro de Estudios de Semiconductores, Universidad de los Andes, Merida 5101 (Venezuela, Bolivarian Republic of); Rodriguez, F.; Renero L, C.; Valiente, R. [Malta-Consolider Team, CITIMAC, Facultad de Ciencias, Universidad de Cantabria, Santander 69005 (Spain); Delgado, G. E., E-mail: marquinajesus@gmail.com [Laboratorio de Cristalografia, Facultad de Ciencias, Universidad de los Andes, Merida 5101 (Venezuela, Bolivarian Republic of)

    2017-11-01

    We report the results of the Rietveld refinement, photoluminescence and Raman spectroscopy of Mn-doped Zn O ceramic pellets. Rietveld refinement shows that samples crystallize in the wurtzite structure and for the Mn-doped sample indicated that the Mn atoms substitute the Zn tetrahedral crystallographic sites in the Zn O host lattice. The emission and absorption spectra of Mn-doped Zn O have been investigated in the visible-UV region and the data have been interpreted in terms of the wurtzite Zn O electronic structure. Two broad bands, one due to superposition between donor bound excitons (DX) and free excitons (FX) and other due free-to bond excitonic recombination (FB) dominates the low-temperature photoluminescence spectra of Mn-doped Zn O bulk. In the Raman spectrum, an extra mode at ∼520 cm{sup -1} has been observed in agreement with earlier works, and it is an indicator for the incorporation of Mn{sup +2} ions into the Zn O host matrix since it is not is observed in Zn O pristine. Rietveld refinement of the X-ray diffraction patterns, energy-dispersive X-ray spectroscopy (EDS) technique, and Raman spectroscopies were performed to study these effects. (Author)

  1. Science, technology and environmental demands: innovations in oil refining process; Ciencia, tecnologia e demandas ambientais: inovacoes nos processos de refino

    Energy Technology Data Exchange (ETDEWEB)

    Azevedo, Adalberto Mantovani Martiniano de [Universidade Estadual de Campinas, SP (Brazil). Inst. de Geociencias. Programa de Pos-graduacao do Departamento de Politica Cientifica e Tecnologica

    2003-07-01

    This paper consists in a survey about changes in oil refining technologies caused by an increase of external environmental restrictions, that create demands for innovations related to the reduction of environmental impacts in refining processes and products. The environmental restrictions considered in this paper include state regulation, like the control over solid and gas wastes and the control over levels of air pollutants on refined products. Another group of restrictions include market restrictions, mainly the restrictions for obtaining 'green' quality labels, like ISO 14000. The paper will show the main environmental restrictions for the Paulinia Refinery (REPLAN), and its reaction in introducing innovations in refining processes. Some aspects of the innovations observed will be described, like the kind of innovation (process or product), the institutions that created innovations and their resources, the knowledge fields applied, and another characteristics for the evaluation of environmental influence over the development on oil refining innovations. (author)

  2. Rietveld refinement of magnetic structures from pulsed-neutron-source powder-diffraction data

    International Nuclear Information System (INIS)

    Robinson, R.A.; Lawson, A.C.; Larson, A.C.; Von Dreele, R.B.; Goldstone, J.A.

    1994-01-01

    The General Structure Analysis System, GSAS, has recently been modified to include magnetic neutron- scattering cross-sections. Low-temperature diffraction data have been taken on the hexagonal noncollinear antiferromagnet UPdSn on both the HIPD and the NPD powder diffractometers ail LANSCE. The low-resolution data reveal that the magnetic structure has orthorhombic symmetry (magnetic space group P c m'c2 1 ) between 25K and 40K, and monoclinic symmetry (magnetic space group PC 1121 ) below 25K. The high-resolution data reveal that there are structural distortions with corresponding symmetry changes in each of these phases, to give chemical space groups Cmc2 1 and P2 1 , respectively, while the paramagnetic phase above 40K has space group P6 3 mc. Using GSAS, we have refined data sets from both diffractometers simultaneously, including both magnetic and structural cross-sections. Magnetoelastic coefficients for the distortions have been extracted and we have determined the sign of the coupling between the structural monoclinicity and the magnetic monoclinicity. The magnetic results from Rietveld refinement are in good agreement with model fitting to the integrated intensities of seven independent magnetic reflections and these, in turn, agree with measurements made on the same sample using the constant-wavelength reactor technique. Our results therefore validate, to some level, both the technique of using spallation sources for complicated magnetic structures and the specifics of the GSAS Rietveld code

  3. Protein structure refinement using a quantum mechanics-based chemical shielding predictor

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen; Jensen, Jan Halborg

    2017-01-01

    The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor...... of a protein backbone and CB chemical shifts (ProCS15, PeerJ, 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic...

  4. The role of ultrasonic cavitation in refining the microstructure of aluminum based nanocomposites during the solidification process.

    Science.gov (United States)

    Xuan, Yang; Nastac, Laurentiu

    2018-02-01

    Recent studies showed that the microstructure and mechanical properties of aluminum based nanocomposites can be significantly improved when ultrasonic cavitation and solidification processing is used. This is because ultrasonic cavitation processing plays an important role not only in degassing and dispersion of the nanoparticles, but also in breaking up the dendritic grains and refining the as-cast microstructure. In the present study, A356 alloy and Al 2 O 3 nanoparticles are used as the matrix alloy and the reinforcement, respectively. Nanoparticles were added into the molten A356 alloy and dispersed via ultrasonic cavitation processing. Ultrasonic cavitation was applied over various temperature ranges during molten alloy cooling and solidification to investigate the grain structure formation and the nanoparticle dispersion behavior. Optical Microscopy and Scanning Electron Microscopy were used to investigate in detail the differences in the microstructure characteristics and the nanoparticle distribution. Experimental results indicated that the ultrasonic cavitation processing and Al 2 O 3 nanoparticles play an important role for microstructure refinement. In addition, it was shown in this study that the Al 2 O 3 nanoparticles modified the eutectic phase. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. A new adaptive mesh refinement data structure with an application to detonation

    Science.gov (United States)

    Ji, Hua; Lien, Fue-Sang; Yee, Eugene

    2010-11-01

    A new Cell-based Structured Adaptive Mesh Refinement (CSAMR) data structure is developed. In our CSAMR data structure, Cartesian-like indices are used to identify each cell. With these stored indices, the information on the parent, children and neighbors of a given cell can be accessed simply and efficiently. Owing to the usage of these indices, the computer memory required for storage of the proposed AMR data structure is only {5}/{8} word per cell, in contrast to the conventional oct-tree [P. MacNeice, K.M. Olson, C. Mobary, R. deFainchtein, C. Packer, PARAMESH: a parallel adaptive mesh refinement community toolkit, Comput. Phys. Commun. 330 (2000) 126] and the fully threaded tree (FTT) [A.M. Khokhlov, Fully threaded tree algorithms for adaptive mesh fluid dynamics simulations, J. Comput. Phys. 143 (1998) 519] data structures which require, respectively, 19 and 2{3}/{8} words per cell for storage of the connectivity information. Because the connectivity information (e.g., parent, children and neighbors) of a cell in our proposed AMR data structure can be accessed using only the cell indices, a tree structure which was required in previous approaches for the organization of the AMR data is no longer needed for this new data structure. Instead, a much simpler hash table structure is used to maintain the AMR data, with the entry keys in the hash table obtained directly from the explicitly stored cell indices. The proposed AMR data structure simplifies the implementation and parallelization of an AMR code. Two three-dimensional test cases are used to illustrate and evaluate the computational performance of the new CSAMR data structure.

  6. Ab initio structure determination and refinement of a scorpion protein toxin.

    Science.gov (United States)

    Smith, G D; Blessing, R H; Ealick, S E; Fontecilla-Camps, J C; Hauptman, H A; Housset, D; Langs, D A; Miller, R

    1997-09-01

    The structure of toxin II from the scorpion Androctonus australis Hector has been determined ab initio by direct methods using SnB at 0.96 A resolution. For the purpose of this structure redetermination, undertaken as a test of the minimal function and the SnB program, the identity and sequence of the protein was withheld from part of the research team. A single solution obtained from 1 619 random atom trials was clearly revealed by the bimodal distribution of the final value of the minimal function associated with each individual trial. Five peptide fragments were identified from a conservative analysis of the initial E-map, and following several refinement cycles with X-PLOR, a model was built of the complete structure. At the end of the X-PLOR refinement, the sequence was compared with the published sequence and 57 of the 64 residues had been correctly identified. Two errors in sequence resulted from side chains with similar size while the rest of the errors were a result of severe disorder or high thermal motion in the side chains. Given the amino-acid sequence, it is estimated that the initial E-map could have produced a model containing 99% of all main-chain and 81% of side-chain atoms. The structure refinement was completed with PROFFT, including the contributions of protein H atoms, and converged at a residual of 0.158 for 30 609 data with F >or= 2sigma(F) in the resolution range 8.0-0.964 A. The final model consisted of 518 non-H protein atoms (36 disordered), 407 H atoms, and 129 water molecules (43 with occupancies less than unity). This total of 647 non-H atoms represents the largest light-atom structure solved to date.

  7. Solvent-refined-coal (SRC) process. Volume II. Sections V-XIV. Final report

    Energy Technology Data Exchange (ETDEWEB)

    1982-05-01

    This report documents the completion of development work on the Solvent Refined Coal Process by The Pittsburgh and Midway Coal Mining Co. The work was initiated in 1966 under Office of Coal Research, US Department of Interior, Contract No. 14-01-0001-496 and completed under US Department of Energy Contract No. DE-AC05-79ET10104. This report discusses work leading to the development of the SRC-I and SRC-II processes, construction of the Fort Lewis Pilot Plant for the successful development of these processes, and results from the operation of this pilot plant. Process design data generated on a 1 ton-per-day Process Development Unit, bench-scale units and through numerous research projects in support of the design of major demonstration plants are also discussed in summary form and fully referenced in this report.

  8. Ensemble refinement shows conformational flexibility in crystal structures of human complement factor D

    International Nuclear Information System (INIS)

    Forneris, Federico; Burnley, B. Tom; Gros, Piet

    2014-01-01

    Ensemble-refinement analysis of native and mutant factor D (FD) crystal structures indicates a dynamical transition in FD from a self-inhibited inactive conformation to a substrate-bound active conformation that is reminiscent of the allostery in thrombin. Comparison with previously observed dynamics in thrombin using NMR data supports the crystallographic ensembles. Human factor D (FD) is a self-inhibited thrombin-like serine proteinase that is critical for amplification of the complement immune response. FD is activated by its substrate through interactions outside the active site. The substrate-binding, or ‘exosite’, region displays a well defined and rigid conformation in FD. In contrast, remarkable flexibility is observed in thrombin and related proteinases, in which Na + and ligand binding is implied in allosteric regulation of enzymatic activity through protein dynamics. Here, ensemble refinement (ER) of FD and thrombin crystal structures is used to evaluate structure and dynamics simultaneously. A comparison with previously published NMR data for thrombin supports the ER analysis. The R202A FD variant has enhanced activity towards artificial peptides and simultaneously displays active and inactive conformations of the active site. ER revealed pronounced disorder in the exosite loops for this FD variant, reminiscent of thrombin in the absence of the stabilizing Na + ion. These data indicate that FD exhibits conformational dynamics like thrombin, but unlike in thrombin a mechanism has evolved in FD that locks the unbound native state into an ordered inactive conformation via the self-inhibitory loop. Thus, ensemble refinement of X-ray crystal structures may represent an approach alternative to spectroscopy to explore protein dynamics in atomic detail

  9. Using high-order methods on adaptively refined block-structured meshes - discretizations, interpolations, and filters.

    Energy Technology Data Exchange (ETDEWEB)

    Ray, Jaideep; Lefantzi, Sophia; Najm, Habib N.; Kennedy, Christopher A.

    2006-01-01

    Block-structured adaptively refined meshes (SAMR) strive for efficient resolution of partial differential equations (PDEs) solved on large computational domains by clustering mesh points only where required by large gradients. Previous work has indicated that fourth-order convergence can be achieved on such meshes by using a suitable combination of high-order discretizations, interpolations, and filters and can deliver significant computational savings over conventional second-order methods at engineering error tolerances. In this paper, we explore the interactions between the errors introduced by discretizations, interpolations and filters. We develop general expressions for high-order discretizations, interpolations, and filters, in multiple dimensions, using a Fourier approach, facilitating the high-order SAMR implementation. We derive a formulation for the necessary interpolation order for given discretization and derivative orders. We also illustrate this order relationship empirically using one and two-dimensional model problems on refined meshes. We study the observed increase in accuracy with increasing interpolation order. We also examine the empirically observed order of convergence, as the effective resolution of the mesh is increased by successively adding levels of refinement, with different orders of discretization, interpolation, or filtering.

  10. A clinical data warehouse-based process for refining medication orders alerts.

    Science.gov (United States)

    Boussadi, Abdelali; Caruba, Thibaut; Zapletal, Eric; Sabatier, Brigitte; Durieux, Pierre; Degoulet, Patrice

    2012-01-01

    The objective of this case report is to evaluate the use of a clinical data warehouse coupled with a clinical information system to test and refine alerts for medication orders control before they were fully implemented. A clinical decision rule refinement process was used to assess alerts. The criteria assessed were the frequencies of alerts for initial prescriptions of 10 medications whose dosage levels depend on renal function thresholds. In the first iteration of the process, the frequency of the 'exceeds maximum daily dose' alerts was 7.10% (617/8692), while that of the 'under dose' alerts was 3.14% (273/8692). Indicators were presented to the experts. During the different iterations of the process, 45 (16.07%) decision rules were removed, 105 (37.5%) were changed and 136 new rules were introduced. Extensive retrospective analysis of physicians' medication orders stored in a clinical data warehouse facilitates alert optimization toward the goal of maximizing the safety of the patient and minimizing overridden alerts.

  11. Dynamics of the European refining and petrochemical industry. Strategies, structure and change

    International Nuclear Information System (INIS)

    Steenbakkers, K.

    1997-01-01

    The changes in the market position of producers engaged in the oil refining and basic petrochemical industry on the Western European market are the central theme of this book. Analysis of this reshuffling process among these actors is conducted on three levels. First, research is carried out at the level of world regions. In order to understand the reorganization of oil refining and basic petrochemical production in Western Europe, it is necessary to explore the recent aggregate dynamics of these activities on a global scale. Second, the differences in strategic behaviour are exanuned at the level of groups of market participants, namely the major oil companies, the chemical companies, the state-owned companies from both consumer and producer countries, and the independents. Finally, the investment/disinvestment decisions in the Western European oil refining and basic petrochemical industry are investigated at the level of the individual firm. Particular emphasis is placed upon explaining why companies active in the sectors under study have followed different strategies, although they have been confronted with similar adverse market conditions in Western Europe during the last decades. 341 refs

  12. Role of grain refinement in hardening of structural steels at preliminary thermomechanical treatment

    International Nuclear Information System (INIS)

    Bukhvalov, A.B.; Grigor'eva, E.V.; Davydova, L.S.; Degtyarev, M.V.; Levit, V.I.; Smirnova, N.A.; Smirnov, L.V.

    1981-01-01

    The hardening mechanism during preliminary thermomechanical treatment with deformation by cold rolling or hydroextrusion is studied on structural 37KhN3M1 and 38KhN3MFA steels. Specimens have been tested on static tension, impact strength and fracture toughness. It is shown that hydroextrusion application instead of rolling does not change the hardening effect of preliminary thermomechanical treatment (PTMT). It is established that the increase of preliminary deformation degree and the use of accelerated short term hardening heating provides a bett er grain refinement and the increase of PTMT hardening effect [ru

  13. Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data

    Czech Academy of Sciences Publication Activity Database

    Palatinus, Lukáš; Correa, Cinthia Antunes; Steciuk, G.; Jacob, D.; Roussel, P.; Boullay, P.; Klementová, Mariana; Gemmi, M.; Kopeček, Jaromír; Domeneghetti, C.; Cámara, F.; Petříček, Václav

    2015-01-01

    Roč. 71, č. 6 (2015), 740-751 ISSN 2052-5206 R&D Projects: GA MŠk(CZ) LM2011029; GA ČR GA13-25747S; GA MŠk LO1409 Grant - others:SAFMAT(XE) CZ.2.16/3.1.00/22132; FUNBIO(XE) CZ.2.16/3.1.00/21568 Keywords : XRD * structure refinement * precession electron diffraction Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.892, year: 2015

  14. Protein structure modeling and refinement by global optimization in CASP12.

    Science.gov (United States)

    Hong, Seung Hwan; Joung, InSuk; Flores-Canales, Jose C; Manavalan, Balachandran; Cheng, Qianyi; Heo, Seungryong; Kim, Jong Yun; Lee, Sun Young; Nam, Mikyung; Joo, Keehyoung; Lee, In-Ho; Lee, Sung Jong; Lee, Jooyoung

    2018-03-01

    For protein structure modeling in the CASP12 experiment, we have developed a new protocol based on our previous CASP11 approach. The global optimization method of conformational space annealing (CSA) was applied to 3 stages of modeling: multiple sequence-structure alignment, three-dimensional (3D) chain building, and side-chain re-modeling. For better template selection and model selection, we updated our model quality assessment (QA) method with the newly developed SVMQA (support vector machine for quality assessment). For 3D chain building, we updated our energy function by including restraints generated from predicted residue-residue contacts. New energy terms for the predicted secondary structure and predicted solvent accessible surface area were also introduced. For difficult targets, we proposed a new method, LEEab, where the template term played a less significant role than it did in LEE, complemented by increased contributions from other terms such as the predicted contact term. For TBM (template-based modeling) targets, LEE performed better than LEEab, but for FM targets, LEEab was better. For model refinement, we modified our CASP11 molecular dynamics (MD) based protocol by using explicit solvents and tuning down restraint weights. Refinement results from MD simulations that used a new augmented statistical energy term in the force field were quite promising. Finally, when using inaccurate information (such as the predicted contacts), it was important to use the Lorentzian function for which the maximal penalty arising from wrong information is always bounded. © 2017 Wiley Periodicals, Inc.

  15. Rietveld refinement of the crystal structures of Rb2XSi5O12 (X = Ni, Mn

    Directory of Open Access Journals (Sweden)

    Anthony M. T. Bell

    2016-02-01

    Full Text Available The synthetic leucite silicate framework mineral analogues Rb2XSi5O12 {X = Ni [dirubidium nickel(II pentasilicate] and Mn [dirubidium manganese(II pentasilicate]} have been prepared by high-temperature solid-state synthesis. The results of Rietveld refinements, using X-ray powder diffraction data collected using Cu Kα X-rays, show that the title compounds crystallize in the space group Pbca and adopt the cation-ordered structure of Cs2CdSi5O12 and other leucites. The structures consist of tetrahedral SiO4 and XO4 units sharing corners to form a partially substituted silicate framework. Extraframework Rb+ cations sit in channels in the framework. All atoms occupy the 8c general position for this space group. In these refined structures, silicon and X atoms are ordered onto separate tetrahedrally coordinated sites (T-sites. However, the Ni displacement parameter and the Ni—O bond lengths suggest that for the X = Ni sample, there may actually be some T-site cation disorder.

  16. Safety, Liveness and Run-time Refinement for Modular Process-Aware Information Systems with Dynamic Sub Processes

    DEFF Research Database (Denmark)

    Debois, Søren; Hildebrandt, Thomas; Slaats, Tijs

    2015-01-01

    and verification of flexible, run-time adaptable process-aware information systems, moved into practice via the Dynamic Condition Response (DCR) Graphs notation co-developed with our industrial partner. Our key contributions are: (1) A formal theory of dynamic sub-process instantiation for declarative, event......We study modularity, run-time adaptation and refinement under safety and liveness constraints in event-based process models with dynamic sub-process instantiation. The study is part of a larger programme to provide semantically well-founded technologies for modelling, implementation......-based processes under safety and liveness constraints, given as the DCR* process language, equipped with a compositional operational semantics and conservatively extending the DCR Graphs notation; (2) an expressiveness analysis revealing that the DCR* process language is Turing-complete, while the fragment cor...

  17. A Refined Model for the Structure of Acireductone Dioxygenase from Klebsiella ATCC 8724 Incorporating Residual Dipolar Couplings

    Energy Technology Data Exchange (ETDEWEB)

    Pochapsky, Thomas C., E-mail: pochapsk@brandeis.edu; Pochapsky, Susan S.; Ju Tingting [Brandeis University, Department of Chemistry (United States); Hoefler, Chris [Brandeis University, Department of Biochemistry (United States); Liang Jue [Brandeis University, Department of Chemistry (United States)

    2006-02-15

    Acireductone dioxygenase (ARD) from Klebsiella ATCC 8724 is a metalloenzyme that is capable of catalyzing different reactions with the same substrates (acireductone and O{sub 2}) depending upon the metal bound in the active site. A model for the solution structure of the paramagnetic Ni{sup 2+}-containing ARD has been refined using residual dipolar couplings (RDCs) measured in two media. Additional dihedral restraints based on chemical shift (TALOS) were included in the refinement, and backbone structure in the vicinity of the active site was modeled from a crystallographic structure of the mouse homolog of ARD. The incorporation of residual dipolar couplings into the structural refinement alters the relative orientations of several structural features significantly, and improves local secondary structure determination. Comparisons between the solution structures obtained with and without RDCs are made, and structural similarities and differences between mouse and bacterial enzymes are described. Finally, the biological significance of these differences is considered.

  18. Refinement of the crystal structures of biomimetic weddellites produced by microscopic fungus Aspergillus niger

    Science.gov (United States)

    Rusakov, A. V.; Frank-Kamenetskaya, O. V.; Gurzhiy, V. V.; Zelenskaya, M. S.; Izatulina, A. R.; Sazanova, K. V.

    2014-05-01

    The single-crystal structures of four biomimetic weddellites CaC2O4 · (2 + x)H2O with different contents of zeolitic water ( x = 0.10-0.24 formula units) produced by the microscopic fungus Aspergillus niger were refined from X-ray diffraction data ( R = 0.029-0.038). The effect of zeolitic water content on the structural stability of weddellite was analyzed. The parameter a was shown to increase with increasing x due to the increase in the distance between water molecules along this direction. The water content and structural parameters of the synthesized weddellites are similar to those of weddellites from biofilms and kidney stones.

  19. Optimization of palm oil physical refining process for reduction of 3-monochloropropane-1,2-diol (3-MCPD) ester formation.

    Science.gov (United States)

    Zulkurnain, Musfirah; Lai, Oi Ming; Tan, Soo Choon; Abdul Latip, Razam; Tan, Chin Ping

    2013-04-03

    The reduction of 3-monochloropropane-1,2-diol (3-MCPD) ester formation in refined palm oil was achieved by incorporation of additional processing steps in the physical refining process to remove chloroester precursors prior to the deodorization step. The modified refining process was optimized for the least 3-MCPD ester formation and acceptable refined palm oil quality using response surface methodology (RSM) with five processing parameters: water dosage, phosphoric acid dosage, degumming temperature, activated clay dosage, and deodorization temperature. The removal of chloroester precursors was largely accomplished by increasing the water dosage, while the reduction of 3-MCPD esters was a compromise in oxidative stability and color of the refined palm oil because some factors such as acid dosage, degumming temperature, and deodorization temperature showed contradictory effects. The optimization resulted in 87.2% reduction of 3-MCPD esters from 2.9 mg/kg in the conventional refining process to 0.4 mg/kg, with color and oil stability index values of 2.4 R and 14.3 h, respectively.

  20. Structure refinement of commensurately modulated bismuth tungstate, Bi2WO6

    International Nuclear Information System (INIS)

    Rae, A.D.; Thompson, J.G.; Withers, R.L.

    1991-01-01

    The displacive ferroelectric Bi 2 WO 6 [M r = 697.81, a = 5.4559 (4), b = 5.4360 (4), c = 16.4298 (17) A, Z = 4, D x = 9.512 g cm -3 , MoKα, λ = 0sun7107 A, μ = 958.6 cm -1 , F(000) = 1151.73], is described at room temperature as a commensurate modulation of an idealized Fmmm parent structure derived from an I4/mmm structure. Transmission electron microscopy clearly showed that there are coherent intergrowths of two distinct modulated variants in Bi 2 WO 6 crystals. Displacive models of inherent F2mm and Bmab symmetry are substantial and coherent over a large volume. They reduce the space-group symmetry to B2ab. A further substantial displacive mode corresponds to rotation of corner-connected WO 6 octahedra about axes parallel to c and has either of two inherent symmetries, Abam or Bbam, the difference being associated with the way this mode reduces the space-group symmetry to P2 1 ab, while the existence of the Bbam mode reduces the intensity of h + l = 2n + 1 data and acts like a stacking fault. Group theoretical analysis of the problem details how the X-ray data can be classified so as to monitor the refinement. Anomalous dispersion selects the overall sign of the F2mm mode and determines the polarity. The overall signs chosen for the Bmab and Abam symmetry components of atom displacements select between equivalent origins. The overall signs of induced modes of inherent Amam, Bbab and Ccma symmetry had to be determined by comparative refinement since the assumption that calculated phases are best estimates can retain the initial overall sign choice for these modes during least-squares refinement. Correlations between the dominant modes and the induced modes allowed a meaningful choice of signs to resolve the pseudo homometry. Only the sign of the Bbab mode was capable of self-correction during refinement. (orig./BHO)

  1. Mechanical Properties of Al-Si-Mg Alloy Castings as a Function of Structure Refinement and Porosity Fraction

    Directory of Open Access Journals (Sweden)

    Hajkowski M.

    2012-12-01

    Full Text Available During design of the casting products technology, an important issue is a possibility of prediction of mechanical properties resulting from the course of the casting solidification process. Frequently there is a need for relations describing mechanical properties of silumin alloys as a function of phase refinement in a structure and a porosity fraction, and relations describing phase refinement in the structure and the porosity fraction as a function of solidification conditions. The study was conducted on castings of a 22 mm thick plate, made of EN AC-AlSi7Mg0,3 alloy in moulds: of quartz sand, of quartz sand with chill and in permanent moulds. On the basis of cooling curves, values of cooling rate in various casting parts were calculated. The paper also presents results of examination of distance between arms in dendrites of a solid solution α (DASL, precipitations length of silicon in an eutectic (DlSi and gas-shrinkage porosity (Por as a function of cooling rate. Statistical relations of DASL, DlSi, Por as a function of cooling rate and statistical multiparameter dependencies describing mechanical properties (tensile strength, yield strength, elongation of alloy as a function of DASL, DlSi and Por are also presented in the paper.

  2. Refinement of the crystal structure of malachite, Cu2(OH)2CO3, by neutron diffraction

    International Nuclear Information System (INIS)

    Zigan, F.; Joswig, W.; Schuster, H.D.; Mason, S.A.

    1977-01-01

    The crystal structure of malachite is refined (R = 0,021) with the intensity values of 635 independent neutron reflexions from a single crystal, rather free from absorption and extinction. Concerning the structural geometry, no essential deviations occur from the known results of x-ray diffraction. The thermal elongations are generally largest about the normal to the (201) layers, between which the bonding is relatively weak. In both of the (medium, bent) OH...O hydrogen bonds, the anisotropic thermal parameters, converted according to the riding model, are - with certain restrictions - in agreement with the measured infrared spectrum as well as with frequencies and directions of the proton vibration calculated from the bonding geometry on the basis of a theoretical model. (orig.) [de

  3. 1H and 15N NMR assignment and solution structure of the SH3 domain of spectrin: Comparison of unrefined and refined structure sets with the crystal structure

    International Nuclear Information System (INIS)

    Blanco, Francisco J.; Ortiz, Angel R.; Serrano, Luis

    1997-01-01

    The assignment of the 1 H and 15 Nnuclear magnetic resonance spectra of the Src-homology region 3 domain of chicken brain α-spectrin has been obtained. A set of solution structures has been determined from distance and dihedral angle restraints,which provide a reasonable representation of the protein structure in solution, as evaluated by a principal component analysis of the global pairwise root-mean-square deviation (rmsd) in a large set of structures consisting of the refined and unrefined solution structures and the crystal structure. The solution structure is well defined, with a lower degree of convergence between the structures in the loop regions than in the secondary structure elements. The average pairwise rmsd between the 15 refined solution structures is 0.71 ± 0.13 A for the backbone atoms and 1.43 ± 0.14 A for all heavy atoms. The solution structure is basically the same as the crystal structure. The average rmsd between the 15 refined solution structures and the crystal structure is 0.76 A for the backbone atoms and 1.45 ± 0.09 A for all heavy atoms. There are, however, small differences probably caused by intermolecular contacts in the crystal structure

  4. Influence of refining process on the porosity of high pressure die casting alloy Al-Si

    Directory of Open Access Journals (Sweden)

    A.W. Orlowicz

    2009-04-01

    Full Text Available This study presents research results of the influence that refining and transfer of AlSi12S alloy on the porosity of high pressure diecastings.Tests were conducted under production conditions of Die-casting Foundry META-ZEL Sp z o.o. The operation of refining was conducted in a melting furnace, with the use of an FDU Mini Degasser. Decay of the refining effect was assessed by evaluating the porosity content and metallographic examination.

  5. Structure refinement of flexible proteins using dipolar couplings: Application to the protein p8MTCP1

    International Nuclear Information System (INIS)

    Demene, Helene; Ducat, Thierry; Barthe, Philippe; Delsuc, Marc-Andre; Roumestand, Christian

    2002-01-01

    The present study deals with the relevance of using mobility-averaged dipolar couplings for the structure refinement of flexible proteins. The 68-residue protein p8 MTCP1 has been chosen as model for this study. Its solution state consists mainly of three α-helices. The two N-terminal helices are strapped in a well-determined α-hairpin, whereas, due to an intrinsic mobility, the position of the third helix is less well defined in the NMR structure. To further characterize the degrees of freedom of this helix, we have measured the dipolar coupling constants in the backbone of p8 MTCP1 in a bicellar medium. We show here that including D HN dip dipolar couplings in the structure calculation protocol improves the structure of the α-hairpin but not the positioning of the third helix. This is due to the motional averaging of the dipolar couplings measured in the last helix. Performing two calculations with different force constants for the dipolar restraints highlights the inconstancy of these mobility-averaged dipolar couplings. Alternatively, prior to any structure calculations, comparing the values of the dipolar couplings measured in helix III to values back-calculated from an ideal helix demonstrates that they are atypical for a helix. This can be partly attributed to mobility effects since the inclusion of the 15 N relaxation derived order parameter allows for a better fit

  6. 1H CSA parameters by ultrafast MAS NMR: Measurement and applications to structure refinement.

    Science.gov (United States)

    Miah, Habeeba K; Cresswell, Rosalie; Iuga, Dinu; Titman, Jeremy J

    2017-10-01

    A 1 H anisotropic-isotropic chemical shift correlation experiment which employs symmetry-based recoupling sequences to reintroduce the chemical shift anisotropy in ν 1 and ultrafast MAS to resolve 1 H sites in ν 2 is described. This experiment is used to measure 1 H shift parameters for L-ascorbic acid, a compound with a relatively complex hydrogen-bonding network in the solid. The 1 H CSAs of hydrogen-bonded sites with resolved isotropic shifts can be extracted directly from the recoupled lineshapes. In combination with DFT calculations, hydrogen positions in crystal structures obtained from X-ray and neutron diffraction are refined by comparison with simulations of the full two-dimensional NMR spectrum. The improved resolution afforded by the second dimension allows even unresolved hydrogen-bonded sites 1 H to be assigned and their shift parameters to be obtained. Copyright © 2017 Elsevier Inc. All rights reserved.

  7. Structure refinement and membrane positioning of selectively labeled OmpX in phospholipid nanodiscs

    Energy Technology Data Exchange (ETDEWEB)

    Hagn, Franz, E-mail: franz.hagn@tum.de; Wagner, Gerhard, E-mail: gerhard-wagner@hms.harvard.edu [Harvard Medical School, Department of Biological Chemistry and Molecular Pharmacology (United States)

    2015-04-15

    NMR structural studies on membrane proteins are often complicated by their large size, taking into account the contribution of the membrane mimetic. Therefore, classical resonance assignment approaches often fail. The large size of phospholipid nanodiscs, a detergent-free phospholipid bilayer mimetic, prevented their use in high-resolution solution-state NMR spectroscopy so far. We recently introduced smaller nanodiscs that are suitable for NMR structure determination. However, side-chain assignments of a membrane protein in nanodiscs still remain elusive. Here, we utilized a NOE-based approach to assign (stereo-) specifically labeled Ile, Leu, Val and Ala methyl labeled and uniformly {sup 15}N-Phe and {sup 15}N-Tyr labeled OmpX and calculated a refined high-resolution structure. In addition, we were able to obtain residual dipolar couplings (RDCs) of OmpX in nanodiscs using Pf1 phage medium for the induction of weak alignment. Back-calculated NOESY spectra of the obtained NMR structures were compared to experimental NOESYs in order to validate the quality of these structures. We further used NOE information between protonated lipid head groups and side-chain methyls to determine the position of OmpX in the phospholipid bilayer. These data were verified by paramagnetic relaxation enhancement (PRE) experiments obtained with Gd{sup 3+}-modified lipids. Taken together, this study emphasizes the need for the (stereo-) specific labeling of membrane proteins in a highly deuterated background for high-resolution structure determination, particularly in large membrane mimicking systems like phospholipid nanodiscs. Structure validation by NOESY back-calculation will be helpful for the structure determination and validation of membrane proteins where NOE assignment is often difficult. The use of protein to lipid NOEs will be beneficial for the positioning of a membrane protein in the lipid bilayer without the need for preparing multiple protein samples.

  8. [A Brief Homophobia Scale in Medical Students From Two Universities: Results of A Refinement Process].

    Science.gov (United States)

    Campo-Arias, Adalberto; Herazo, Edwin; Oviedo, Heidi Celina

    The process of evaluating measurement scales is an ongoing procedure that requires revisions and adaptations according to the characteristics of the participants. The Homophobia Scale of seven items (EHF-7) has showed acceptable performance in medical students attending to two universities in Colombia. However, performance of some items was poor and could be removed, with an improvement in the psychometric findings of items retained. To review the psychometric functioning and refine the content of EHF-7 among medical students from two Colombian universities. A group of 667 students from the first to tenth semester participated in the research. Theirs ages were between 18 and 34 (mean, 20.9±2.7) years-old, and 60.6% were females. Cronbach alpha (α) and omega of McDonald (Ω) were calculated as indicators of reliability and to refine the scale, an exploratory (EFA) and confirmatory factor analysis (CFA) was performed. EHF-7 showed α=.793 and Ω=.796 and a main factor that explained 45.2% of the total variance. EFA and CFA suggested the suppression of three items. The four-item version (EHF-4) reached an α=.770 and Ω=.775, with a single factor that accounted for 59.7% of the total variance. CFA showed better indexes (χ 2 =3.622; df=1; P=.057; Root-mean-square error of approximation (RMSEA)=.063, 90% CI, .000-.130; Comparative Fit Indices (CFI)=.998; Tucker-Lewis Index (TLI)=.991). EHF-4 shows high internal consistency and a single dimension that explains more than 50% of the total variance. Further studies are needed to confirm these observations, that can be taken as preliminary. Copyright © 2016 Asociación Colombiana de Psiquiatría. Publicado por Elsevier España. All rights reserved.

  9. A refined Frequency Domain Decomposition tool for structural modal monitoring in earthquake engineering

    Science.gov (United States)

    Pioldi, Fabio; Rizzi, Egidio

    2017-07-01

    Output-only structural identification is developed by a refined Frequency Domain Decomposition ( rFDD) approach, towards assessing current modal properties of heavy-damped buildings (in terms of identification challenge), under strong ground motions. Structural responses from earthquake excitations are taken as input signals for the identification algorithm. A new dedicated computational procedure, based on coupled Chebyshev Type II bandpass filters, is outlined for the effective estimation of natural frequencies, mode shapes and modal damping ratios. The identification technique is also coupled with a Gabor Wavelet Transform, resulting in an effective and self-contained time-frequency analysis framework. Simulated response signals generated by shear-type frames (with variable structural features) are used as a necessary validation condition. In this context use is made of a complete set of seismic records taken from the FEMA P695 database, i.e. all 44 "Far-Field" (22 NS, 22 WE) earthquake signals. The modal estimates are statistically compared to their target values, proving the accuracy of the developed algorithm in providing prompt and accurate estimates of all current strong ground motion modal parameters. At this stage, such analysis tool may be employed for convenient application in the realm of Earthquake Engineering, towards potential Structural Health Monitoring and damage detection purposes.

  10. Effects of grain refinement on cast structure and tensile properties of superalloy K4169 at high pouring temperature

    Directory of Open Access Journals (Sweden)

    Zi-qi Jie

    2016-03-01

    Full Text Available In order to improve the filling ability of large complex thin wall castings, the pouring temperature should be increased, but this will result in the grain coarsening. To overcome this problem, two kinds of grain refiners of Co-Fe-Nb and Cr-Fe-Nb ternary alloys, which contain high stability compound particles, were prepared. The effects of the refiners on the as-cast structures and tensile properties of the K4169 superalloy with different casting conditions were studied by analyzing specimens 110 mm long and 20 mm in diameter. Results showed that the mixture addition of the two refiners in the melt of K4169 can reduce the columnar grain region and decrease the equiaxed grain size greatly. After refinement, the amount of Laves phase decreases and its morphology changes from island to blocky structure. The carbides in the fine grain samples are fine and dispersive. Meanwhile, the porosity in specimens is decreased due to grain refinement. As a result, the yield strength, ultimate strength and the elongation of the specimens are increased. The grain refinement mechanisms are also discussed.

  11. Crude biodiesel refining using membrane ultra-filtration process: An environmentally benign process

    Directory of Open Access Journals (Sweden)

    I.M. Atadashi

    2015-12-01

    Full Text Available Ceramic membrane separation system was developed to simultaneously remove free glycerol and soap from crude biodiesel. Crude biodiesel produced was ultra-filtered by multi-channel tubular membrane of the pore size of 0.05 μm. The effects of process parameters: transmembrane pressure (TMP, bar, temperature (°C and flow rate (L/min on the membrane system were evaluated. The process parameters were then optimized using Central Composite Design (CCD coupled with Response Surface Methodology (RSM. The best retention coefficients (%R for free glycerol and soap were 97.5% and 96.6% respectively. Further, the physical properties measured were comparable to those obtained in ASTMD6751-03 and EN14214 standards.

  12. Comparing Syntactic and Semantics Action Refinement

    NARCIS (Netherlands)

    Goltz, Ursula; Gorrieri, Roberto; Rensink, Arend

    The semantic definition of action refinement on labelled configuration structures is compared with the notion of syntactic substitution, which can be used as another notion of action refinement in a process algebraic setting. The comparison is done by studying a process algebra equipped with

  13. On Syntactic and Semantic Action Refinement

    NARCIS (Netherlands)

    Hagiya, M.; Goltz, U.; Mitchell, J.C.; Gorrieri, R.; Rensink, Arend

    1994-01-01

    The semantic definition of action refinement on labelled event structures is compared with the notion of syntactic substitution, which can be used as another notion of action refinement in a process algebraic setting. This is done by studying a process algebra equipped with the ACP sequential

  14. Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data

    DEFF Research Database (Denmark)

    Gorelik, Tatiana E; van de Streek, Jacco; Kilbinger, Andreas F M

    2012-01-01

    Ab-initio crystal structure analysis of organic materials from electron diffraction data is presented. The data were collected using the automated electron diffraction tomography (ADT) technique. The structure solution and refinement route is first validated on the basis of the known crystal stru...

  15. Process evaluation of the Teamplay parenting intervention pilot: implications for recruitment, retention and course refinement.

    Science.gov (United States)

    Jago, Russell; Sebire, Simon J; Bentley, Georgina F; Turner, Katrina M; Goodred, Joanna K; Fox, Kenneth R; Stewart-Brown, Sarah; Lucas, Patricia J

    2013-12-01

    Parenting programs could provide effective routes to increasing children's physical activity and reducing screen-viewing. Many studies have reported difficulties in recruiting and retaining families in group parenting interventions. This paper uses qualitative data from the Teamplay feasibility trial to examine parents' views on recruitment, attendance and course refinement. Semi-structured interviews were conducted with 16 intervention and 10 control group parents of 6-8 year old children. Topics discussed with the intervention group included parents' views on the recruitment, structure, content and delivery of the course. Topics discussed with the control group included recruitment and randomization. Interviews were digitally recorded, transcribed and thematically analyzed. Many parents in both the intervention and control group reported that they joined the study because they had been thinking about ways to improve their parenting skills, getting ideas on how to change behavior, or had been actively looking for a parenting course but with little success in enrolling on one. Both intervention and control group parents reported that the initial promotional materials and indicative course topics resonated with their experiences and represented a possible solution to parenting challenges. Participants reported that the course leaders played an important role in helping them to feel comfortable during the first session, engaging anxious parents and putting parents at ease. The most commonly reported reason for parents returning to the course after an absence was because they wanted to learn new information. The majority of parents reported that they formed good relationships with the other parents in the group. An empathetic interaction style in which leaders accommodated parent's busy lives appeared to impact positively on course attendance. The data presented indicate that a face-to-face recruitment campaign which built trust and emphasized how the program was

  16. As-cast structure refinement of Ti-46Al alloy by hafnium and boron additions

    Directory of Open Access Journals (Sweden)

    Zhang Li

    2009-05-01

    Full Text Available The infl uence of Hf and B on the solidifi cation structure of cast Ti-46Al alloys was investigated. The results show that the coupling effect of Hf and B changes the solidifi cation structure morphology and strongly refi nes the grain size. When the Hf+B contents were increased from 0 + 0.0 to 3 + 0.2, 5 + 0.6 and 7 + 1.0 (in at. %, the solidification structure morphology changed from coarse columnar dendrite to fine columnar dendrite, then to equiaxed dendrite, and further to fi ne near granular grain whilst the average grain size decreased to 20 μm. It is concluded that the columnar dendrite refinement is due to the effect of Hf and B on the decrease of Al diffusion coeffi cient in the melt. The fi ne near granular grain formation is attributed to the combined constitutional supercooling formed by Al and B segregation that is strengthened by Hf and B additions at the solid/liquid interface during solidifi cation, and the TiB2 precipitates acting as heterogeneous nuclei

  17. Prediction of proton chemical shifts in RNA - Their use in structure refinement and validation

    International Nuclear Information System (INIS)

    Cromsigt, Jenny A.M.T.C.; Hilbers, Cees W.; Wijmenga, Sybren S.

    2001-01-01

    An analysis is presented of experimental versus calculated chemical shifts of the non-exchangeable protons for 28 RNA structures deposited in the Protein Data Bank, covering a wide range of structural building blocks. We have used existing models for ring-current and magnetic-anisotropy contributions to calculate the proton chemical shifts from the structures. Two different parameter sets were tried: (i) parameters derived by Ribas-Prado and Giessner-Prettre (GP set) [(1981) J. Mol. Struct.,76, 81-92.]; (ii) parameters derived by Case [(1995) J. Biomol. NMR, 6, 341-346]. Both sets lead to similar results. The detailed analysis was carried using the GP set. The root-mean-square-deviation between the predicted and observed chemical shifts of the complete database is 0.16 ppm with a Pearson correlation coefficient of 0.79. For protons in the usually well-defined A-helix environment these numbers are, 0.08 ppm and 0.96, respectively. As a result of this good correspondence, a reliable analysis could be made of the structural dependencies of the 1 H chemical shifts revealing their physical origin. For example, a down-field shift of either H2' or H3' or both indicates a high-syn/syn χ-angle. In an A-helix it is essentially the 5'-neighbor that affects the chemical shifts of H5, H6 and H8 protons. The H5, H6 and H8 resonances can therefore be assigned in an A-helix on the basis of their observed chemical shifts. In general, the chemical shifts were found to be quite sensitive to structural changes. We therefore propose that a comparison between calculated and observed 1 H chemical shifts is a good tool for validation and refinement of structures derived from NOEs and J-couplings

  18. Value added product recovery from sludge generated during gum arabic refining process by vermicomposting.

    Science.gov (United States)

    Das, Veena; Satyanarayan, Sanjeev; Satyanarayan, Shanta

    2016-09-01

    Gum arabic is multifunctional and used in food products, pharmaceutical, confectionery, cosmetic, printing and textile industry. Gum arabic has an excellent market and its production is being increased to meet the market demand. In the process, huge quantity of solid waste is generated during its refining process. An attempt has been made to vermicompost this organic waste using Eudrilus eugeniae. This research work is first of its kind. Literature on this substrate has not been reported anywhere else for vermicomposting. Results were excellent with volatile solid reduction of 51.34 %; C/N ratio reduced to 16.31 % indicating efficient loss of carbon as carbon dioxide during vermicomposting period. Manurial value, i.e. nitrogen, phosphorus and potassium content in the range, required for the plants also increased. Porosity of 67.74 % and water holding capacity of 65.75 % were observed. The maturity of the vermicompost was evaluated through scanning electron microscopy wherein the complete conversion of large raw material particles into finer particles forming a uniform matrix with more surface area was observed indicating its efficient conversion. Microbial quality of vermicompost was also studied. The final vermicompost is free of fungal cells and pathogenic bacteria.

  19. Structural improvement of unliganded simian immunodeficiency virus gp120 core by normal-mode-based X-ray crystallographic refinement

    International Nuclear Information System (INIS)

    Chen, Xiaorui; Lu, Mingyang; Poon, Billy K.; Wang, Qinghua; Ma, Jianpeng

    2009-01-01

    The structural model of the unliganded and fully glycosylated simian immunodeficiency virus gp120 core determined to 4.0 Å resolution was substantially improved using a recently developed normal-mode-based anisotropic B-factor refinement method. The envelope protein gp120/gp41 of simian and human immunodeficiency viruses plays a critical role in viral entry into host cells. However, the extraordinarily high structural flexibility and heavy glycosylation of the protein have presented enormous difficulties in the pursuit of high-resolution structural investigation of some of its conformational states. An unliganded and fully glycosylated gp120 core structure was recently determined to 4.0 Å resolution. The rather low data-to-parameter ratio limited refinement efforts in the original structure determination. In this work, refinement of this gp120 core structure was carried out using a normal-mode-based refinement method that has been shown in previous studies to be effective in improving models of a supramolecular complex at 3.42 Å resolution and of a membrane protein at 3.2 Å resolution. By using only the first four nonzero lowest-frequency normal modes to construct the anisotropic thermal parameters, combined with manual adjustments and standard positional refinement using REFMAC5, the structural model of the gp120 core was significantly improved in many aspects, including substantial decreases in R factors, better fitting of several flexible regions in electron-density maps, the addition of five new sugar rings at four glycan chains and an excellent correlation of the B-factor distribution with known structural flexibility. These results further underscore the effectiveness of this normal-mode-based method in improving models of protein and nonprotein components in low-resolution X-ray structures

  20. Structure refinement of Ag-free heyrovskýite from Vulcano (Aeolian Islands, Italy)

    DEFF Research Database (Denmark)

    Pinto, Daniella; Balic Zunic, Tonci; Garavelli, Anna

    2011-01-01

    The first single-crystal structure refinement of Ag- and Cu-free heyrovskýite was performed in this study. Crystals investigated were sampled from the high-temperature fumaroles of La Fossa crater of Vulcano, Aeolian Islands, Italy. Electron microprobe analyses gave the average chemical formula (Pb...... with Fo > 4s(Fo). In Ag-free heyrovskýite from Vulcano, as well as in the synthetic Pb6Bi2S9, the trigonal prismatic coordinated position Me1, as well as the octahedrally coordinated position Me3 are occupied only by Pb. Me2, also octahedrally coordinated, is dominated by Pb, whereas the octahedra...... the ideal composition, Pb6Bi2S9. Selenium is preferentially ordered at the fivefold-coordinated anionic sites. Taking into account vacancies, as well as Se for S substitutions the structural formula of Ag-free heyrovskýite from Vulcano is Pb5.82Bi2.12¿0.06S8.70Se0.30. Comparison with the Ag...

  1. NMR structural refinement of an extrahelical adenosine tridecamer d(CGCAGAATTCGCG)2 via a hybrid relaxation matrix procedure

    International Nuclear Information System (INIS)

    Nikonowicz, E.P.; Meadows, R.P.; Gorenstein, D.G.

    1990-01-01

    Until very recently interproton distances from NOESY experiments have been derived solely from the two-spin approximation method. Unfortunately, even at short mixing times, there is a significant error in many of these distances. A complete relaxation matrix approach employing a matrix eigenvalue/eigenvector solution to the Bloch equations avoids the approximation of the two-spin method. The authors calculated the structure of an extrahelical adenosine tridecamer oligodeoxyribonucleotide duplex, d-(CGCAGAATTCGCG) 2 , by an iterative refinement approach using a hybrid relaxation matrix method combined with restrained molecular dynamics calculations. Distances from the 2D NOESY spectra have been calculated from the relaxation rate matrix which has been evaluated from a hybrid NOESY volume matrix comprising elements from the experiment and those calculated from an initial structure. The hybrid matrix derived distances have then been used in a restrained molecular dynamics procedure to obtain a new structure that better approximates the NOESY spectra. The resulting partially refined structure is then used to calculate an improved theoretical NOESY volume matrix which is once again merged with the experimental matrix until refinement is complete. Although the crystal structure of the tridecamer clearly shows the extrahelical adenosine looped out way from the duplex, the NOESY distance restrained hybrid matrix/molecular dynamics structural refinement establishes that the extrahelical adenosine stacks into the duplex

  2. Synthesis of Titania-supported Copper Nanoparticles via Refined Alkoxide Sol-gel Process

    International Nuclear Information System (INIS)

    Wu, Jeffrey C.S.; Tseng, I.-Hsiang; Chang, W.-C.

    2001-01-01

    Nanoparticles of titania and copper-loaded titania were synthesized by a refined sol-gel method using titanium butoxide. Unlike the conventional sol-gel procedure of adding water directly, the esterification of anhydrous butanol and glacial acetic acid provided the hydrolyzing water. In addition, acetic acid also served as a chelating ligand to stabilize the hydrolysis-condensation process and minimize the agglomeration of titania. Following the hydrolysis, Cu/TiO 2 was prepared by adding copper chloride to titania sol. The sol was dried, then calcined at 500 deg. C to remove organics and transformed to anatase titania which was verified by XRD. Cu/TiO 2 was further hydrogen-reduced at 300 deg. C. The recovery of Ti was exceeded by an average of 95% from titanium butoxide. TEM micrographs show that the Cu/TiO 2 particles are near uniform. The average crystallite sizes are 17-20 nm estimated from the peak broadening of XRD spectra. The bandgaps of TiO 2 and reduced Cu/TiO 2 range from 2.70 to 3.15 eV estimated from the diffusive reflective UV-Vis spectra. XPS analysis shows that Cu 2p 3/2 is 933.4 eV indicating primary Cu 2 O form on the TiO 2 supports. The binding energy of Ti does not exhibit chemical shift suggesting negligible interaction of Cu cluster and TiO 2 support

  3. Synthesis of Titania-supported Copper Nanoparticles via Refined Alkoxide Sol-gel Process

    Science.gov (United States)

    Wu, Jeffrey C. S.; Tseng, I.-Hsiang; Chang, Wan-Chen

    2001-06-01

    Nanoparticles of titania and copper-loaded titania were synthesized by a refined sol-gel method using titanium butoxide. Unlike the conventional sol-gel procedure of adding water directly, the esterification of anhydrous butanol and glacial acetic acid provided the hydrolyzing water. In addition, acetic acid also served as a chelating ligand to stabilize the hydrolysis-condensation process and minimize the agglomeration of titania. Following the hydrolysis, Cu/TiO2 was prepared by adding copper chloride to titania sol. The sol was dried, then calcined at 500°C to remove organics and transformed to anatase titania which was verified by XRD. Cu/TiO2 was further hydrogen-reduced at 300°C. The recovery of Ti was exceeded by an average of 95% from titanium butoxide. TEM micrographs show that the Cu/TiO2 particles are near uniform. The average crystallite sizes are 17-20 nm estimated from the peak broadening of XRD spectra. The bandgaps of TiO2 and reduced Cu/TiO2 range from 2.70 to 3.15 eV estimated from the diffusive reflective UV-Vis spectra. XPS analysis shows that Cu 2p3/2 is 933.4 eV indicating primary Cu2O form on the TiO2 supports. The binding energy of Ti does not exhibit chemical shift suggesting negligible interaction of Cu cluster and TiO2 support.

  4. Refining an asynchronous telerehabilitation platform for speech-language pathology: Engaging end-users in the process

    Directory of Open Access Journals (Sweden)

    Annie Jane Hill

    2016-12-01

    Full Text Available Asynchronous telerehabilitation in which computer-based interventions are remotely monitored and adapted offline is an emerging service delivery model in the rehabilitation of communication disorders. The asynchronous nature of this model may hold a benefit over its synchronous counterpart by eliminating scheduling issues and thus improving efficiency in a healthcare landscape of constrained resource allocation. The design of asynchronous telerehabilitation platforms should therefore ensure efficiency and flexibility. The authors have been engaged in a program of research to develop and evaluate an asynchronous telerehabilitation platform for use in speech-language pathology. eSALT is a novel asynchronous telerehabilitation platform in which clinicians design and individualize therapy tasks for upload to a client’s mobile device. An inbuilt telerehabilitation module allows for remote monitoring and updating of tasks. This paper introduces eSALT and reports outcomes from an usability study that considered the needs of two end-user groups, people with aphasia and clinicians, in the on-going refinement of eSALT. In the study participants with aphasia were paired with clinicians who used eSALT to design and customize therapy tasks. After training on the mobile device the participants engaged in therapy at home for a period of three weeks, while clinicians remotely monitored and updated tasks. Following the home trial, participants and clinicians engaged in semi-structured interviews and completed surveys on the usability of eSALT and their satisfaction with the platform. Content analysis of data involving five participants and three clinicians revealed a number of usability themes including ease of use, user support, satisfaction, limitations and potential improvements. These findings were translated into a number of refinements of the eSALT platform including the development of a client interface for use on the Apple iPad®, greater variety in

  5. Latest Developments in Data Analysis and Structure Determination and Refinement: Software for Chemical Crystallography

    International Nuclear Information System (INIS)

    Dix, I.; Adam, M.; Jacob, H. F.; Roter, A.

    2003-01-01

    The introduction of a two-dimensional CCD X-ray detector nearly 10 years ago by Bruker started a revolution in chemical crystallography. Since then, crystallographers can accomplish a complete data collection even of small and poorly scattering crystals in a few hours instead of days. The launch of the kappa geometry by Nonius a few years ago beforehand equally revolutionized the field of single crystal diffractometry. Currently Bruker Nonius has far more than 500 CCD systems installed. The latest development of Bruker Nonius, the X8 APEX, is the powerful combination of both: the APEX CCD detector and the unique Kappa four-circle goniometer. The APEX 4K CCD detector provides the utmost sensitivity, while the Kappa four-circle goniometer offers a very open geometry, granting all the flexibility to align any crystallographic axis. This provides a more efficient data collection for axial photographs to investigate e.g. diffuse scattering or incommensurate structures. Even the crystal-detector distance is computer-controlled for precise and superior data collection. The X8 APEX software suite gives a whole new look to the CCD users interface. It not only has improved data collection abilities, but also guides the chemist or mineralogist through gathering the raw crystal data to producing the final crystal structure. It provides context-dependent menus, which are well-known from business software packages such as Outlook. The tools for unit cell determination, views into reciprocal space, optimisation of the data collection strategy, data integration, scaling and correcting (SADABS) as well as tools for structure solving and refining (SHELXTL package) will be presented. Low temperature work has become an essential tool for challenging samples. The Bruker Nonius Kryo-Flex cryogenic device makes chemical crystallography at low temperatures a routine method in your laboratory. Of course, the Kryo-Flex is fully controlled by the new graphical user interface of the X8 APEX

  6. The Analysis of the Chloride and Fluoride Influences on the Reducer Refinement Processes (Carbo-N-Ox Aluminum Alloys

    Directory of Open Access Journals (Sweden)

    Bydałek A. W.

    2013-09-01

    Full Text Available Slag refining slag with west materials was analysed used the DTA methods. In the paper a method of determining the reduction capability, with the Carbo-N-Ox method, of slag solutions was used. Some relations between the stimulators in the environment - slag - metal system allow to initiate mass exchange reactions in the process of slag refining.The presented in work course of behaviour permits on choice of basic composition of slaglite, the of necessary components stimulating quantities, as well as on accomplishment of opinion of ability refinement. The worked out programme Slag-Prop, after introduction of data with experiment, it allows on next corrections in composition of proposed mixtures also, should be put on properly elaborated factors of multistage reaction with essential usage of suitable stimulators.

  7. High-resolution structure of the M14-type cytosolic carboxypeptidase from Burkholderia cenocepacia refined exploiting PDB-REDO strategies

    Energy Technology Data Exchange (ETDEWEB)

    Rimsa, Vadim; Eadsforth, Thomas C. [University of Dundee, Dundee DD1 5EH, Scotland (United Kingdom); Joosten, Robbie P. [Netherlands Cancer Institute, Plesmanlaan 121, 1066 CX Amsterdam (Netherlands); Hunter, William N., E-mail: w.n.hunter@dundee.ac.uk [University of Dundee, Dundee DD1 5EH, Scotland (United Kingdom)

    2014-02-01

    The structure of a bacterial M14-family carboxypeptidase determined exploiting microfocus synchrotron radiation and highly automated refinement protocols reveals its potential to act as a polyglutamylase. A potential cytosolic metallocarboxypeptidase from Burkholderia cenocepacia has been crystallized and a synchrotron-radiation microfocus beamline allowed the acquisition of diffraction data to 1.9 Å resolution. The asymmetric unit comprises a tetramer containing over 1500 amino acids, and the high-throughput automated protocols embedded in PDB-REDO were coupled with model–map inspections in refinement. This approach has highlighted the value of such protocols for efficient analyses. The subunit is constructed from two domains. The N-terminal domain has previously only been observed in cytosolic carboxypeptidase (CCP) proteins. The C-terminal domain, which carries the Zn{sup 2+}-containing active site, serves to classify this protein as a member of the M14D subfamily of carboxypeptidases. Although eukaryotic CCPs possess deglutamylase activity and are implicated in processing modified tubulin, the function and substrates of the bacterial family members remain unknown. The B. cenocepacia protein did not display deglutamylase activity towards a furylacryloyl glutamate derivative, a potential substrate. Residues previously shown to coordinate the divalent cation and that contribute to peptide-bond cleavage in related enzymes such as bovine carboxypeptidase are conserved. The location of a conserved basic patch in the active site adjacent to the catalytic Zn{sup 2+}, where an acetate ion is identified, suggests recognition of the carboxy-terminus in a similar fashion to other carboxypeptidases. However, there are significant differences that indicate the recognition of substrates with different properties. Of note is the presence of a lysine in the S1′ recognition subsite that suggests specificity towards an acidic substrate.

  8. High-resolution structure of the M14-type cytosolic carboxypeptidase from Burkholderia cenocepacia refined exploiting PDB-REDO strategies

    International Nuclear Information System (INIS)

    Rimsa, Vadim; Eadsforth, Thomas C.; Joosten, Robbie P.; Hunter, William N.

    2014-01-01

    The structure of a bacterial M14-family carboxypeptidase determined exploiting microfocus synchrotron radiation and highly automated refinement protocols reveals its potential to act as a polyglutamylase. A potential cytosolic metallocarboxypeptidase from Burkholderia cenocepacia has been crystallized and a synchrotron-radiation microfocus beamline allowed the acquisition of diffraction data to 1.9 Å resolution. The asymmetric unit comprises a tetramer containing over 1500 amino acids, and the high-throughput automated protocols embedded in PDB-REDO were coupled with model–map inspections in refinement. This approach has highlighted the value of such protocols for efficient analyses. The subunit is constructed from two domains. The N-terminal domain has previously only been observed in cytosolic carboxypeptidase (CCP) proteins. The C-terminal domain, which carries the Zn 2+ -containing active site, serves to classify this protein as a member of the M14D subfamily of carboxypeptidases. Although eukaryotic CCPs possess deglutamylase activity and are implicated in processing modified tubulin, the function and substrates of the bacterial family members remain unknown. The B. cenocepacia protein did not display deglutamylase activity towards a furylacryloyl glutamate derivative, a potential substrate. Residues previously shown to coordinate the divalent cation and that contribute to peptide-bond cleavage in related enzymes such as bovine carboxypeptidase are conserved. The location of a conserved basic patch in the active site adjacent to the catalytic Zn 2+ , where an acetate ion is identified, suggests recognition of the carboxy-terminus in a similar fashion to other carboxypeptidases. However, there are significant differences that indicate the recognition of substrates with different properties. Of note is the presence of a lysine in the S1′ recognition subsite that suggests specificity towards an acidic substrate

  9. Determination of Cation Distributions in Mineral Structures by use of the Rietveld Full-Profile Refinement Technique

    International Nuclear Information System (INIS)

    Nord, A.G.

    1986-01-01

    Use of the Rietveld full-profile refinement technique with X-ray or neutron powder diffraction data for the determination of divalent-metal cation distributions in three mineral structure types (farringtonite, grafonite, sarcopside) is demonstrated. The accuracy of the conventional cation distribution coefficient Ksub(D) is about 5-10 percent with 24-46 parameters to be refined, and the averaged metal-oxygen distances are reliable and well correlated to the observed cation distribution pattern. In particular the usefulness of the Rietveld technique in combination with Moessbauer spectroscopy is stressed. Some concluding remarks are also given

  10. Synthesis of Titania-supported Copper Nanoparticles via Refined Alkoxide Sol-gel Process

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Jeffrey C.S., E-mail: Cswu@ccms.ntu.edu.tw; Tseng, I.-Hsiang; Chang, W.-C. [National Taiwan University, Department of Chemical Engineering (China)

    2001-06-15

    Nanoparticles of titania and copper-loaded titania were synthesized by a refined sol-gel method using titanium butoxide. Unlike the conventional sol-gel procedure of adding water directly, the esterification of anhydrous butanol and glacial acetic acid provided the hydrolyzing water. In addition, acetic acid also served as a chelating ligand to stabilize the hydrolysis-condensation process and minimize the agglomeration of titania. Following the hydrolysis, Cu/TiO{sub 2} was prepared by adding copper chloride to titania sol. The sol was dried, then calcined at 500 deg. C to remove organics and transformed to anatase titania which was verified by XRD. Cu/TiO{sub 2} was further hydrogen-reduced at 300 deg. C. The recovery of Ti was exceeded by an average of 95% from titanium butoxide. TEM micrographs show that the Cu/TiO{sub 2} particles are near uniform. The average crystallite sizes are 17-20 nm estimated from the peak broadening of XRD spectra. The bandgaps of TiO{sub 2} and reduced Cu/TiO{sub 2} range from 2.70 to 3.15 eV estimated from the diffusive reflective UV-Vis spectra. XPS analysis shows that Cu 2p{sub 3/2} is 933.4 eV indicating primary Cu{sub 2}O form on the TiO{sub 2} supports. The binding energy of Ti does not exhibit chemical shift suggesting negligible interaction of Cu cluster and TiO{sub 2} support.

  11. Numerical modelling of surface waves generated by low frequency electromagnetic field for silicon refinement process

    Science.gov (United States)

    Geža, V.; Venčels, J.; Zāģeris, Ģ.; Pavlovs, S.

    2018-05-01

    One of the most perspective methods to produce SoG-Si is refinement via metallurgical route. The most critical part of this route is refinement from boron and phosphorus, therefore, approach under development will address this problem. An approach of creating surface waves on silicon melt’s surface is proposed in order to enlarge its area and accelerate removal of boron via chemical reactions and evaporation of phosphorus. A two dimensional numerical model is created which include coupling of electromagnetic and fluid dynamic simulations with free surface dynamics. First results show behaviour similar to experimental results from literature.

  12. NOMAD-Ref: visualization, deformation and refinement of macromolecular structures based on all-atom normal mode analysis.

    Science.gov (United States)

    Lindahl, Erik; Azuara, Cyril; Koehl, Patrice; Delarue, Marc

    2006-07-01

    Normal mode analysis (NMA) is an efficient way to study collective motions in biomolecules that bypasses the computational costs and many limitations associated with full dynamics simulations. The NOMAD-Ref web server presented here provides tools for online calculation of the normal modes of large molecules (up to 100,000 atoms) maintaining a full all-atom representation of their structures, as well as access to a number of programs that utilize these collective motions for deformation and refinement of biomolecular structures. Applications include the generation of sets of decoys with correct stereochemistry but arbitrary large amplitude movements, the quantification of the overlap between alternative conformations of a molecule, refinement of structures against experimental data, such as X-ray diffraction structure factors or Cryo-EM maps and optimization of docked complexes by modeling receptor/ligand flexibility through normal mode motions. The server can be accessed at the URL http://lorentz.immstr.pasteur.fr/nomad-ref.php.

  13. Physical refining of edible oils using nitrogen as stripping gas. Process optimization

    Directory of Open Access Journals (Sweden)

    Graciani Constante, E.

    1994-06-01

    Full Text Available The use of nitrogen as a stripping gas in physical refining of edible oils represents a technological improvement with potential advantages such as the possibilities of recovering high quality deodorized distillates and eliminating pollution.
    The objectives of the present paper are to study, evaluate and optimize, as far as possible, independent variables involved in the process (nitrogen flow, operating temperature and the height of the oil layer inside the deodorizer in reference to the quality of the obtained oils as well as the manufacturing requirements.
    All the experiments were carried out with sunflower oil in a discontinuous deodorizer with a 200 Kg capacity. A 4x4 latin square experimental design was used, consisting of three factors, each of which had four different levels.
    The results led to the establishment of charts that allow to determine the most suitable conditions in which to carry out the processing in accord with the desired quality of the finished oil and the functional objectives of the factory. These charts are presented in the paper. The results were checked by another set of experiments.

    La utilización de nitrógeno como gas de arrastre en la refinación física de aceites comestibles representa un avance tecnológico con ventajas potenciales, como la posibilidad tanto de recoger destilados de desodorización de alta calidad como de eliminar polución.
    Los objetivos del presente trabajo son estudiar, evaluar y optimizar, tanto como sea posible, las variables que intervienen en el proceso (flujo de nitrógeno, temperatura de operación y altura de la capa de aceite en el desodorizador en función de la calidad de los aceites obtenidos así como de los requerimientos de producción.
    Los ensayos se han realizado con aceite de girasol en un desodorizador discontinuo de 200 kg de capacidad. Se ha utilizado un diseño de experimento en cuadrado latino de 4x4, constituido por tres

  14. Processing and refinement of steel microstructure images for assisting in computerized heat treatment of plain carbon steel

    Science.gov (United States)

    Gupta, Shubhank; Panda, Aditi; Naskar, Ruchira; Mishra, Dinesh Kumar; Pal, Snehanshu

    2017-11-01

    Steels are alloys of iron and carbon, widely used in construction and other applications. The evolution of steel microstructure through various heat treatment processes is an important factor in controlling properties and performance of steel. Extensive experimentations have been performed to enhance the properties of steel by customizing heat treatment processes. However, experimental analyses are always associated with high resource requirements in terms of cost and time. As an alternative solution, we propose an image processing-based technique for refinement of raw plain carbon steel microstructure images, into a digital form, usable in experiments related to heat treatment processes of steel in diverse applications. The proposed work follows the conventional steps practiced by materials engineers in manual refinement of steel images; and it appropriately utilizes basic image processing techniques (including filtering, segmentation, opening, and clustering) to automate the whole process. The proposed refinement of steel microstructure images is aimed to enable computer-aided simulations of heat treatment of plain carbon steel, in a timely and cost-efficient manner; hence it is beneficial for the materials and metallurgy industry. Our experimental results prove the efficiency and effectiveness of the proposed technique.

  15. Magnesium substitution in carbonated hydroxyapatite: Structural and microstructural characterization by Rietveld's refinement

    Energy Technology Data Exchange (ETDEWEB)

    Lala, S. [Materials Science Division, Department of Physics, The University of Burdwan, Golapbag, Burdwan 713104, West Bengal (India); Ghosh, M.; Das, P.K. [Department of Biological Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032 (India); Das, D. [UGC-DAE Consortium for Scientific Research, Kolkata 700098 (India); Kar, T. [Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India); Pradhan, S.K., E-mail: skpradhan@phys.buruniv.ac.in [Materials Science Division, Department of Physics, The University of Burdwan, Golapbag, Burdwan 713104, West Bengal (India)

    2016-02-15

    Four stoichiometric compositions of nanocrystalline Mg doped carbonated hydroxyapatite (cHAp) powders are synthesized by mechanical alloying (ball milling) the powder mixtures of CaCO{sub 3}, CaHPO{sub 4}.2H{sub 2}O and MgO in open air at room temperature. FTIR analysis confirms the A-type carbonation in all milled HAp powder samples (A-cHAp). Microstructure characterization in terms of lattice imperfections and phase quantification of ball milled samples are made by analyzing XRD patterns employing Rietveld's structure refinement method. Transmission electron microscopy (TEM) study of 15 mol % Mg doped A-cHAp sample reveals microstructure similar to that obtained from XRD pattern analysis. Cumulative effect of Mg substitution and mechanical alloying results in amorphization of a major part of crystalline A-cHAp, analogous to native bone mineral. Rietveld analysis reveals that the Ca2 vacancy site is energetically more favorable for occupation of Mg substitution. MTT [3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide] assay test reveals sufficiently high percentage cell viability confirming the cytocompatibility of the sample. - Graphical abstract: Mg substitution for Ca2 site. - Highlights: • Single phase Mg doped A-cHAp synthesized by mechanical alloying (MA). • FTIR analysis confirms A-type carbonation in HAp. • Amorphization of a part of crystalline A-cHAp due to MA and Mg insertion. • Mg{sup 2+} ions substitute the Ca2 vacancy site. • High cell viability under MTT assay.

  16. Beyond Texas City: the state of process safety in the unionized U.S. oil refining industry.

    Science.gov (United States)

    McQuiston, Thomas H; Lippin, Tobi Mae; Bradley-Bull, Kristin; Anderson, Joseph; Beach, Josie; Beevers, Gary; Frederick, Randy J; Frederick, James; Greene, Tammy; Hoffman, Thomas; Lefton, James; Nibarger, Kim; Renner, Paul; Ricks, Brian; Seymour, Thomas; Taylor, Ren; Wright, Mike

    2009-01-01

    The March 2005 British Petroleum (BP) Texas City Refinery disaster provided a stimulus to examine the state of process safety in the U.S. refining industry. Participatory action researchers conducted a nation-wide mail-back survey of United Steelworkers local unions and collected data from 51 unionized refineries. The study examined the prevalence of highly hazardous conditions key to the Texas City disaster, refinery actions to address those conditions, emergency preparedness and response, process safety systems, and worker training. Findings indicate that the key highly hazardous conditions were pervasive and often resulted in incidents or near-misses. Respondents reported worker training was insufficient and less than a third characterized their refineries as very prepared to respond safely to a hazardous materials emergency. The authors conclude that the potential for future disasters plagues the refining industry. In response, they call for effective proactive OSHA regulation and outline ten urgent and critical actions to improve refinery process safety.

  17. Atomistic structural ensemble refinement reveals non-native structure stabilizes a sub-millisecond folding intermediate of CheY

    International Nuclear Information System (INIS)

    Shi, Jade; Schwantes, Christian; Bilsel, Osman

    2017-01-01

    The dynamics of globular proteins can be described in terms of transitions between a folded native state and less-populated intermediates, or excited states, which can play critical roles in both protein folding and function. Excited states are by definition transient species, and therefore are difficult to characterize using current experimental techniques. We report an atomistic model of the excited state ensemble of a stabilized mutant of an extensively studied flavodoxin fold protein CheY. We employed a hybrid simulation and experimental approach in which an aggregate 42 milliseconds of all-atom molecular dynamics were used as an informative prior for the structure of the excited state ensemble. The resulting prior was then refined against small-angle X-ray scattering (SAXS) data employing an established method (EROS). The most striking feature of the resulting excited state ensemble was an unstructured N-terminus stabilized by non-native contacts in a conformation that is topologically simpler than the native state. We then predict incisive single molecule FRET experiments, using these results, as a means of model validation. Our study demonstrates the paradigm of uniting simulation and experiment in a statistical model to study the structure of protein excited states and rationally design validating experiments.

  18. Vibration-based health monitoring and model refinement of civil engineering structures

    Energy Technology Data Exchange (ETDEWEB)

    Farrar, C.R.; Doebling, S.W.

    1997-10-01

    Damage or fault detection, as determined by changes in the dynamic properties of structures, is a subject that has received considerable attention in the technical literature beginning approximately 30 years ago. The basic idea is that changes in the structure`s properties, primarily stiffness, will alter the dynamic properties of the structure such as resonant frequencies and mode shapes, and properties derived from these quantities such as modal-based flexibility. Recently, this technology has been investigated for applications to health monitoring of large civil engineering structures. This presentation will discuss such a study undertaken by engineers from New Mexico Sate University, Sandia National Laboratory and Los Alamos National Laboratory. Experimental modal analyses were performed in an undamaged interstate highway bridge and immediately after four successively more severe damage cases were inflicted in the main girder of the structure. Results of these tests provide insight into the abilities of modal-based damage ID methods to identify damage and the current limitations of this technology. Closely related topics that will be discussed are the use of modal properties to validate computer models of the structure, the use of these computer models in the damage detection process, and the general lack of experimental investigation of large civil engineering structures.

  19. Study of mechanism on microstructure refinement during compact strip production process

    International Nuclear Information System (INIS)

    Yu Hao; Kang Yonglin; Wang Kelu; Fu Jie; Wang Zhongbing; Liu Delu

    2003-01-01

    In this study, microstructures of 1.9 mm hot strip steel produced by compact strip production (CSP) are investigated by using optical metallograph observation and electron back-scattered diffraction (EBSD) data to deduce the status of hot rolled austenite before phase transformation, because the evolution of hot rolled austenite is important to provide information for the microstructure refinement. The experimental results show that the finishing hot rolled microstructure is a mixture of recrystallized and deformed austenite, and the percentage of recrystallized austenite is greater than that of the deformed austenite. At last, microstructure evolution of austenite is modeled based on chemical compositions and techniques of producing 1.9 mm hot strip. The simulation results agree well with experimental data. Analysis shows that microstructure refinement, recrystallization and supercooling rate are the primary causes to fine microstructure

  20. Solution structure of tRNA{sup Val} from refinement of homology model against residual dipolar coupling and SAXS data

    Energy Technology Data Exchange (ETDEWEB)

    Grishaev, Alexander, E-mail: AlexanderG@intra.niddk.nih.gov; Ying, Jinfa [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Canny, Marella D.; Pardi, Arthur [University of Colorado, Boulder, Department of Chemistry and Biochemistry, 215 UCB (United States)], E-mail: Arthur.Pardi@Colorado.edu; Bax, Ad [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)], E-mail: bax@nih.gov

    2008-10-15

    A procedure is presented for refinement of a homology model of E. coli tRNA{sup Val}, originally based on the X-ray structure of yeast tRNA{sup Phe}, using experimental residual dipolar coupling (RDC) and small angle X-ray scattering (SAXS) data. A spherical sampling algorithm is described for refinement against SAXS data that does not require a globbic approximation, which is particularly important for nucleic acids where such approximations are less appropriate. Substantially higher speed of the algorithm also makes its application favorable for proteins. In addition to the SAXS data, the structure refinement employed a sparse set of NMR data consisting of 24 imino N-H{sup N} RDCs measured with Pf1 phage alignment, and 20 imino N-H{sup N} RDCs obtained from magnetic field dependent alignment of tRNA{sup Val}. The refinement strategy aims to largely retain the local geometry of the 58% identical tRNA{sup Phe} by ensuring that the atomic coordinates for short, overlapping segments of the ribose-phosphate backbone and the conserved base pairs remain close to those of the starting model. Local coordinate restraints are enforced using the non-crystallographic symmetry (NCS) term in the XPLOR-NIH or CNS software package, while still permitting modest movements of adjacent segments. The RDCs mainly drive the relative orientation of the helical arms, whereas the SAXS restraints ensure an overall molecular shape compatible with experimental scattering data. The resulting structure exhibits good cross-validation statistics (jack-knifed Q{sub free} = 14% for the Pf1 RDCs, compared to 25% for the starting model) and exhibits a larger angle between the two helical arms than observed in the X-ray structure of tRNA{sup Phe}, in agreement with previous NMR-based tRNA{sup Val} models.

  1. Grain refinement by cold deformation and recrystallization of bainite and acicular ferrite structures of C-Mn steels

    International Nuclear Information System (INIS)

    Hossein Nedjad, S.; Zahedi Moghaddam, Y.; Mamdouh Vazirabadi, A.; Shirazi, H.; Nili Ahmadabadi, M.

    2011-01-01

    Research highlights: → Bainite showed weak property improvement after rolling and annealing. → Additions of titanium and titanium oxide stimulated acicular ferrite. → Acicular ferrite obtained by nanoparticles exhibited very high strength. → Rolling and annealing of acicular ferrite gave substantial property improvement. - Abstract: The propensity of bainite and acicular ferrite structures of experimental C-Mn steels for enhanced grain refinement by combining phase transformation and plastic deformation has been investigated. Formation of acicular ferrite structures were stimulated with a small amount of titanium and titanium oxide nanoparticles added into the molten steels of high Mn concentrations. Isothermal transformations into the bainite and acicular ferrite structures were performed for 1.8 ks at 823 K after preliminary austenitization for 1.8 ks at 1523 K. Cold rolling for 50% thickness reduction was conducted on the isothermally transformed structures. Subsequent annealing of the deformed structures was conducted for 3.6 ks at 773, 873 and 973 K. Optical microscopy, scanning electron microscopy and tensile test were used for characterization of the studied steels. Cold rolling and annealing of the transformed structures at 873 K resulted in strengthening at the expense of ductility where an initial stage of recrystallization is realized. Acicular ferrite obtained by the addition of titanium into the molten steel exhibited the remarkable improvement of tensile properties. Discontinuous recrystallization of the deformed structures at 973 K leads to the formation of fine grains wherein acicular structures represented more enhanced grain refinement than bainite.

  2. Evaluation of unrestrained replica-exchange simulations using dynamic walkers in temperature space for protein structure refinement.

    Directory of Open Access Journals (Sweden)

    Mark A Olson

    Full Text Available A central problem of computational structural biology is the refinement of modeled protein structures taken from either comparative modeling or knowledge-based methods. Simulations are commonly used to achieve higher resolution of the structures at the all-atom level, yet methodologies that consistently yield accurate results remain elusive. In this work, we provide an assessment of an adaptive temperature-based replica exchange simulation method where the temperature clients dynamically walk in temperature space to enrich their population and exchanges near steep energetic barriers. This approach is compared to earlier work of applying the conventional method of static temperature clients to refine a dataset of conformational decoys. Our results show that, while an adaptive method has many theoretical advantages over a static distribution of client temperatures, only limited improvement was gained from this strategy in excursions of the downhill refinement regime leading to an increase in the fraction of native contacts. To illustrate the sampling differences between the two simulation methods, energy landscapes are presented along with their temperature client profiles.

  3. Effect of Refining Processes on Magnitude and Nature of Malathion and Carbofuran Residues in Cotton Seed Oil

    International Nuclear Information System (INIS)

    Zayed, S.M.A.D.; Farghaly, M.; Mahdy, F.

    2005-01-01

    Cotton seeds obtained from 14 C-carbofuran or 14 C-malathion-treated plants contained 0.25% and 0.11% of the originally applied radioactivity, respectively. The concentration of malathion residues in oil, methanol soluble and in the seed cake amounted to 0.94, 2.6 and 1.7 ppm, respectively. Commercial processing procedures led to a gradual decrease in the total amount of 14 C-residues in oils with aged residues as well as in oil fortified with the radiolabelled insecticides. The refined oil contained only about 20% of the 14 C-residues originally present. The major residue in processed oil contained malathion, malathion monocarboxylic acid and alpha-(O,O-dimethyl phosphorodithio)-propionic acid. The concentration of 14 C-carbofuran residues in cotton seed oil, methanol extract and cake was 1.7, 12.3 and 2.4 ppm, respectively. The main residues in the oil were carbofuran and its phenol. The methanol solubles contained conjugated metabolites, which upon hydrolysis gave 3-hydroxy-carbofuran as a major product. Refinement reduced the residue in oil to 0.26 ppm. The residue in refined oil contained carbofuran and carbofuran phenol as main constituents together with smaller amounts of 3-hydroxy- and 3-keto carbofuran

  4. Refinements of the column generation process for the Vehicle Routing Problem with Time Windows

    DEFF Research Database (Denmark)

    Larsen, Jesper

    2004-01-01

    interval denoted the time window. The objective is to determine routes for the vehicles that minimizes the accumulated cost (or distance) with respect to the above mentioned constraints. Currently the best approaches for determining optimal solutions are based on column generation and Branch......-and-Bound, also known as Branch-and-Price. This paper presents two ideas for run-time improvements of the Branch-and-Price framework for the Vehicle Routing Problem with Time Windows. Both ideas reveal a significant potential for using run-time refinements when speeding up an exact approach without compromising...

  5. Effects of die profile on grain refinement in Al–Mg alloy processed by repetitive corrugation and straightening

    Energy Technology Data Exchange (ETDEWEB)

    Thangapandian, N., E-mail: erpandian@gmail.com [Department of Mechanical Engineering, College of Engineering Guindy, Anna University, Chennai 600025 (India); Balasivanandha Prabu, S. [Department of Mechanical Engineering, College of Engineering Guindy, Anna University, Chennai 600025 (India); Padmanabhan, K.A. [Centre for Nanotechnology, University of Hyderabad, Hyderabad 500046 (India)

    2016-01-01

    It is shown that a proper selection of corrugation die profile and die parameters is essential for achieving homogeneous grain refinement in materials subjected to repetitive corrugation and straightening (RCS). An Al–Mg (AA 5083) alloy was subjected to the RCS process using three different corrugation die profiles (V-groove, Flat groove, and Semi-circular groove), followed by straightening to determine the allowable maximum number of passes prior to surface cracking/fracture. Mechanical properties, i.e., hardness and tensile strength of the RCS samples were measured and compared as functions of corrugation die profiles and number of passes and the changes in microstructure. Grain refinement was studied using Electron Back Scattered Diffraction (EBSD) analysis and Transmission Electron Microscopy (TEM).

  6. A protocol for the refinement of NMR structures using simultaneously pseudocontact shift restraints from multiple lanthanide ions

    Energy Technology Data Exchange (ETDEWEB)

    Sala, Davide; Giachetti, Andrea; Luchinat, Claudio, E-mail: luchinat@cerm.unifi.it; Rosato, Antonio, E-mail: rosato@cerm.unifi.it [University of Florence, Magnetic Resonance Center (CERM) (Italy)

    2016-11-15

    The binding of paramagnetic metal ions to proteins produces a number of different effects on the NMR spectra of the system. In particular, when the magnetic susceptibility of the metal ion is anisotropic, pseudocontact shifts (PCSs) arise and can be easily measured. They constitute very useful restraints for the solution structure determination of metal-binding proteins. In this context, there has been great interest in the use of lanthanide(III) ions to induce PCSs in diamagnetic proteins, e.g. through the replacement native calcium(II) ions. By preparing multiple samples in each of which a different ion of the lanthanide series is introduced, it is possible to obtain multiple independent PCS datasets that can be used synergistically to generate protein structure ensembles (typically called bundles). For typical NMR-based determination of protein structure, it is necessary to perform an energetic refinement of such initial bundles to obtain final structures whose geometric quality is suitable for deposition in the PDB. This can be conveniently done by using restrained molecular dynamics simulations (rMD) in explicit solvent. However, there are no available protocols for rMD using multiple PCS datasets as part of the restraints. In this work, we extended the PCS module of the AMBER MD package to handle multiple datasets and tuned a previously developed protocol for NMR structure refinement to achieve consistent convergence with PCS restraints. Test calculations with real experimental data show that this new implementation delivers the expected improvement of protein geometry, resulting in final structures that are of suitable quality for deposition. Furthermore, we observe that also initial structures generated only with traditional restraints can be successfully refined using traditional and PCS restraints simultaneously.

  7. Molecular dynamics re-refinement of two different small RNA loop structures using the original NMR data suggest a common structure

    International Nuclear Information System (INIS)

    Henriksen, Niel M.; Davis, Darrell R.; Cheatham, Thomas E. III

    2012-01-01

    Restrained molecular dynamics simulations are a robust, though perhaps underused, tool for the end-stage refinement of biomolecular structures. We demonstrate their utility—using modern simulation protocols, optimized force fields, and inclusion of explicit solvent and mobile counterions—by re-investigating the solution structures of two RNA hairpins that had previously been refined using conventional techniques. The structures, both domain 5 group II intron ribozymes from yeast ai5γ and Pylaiella littoralis, share a nearly identical primary sequence yet the published 3D structures appear quite different. Relatively long restrained MD simulations using the original NMR restraint data identified the presence of a small set of violated distance restraints in one structure and a possibly incorrect trapped bulge nucleotide conformation in the other structure. The removal of problematic distance restraints and the addition of a heating step yielded representative ensembles with very similar 3D structures and much lower pairwise RMSD values. Analysis of ion density during the restrained simulations helped to explain chemical shift perturbation data published previously. These results suggest that restrained MD simulations, with proper caution, can be used to “update” older structures or aid in the refinement of new structures that lack sufficient experimental data to produce a high quality result. Notable cautions include the need for sufficient sampling, awareness of potential force field bias (such as small angle deviations with the current AMBER force fields), and a proper balance between the various restraint weights.

  8. Molecular dynamics re-refinement of two different small RNA loop structures using the original NMR data suggest a common structure

    Energy Technology Data Exchange (ETDEWEB)

    Henriksen, Niel M.; Davis, Darrell R.; Cheatham, Thomas E. III, E-mail: tec3@utah.edu [College of Pharmacy, University of Utah, Department of Medicinal Chemistry (United States)

    2012-08-15

    Restrained molecular dynamics simulations are a robust, though perhaps underused, tool for the end-stage refinement of biomolecular structures. We demonstrate their utility-using modern simulation protocols, optimized force fields, and inclusion of explicit solvent and mobile counterions-by re-investigating the solution structures of two RNA hairpins that had previously been refined using conventional techniques. The structures, both domain 5 group II intron ribozymes from yeast ai5{gamma} and Pylaiella littoralis, share a nearly identical primary sequence yet the published 3D structures appear quite different. Relatively long restrained MD simulations using the original NMR restraint data identified the presence of a small set of violated distance restraints in one structure and a possibly incorrect trapped bulge nucleotide conformation in the other structure. The removal of problematic distance restraints and the addition of a heating step yielded representative ensembles with very similar 3D structures and much lower pairwise RMSD values. Analysis of ion density during the restrained simulations helped to explain chemical shift perturbation data published previously. These results suggest that restrained MD simulations, with proper caution, can be used to 'update' older structures or aid in the refinement of new structures that lack sufficient experimental data to produce a high quality result. Notable cautions include the need for sufficient sampling, awareness of potential force field bias (such as small angle deviations with the current AMBER force fields), and a proper balance between the various restraint weights.

  9. Post-Processing Approach for Refining Raw Land Cover Change Detection of Very High-Resolution Remote Sensing Images

    Directory of Open Access Journals (Sweden)

    Zhiyong Lv

    2018-03-01

    Full Text Available In recent decades, land cover change detection (LCCD using very high-spatial resolution (VHR remote sensing images has been a major research topic. However, VHR remote sensing images usually lead to a large amount of noises in spectra, thereby reducing the reliability of the detected results. To solve this problem, this study proposes an object-based expectation maximization (OBEM post-processing approach for enhancing raw LCCD results. OBEM defines a refinement of the labeling in a detected map to enhance its raw detection accuracies. Current mainstream change detection (preprocessing techniques concentrate on proposing a change magnitude measurement or considering image spatial features to obtain a change detection map. The proposed OBEM approach is a new solution to enhance change detection accuracy by refining the raw result. Post-processing approaches can achieve competitive accuracies to the preprocessing methods, but in a direct and succinct manner. The proposed OBEM post-processing method synthetically considers multi-scale segmentation and expectation maximum algorithms to refine the raw change detection result. Then, the influence of the scale of segmentation on the LCCD accuracy of the proposed OBEM is investigated. Four pairs of remote sensing images, one of two pairs (aerial image with 0.5 m/pixel resolution which depict two landslide sites on Landtau Island, Hong Kong, China, are used in the experiments to evaluate the effectiveness of the proposed approach. In addition, the proposed approach is applied, and validated by two case studies, LCCD in Tianjin City China (SPOT-5 satellite image with 2.5 m/pixel resolution and Mexico forest fire case (Landsat TM images with 30 m/pixel resolution, respectively. Quantitative evaluations show that the proposed OBEM post-processing approach can achieve better performance and higher accuracies than several commonly used preprocessing methods. To the best of the authors’ knowledge, this type

  10. A novel high-temperature commensurate superstructure in a natural bariopyrochlore: A structural study by means of a multiphase crystal structure refinement

    Czech Academy of Sciences Publication Activity Database

    Bindi, L.; Petříček, Václav; Withers, R. L.; Zoppi, M.; Bonazzi, P.

    2006-01-01

    Roč. 179, - (2006), s. 716-725 ISSN 0022-4596 R&D Projects: GA ČR(CZ) GA202/03/0430 Institutional research plan: CEZ:AV0Z10100521 Keywords : pyrochlore * superstructure * X-ray data * multiphase structure refinement * TEM study Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.107, year: 2006

  11. Fluid bilayer structure determination: Joint refinement in composition space using X-ray and neutron diffraction data

    Energy Technology Data Exchange (ETDEWEB)

    White, S.H. [Univ. of California, Irvine, CA (United States); Wiener, M.C. [Univ. of California, San Francisco, CA (United States)

    1994-12-31

    Experimentally-determined structural models of fluid lipid bilayers are essential for verifying molecular dynamics simulations of bilayers and for understanding the structural consequences of peptide interactions. The extreme thermal motion of bilayers precludes the possibility of atomic-level structural models. Defining {open_quote}the structure{close_quote} of a bilayer as the time-averaged transbilayer distribution of the water and the principal lipid structural groups such as the carbonyls and double-bonds (quasimolecular fragments), one can represent the bilayer structure as a sum of Gaussian functions referred to collectively as the quasimolecular structure. One method of determining the structure is by neutron diffraction combined with exhaustive specific deuteration. This method is impractical because of the expense of the chemical syntheses and the limited amount of neutron beam time currently available. We have therefore developed the composition space refinement method for combining X-ray and minimal neutron diffraction data to arrive at remarkably detailed and accurate structures of fluid bilayers. The composition space representation of the bilayer describes the probability of occupancy per unit length across the width of the bilayer of each quasimolecular component and permits the joint refinement of X-ray and neutron lamellar diffraction data by means of a single quasimolecular structure that is fitted simultaneously to both data sets. Scaling of each component by the appropriate neutron or X-ray scattering length maps the composition-space profile to the appropriate scattering length space for comparison to experimental data. The difficulty with the method is that fluid bilayer structures are generally only marginally determined by the experimental data. This means that the space of possible solutions must be extensively explored in conjunction with a thorough analysis of errors.

  12. Fluid bilayer structure determination: Joint refinement in composition space using X-ray and neutron diffraction data

    International Nuclear Information System (INIS)

    White, S.H.; Wiener, M.C.

    1994-01-01

    Experimentally-determined structural models of fluid lipid bilayers are essential for verifying molecular dynamics simulations of bilayers and for understanding the structural consequences of peptide interactions. The extreme thermal motion of bilayers precludes the possibility of atomic-level structural models. Defining open-quote the structure close-quote of a bilayer as the time-averaged transbilayer distribution of the water and the principal lipid structural groups such as the carbonyls and double-bonds (quasimolecular fragments), one can represent the bilayer structure as a sum of Gaussian functions referred to collectively as the quasimolecular structure. One method of determining the structure is by neutron diffraction combined with exhaustive specific deuteration. This method is impractical because of the expense of the chemical syntheses and the limited amount of neutron beam time currently available. We have therefore developed the composition space refinement method for combining X-ray and minimal neutron diffraction data to arrive at remarkably detailed and accurate structures of fluid bilayers. The composition space representation of the bilayer describes the probability of occupancy per unit length across the width of the bilayer of each quasimolecular component and permits the joint refinement of X-ray and neutron lamellar diffraction data by means of a single quasimolecular structure that is fitted simultaneously to both data sets. Scaling of each component by the appropriate neutron or X-ray scattering length maps the composition-space profile to the appropriate scattering length space for comparison to experimental data. The difficulty with the method is that fluid bilayer structures are generally only marginally determined by the experimental data. This means that the space of possible solutions must be extensively explored in conjunction with a thorough analysis of errors

  13. A Game-Theoretic Approach to Branching Time Abstract-Check-Refine Process

    Science.gov (United States)

    Wang, Yi; Tamai, Tetsuo

    2009-01-01

    Since the complexity of software systems continues to grow, most engineers face two serious problems: the state space explosion problem and the problem of how to debug systems. In this paper, we propose a game-theoretic approach to full branching time model checking on three-valued semantics. The three-valued models and logics provide successful abstraction that overcomes the state space explosion problem. The game style model checking that generates counter-examples can guide refinement or identify validated formulas, which solves the system debugging problem. Furthermore, output of our game style method will give significant information to engineers in detecting where errors have occurred and what the causes of the errors are.

  14. Antibodies: From novel repertoires to defining and refining the structure of biologically important targets.

    Science.gov (United States)

    Conroy, Paul J; Law, Ruby H P; Caradoc-Davies, Tom T; Whisstock, James C

    2017-03-01

    Antibodies represent a highly successful class of molecules that bind a wide-range of targets in therapeutic-, diagnostic- and research-based applications. The antibody repertoire is composed of the building blocks required to develop an effective adaptive immune response against foreign insults. A number of species have developed novel genetic and structural mechanisms from which they derive these antibody repertoires, however, traditionally antibodies are isolated from human, and rodent sources. Due to their high-value therapeutic, diagnostic, biotechnological and research applications, much innovation has resulted in techniques and approaches to isolate novel antibodies. These approaches are bolstered by advances in our understanding of species immune repertoires, next generation sequencing capacity, combinatorial antibody discovery and high-throughput screening. Structural determination of antibodies and antibody-antigen complexes has proven to be pivotal to our current understanding of the immune repertoire for a range of species leading to advances in man-made libraries and fine tuning approaches to develop antibodies from immune-repertoires. Furthermore, the isolation of antibodies directed against antigens of importance in health, disease and developmental processes, has yielded a plethora of structural and functional insights. This review highlights the significant contribution of antibody-based crystallography to our understanding of adaptive immunity and its application to providing critical information on a range of human-health related indications. Copyright © 2017 Elsevier Inc. All rights reserved.

  15. Refining revolution

    Energy Technology Data Exchange (ETDEWEB)

    Fesharaki, F.; Isaak, D.

    1984-01-01

    A review of changes in the oil refining industry since 1973 examines the drop in capacity use and its effect on profits of the Organization of Economic Cooperation and Development (OECD) countries compared to world refining. OPEC countries used their new oil revenues to expand Gulf refineries, which put additional pressure on OECD refiners. OPEC involvement in global marketing, however, could help to secure supplies. Scrapping some older OECD refineries could improve the percentage of capacity in use if new construction is kept to a minimum. Other issues facing refiners are the changes in oil demand patterns and government responses to the market. 2 tables.

  16. Creating value in refining

    International Nuclear Information System (INIS)

    Cobb, C.B.

    2001-01-01

    This article focuses on recent developments in the US refining industry and presents a model for improving the performance of refineries based on the analysis of the refining industry by Cap Gemini Ernst and Young. The identification of refineries in risk of failing, the construction of pipelines for refinery products from Gulf State refineries, mergers and acquisitions, and poor financial performance are discussed. Current challenges concerning the stagnant demand for refinery products, environmental regulations, and shareholder value are highlighted. The structure of the industry, the creation of value in refining, and the search for business models are examined. The top 25 US companies and US refining business groups are listed

  17. Modeling of the inhomogeneity of grain refinement during combined metal forming process by finite element and cellular automata methods

    Energy Technology Data Exchange (ETDEWEB)

    Majta, Janusz; Madej, Łukasz; Svyetlichnyy, Dmytro S.; Perzyński, Konrad; Kwiecień, Marcin, E-mail: mkwiecie@agh.edu.pl; Muszka, Krzysztof

    2016-08-01

    The potential of discrete cellular automata technique to predict the grain refinement in wires produced using combined metal forming process is presented and discussed within the paper. The developed combined metal forming process can be treated as one of the Severe Plastic Deformation (SPD) techniques that consists of three different modes of deformation: asymmetric drawing with bending, namely accumulated angular drawing (AAD), wire drawing (WD) and wire flattening (WF). To accurately replicate complex stress state both at macro and micro scales during subsequent deformations two stage modeling approach was used. First, the Finite Element Method (FEM), implemented in commercial ABAQUS software, was applied to simulate entire combined forming process at the macro scale level. Then, based on FEM results, the Cellular Automata (CA) method was applied for simulation of grain refinement at the microstructure level. Data transferred between FEM and CA methods included set of files with strain tensor components obtained from selected integration points in the macro scale model. As a result of CA simulation, detailed information on microstructure evolution during severe plastic deformation conditions was obtained, namely: changes of shape and sizes of modeled representative volume with imposed microstructure, changes of the number of grains, subgrains and dislocation cells, development of grain boundaries angle distribution as well as changes in the pole figures. To evaluate CA model predictive capabilities, results of computer simulation were compared with scanning electron microscopy and electron back scattered diffraction images (SEM/EBSD) studies of samples after AAD+WD+WF process.

  18. Structural studies of TiC1−xOx solid solution by Rietveld refinement and first-principles calculations

    International Nuclear Information System (INIS)

    Jiang, Bo; Hou, Na; Huang, Shanyan; Zhou, Gege; Hou, Jungang; Cao, Zhanmin; Zhu, Hongmin

    2013-01-01

    The lattice parameters, structural stability and electronic structure of titanium oxycarbides (TiC 1−x O x , 0≤x≤1) solid solution were investigated by Rietveld refinement and first-principles calculations. Series of TiC 1−x O x were precisely synthesized by sintering process under the vacuum. Rietveld refinement results of XRD patterns show the properties of continuous solid solution in TiC 1−x O x over the whole composition range. The lattice parameters vary from 0.4324 nm to 0.4194 nm decreasing with increasing oxygen concentration. Results of first-principles calculations reveal that the disorder C/O structure is stable than the order C/O structure. Further investigations of the vacancy in Ti 1−Va (C 1−x O x ) 1−Va solid solution present that the structure of vacancy segregated in TiO-part is more stable than the disorder C/O structure, which can be ascribed to the Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy via the analysis of the electron density difference plots and PDOS. - Graphical abstract: XRD of series of titanium oxycarbides (TiC 1−x O x , 0≤x≤1) solid solution prepared by adjusting the proportion of TiO in the starting material. Highlights: • Titanium oxycarbides were obtained by sintering TiO and TiC under carefully controlled conditions. • Rietveld refinement results show continuous solid solution with FCC structure in TiC 1−x O x . • The disorder C/O structure is stable than the order C/O structure. • Introduction of vacancy segregated in TiO-part is more stable than disorder C/O structure. • Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy enhance structural stability

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

    Directory of Open Access Journals (Sweden)

    Woo-Young Jung

    2015-04-01

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

  20. Structure of Insulin: Results of joint neutron and X-ray refinement

    Energy Technology Data Exchange (ETDEWEB)

    Wlodawer, A; Savage, H; Dodson, G

    1989-02-01

    Neutron diffraction data for porcine 2Zn insulin were collected to 2.2 A resolution from a single crystal deuterated by slow exchange of mother liquor. A joint neutron/X-ray restrained-least-squares refinement was undertaken using the neutron data, as well as the 1.5 A resolution X-ray data collected previously. The final R factors were 0.182 for the X-ray data and 0.191 for the neutron data. Resulting atomic coordinates were compared with the initial X-ray model, showing a total r.m.s. shift of 0.36 A for the protein and 0.6 A for the solvent. Protonation of a number of individual amino acids was investigated by analysis of the neutron maps. No D atoms were found between the carboxylates of Glu B13 which make an intermolecular contact, suggesting nonbonded interaction rather than the predicted hydrogen bond. Amide hydrogen exchange was investigated in a refinement of their atomic occupancies. Regions of unexchanged amide groups were found in the center of the B helices. The results of this study emphasize the limited amount of information available in neutron diffraction studies of proteins at resolution lower than 2 A.

  1. Electromagnetic Stirring versus ECAP: Morphological Comparison of Al-Si-Cu Alloys to Make the Microstructural Refinement for Use in SSM Processing

    Directory of Open Access Journals (Sweden)

    Luis Vanderlei Torres

    2016-01-01

    Full Text Available This work evaluates the morphological evolution at the semisolid state of the Al-4.0wt%Si-2.5wt%Cu alloy produced by direct chill casting under electromagnetic stirring (EMS and by one equal channel angular pressing (ECAP pass. The ECAP emerged as a promising technique capable of reduction and homogeneous metals microstructure imposing large deformations occurs in a matrix that contains two channels of the same cross-sectional area and forms an angle of 120°. The materials were submitted to reheating treatment in condition of 60% solid fraction at treatment times of 0, 30, and 90 s. Comparing the two cases, we have the presented ECAP process that had an excellent response to the recovery and recrystallization mechanisms, and refined microstructures ideal for thixoforming were produced. Primary particle sizes of about 45 μm and grain sizes of about 75 μm and a circularity shape factor of more than 0.60 were obtained. The low silicon alloy, Al-4.0wt%Si-2.5wt%Cu, presented excellent refinement when processed via equal channel angular pressing, presenting good morphological stability at the semisolid state, without significant changes in size or shape of the solid particles. This fully globular structure is favourable for thixoforming processes.

  2. Methods of NMR structure refinement: molecular dynamics simulations improve the agreement with measured NMR data of a C-terminal peptide of GCN4-p1

    International Nuclear Information System (INIS)

    Dolenc, Jozica; Missimer, John H.; Steinmetz, Michel O.; Gunsteren, Wilfred F. van

    2010-01-01

    The C-terminal trigger sequence is essential in the coiled-coil formation of GCN4-p1; its conformational properties are thus of importance for understanding this process at the atomic level. A solution NMR model structure of a peptide, GCN4p16-31, encompassing the GCN4-p1 trigger sequence was proposed a few years ago. Derived using a standard single-structure refinement protocol based on 172 nuclear Overhauser effect (NOE) distance restraints, 14 hydrogen-bond and 11 φ torsional-angle restraints, the resulting set of 20 NMR model structures exhibits regular α-helical structure. However, the set slightly violates some measured NOE bounds and does not reproduce all 15 measured 3 J(H N -H Cα )-coupling constants, indicating that different conformers of GCN4p16-31 might be present in solution. With the aim to resolve structures compatible with all NOE upper distance bounds and 3 J-coupling constants, we executed several structure refinement protocols employing unrestrained and restrained molecular dynamics (MD) simulations with two force fields. We find that only configurational ensembles obtained by applying simultaneously time-averaged NOE distance and 3 J-coupling constant restraining with either force field reproduce all the experimental data. Additionally, analyses of the simulated ensembles show that the conformational variability of GCN4p16-31 in solution admitted by the available set of 187 measured NMR data is larger than represented by the set of the NMR model structures. The conformations of GCN4p16-31 in solution differ in the orientation not only of the side-chains but also of the backbone. The inconsistencies between the NMR model structures and the measured NMR data are due to the neglect of averaging effects and the inclusion of hydrogen-bond and torsional-angle restraints that have little basis in the primary, i.e. measured NMR data.

  3. Methods of NMR structure refinement: molecular dynamics simulations improve the agreement with measured NMR data of a C-terminal peptide of GCN4-p1.

    Science.gov (United States)

    Dolenc, Jozica; Missimer, John H; Steinmetz, Michel O; van Gunsteren, Wilfred F

    2010-07-01

    The C-terminal trigger sequence is essential in the coiled-coil formation of GCN4-p1; its conformational properties are thus of importance for understanding this process at the atomic level. A solution NMR model structure of a peptide, GCN4p16-31, encompassing the GCN4-p1 trigger sequence was proposed a few years ago. Derived using a standard single-structure refinement protocol based on 172 nuclear Overhauser effect (NOE) distance restraints, 14 hydrogen-bond and 11 phi torsional-angle restraints, the resulting set of 20 NMR model structures exhibits regular alpha-helical structure. However, the set slightly violates some measured NOE bounds and does not reproduce all 15 measured (3)J(H(N)-H(Calpha))-coupling constants, indicating that different conformers of GCN4p16-31 might be present in solution. With the aim to resolve structures compatible with all NOE upper distance bounds and (3)J-coupling constants, we executed several structure refinement protocols employing unrestrained and restrained molecular dynamics (MD) simulations with two force fields. We find that only configurational ensembles obtained by applying simultaneously time-averaged NOE distance and (3)J-coupling constant restraining with either force field reproduce all the experimental data. Additionally, analyses of the simulated ensembles show that the conformational variability of GCN4p16-31 in solution admitted by the available set of 187 measured NMR data is larger than represented by the set of the NMR model structures. The conformations of GCN4p16-31 in solution differ in the orientation not only of the side-chains but also of the backbone. The inconsistencies between the NMR model structures and the measured NMR data are due to the neglect of averaging effects and the inclusion of hydrogen-bond and torsional-angle restraints that have little basis in the primary, i.e. measured NMR data.

  4. Refined Modeling of Flexural Deformation of Layered Plates with a Regular Structure Made from Nonlinear Hereditary Materials

    Science.gov (United States)

    Yankovskii, A. P.

    2018-01-01

    On the basis of constitutive equations of the Rabotnov nonlinear hereditary theory of creep, the problem on the rheonomic flexural behavior of layered plates with a regular structure is formu-lated. Equations allowing one to describe, with different degrees of accuracy, the stress-strain state of such plates with account of their weakened resistance to transverse shear were ob-tained. From them, the relations of the nonclassical Reissner- and Reddytype theories can be found. For axially loaded annular plates clamped at one edge and loaded quasistatically on the other edge, a simplified version of the refined theory, whose complexity is comparable to that of the Reissner and Reddy theories, is developed. The flexural strains of such metal-composite annular plates in shortterm and long-term loadings at different levels of heat action are calcu-lated. It is shown that, for plates with a relative thickness of order of 1/10, neither the classical theory, nor the traditional nonclassical Reissner and Reddy theories guarantee reliable results for deflections even with the rough 10% accuracy. The accuracy of these theories decreases at elevated temperatures and with time under long-term loadings of structures. On the basic of relations of the refined theory, it is revealed that, in bending of layered metal-composite heat-sensitive plates under elevated temperatures, marked edge effects arise in the neighborhood of the supported edge, which characterize the shear of these structures in the transverse direction

  5. Grain Refinement by Authigenic Inoculation Inherited from the Medium-Range Order Structure of Ni-Cr-W Superalloy

    Science.gov (United States)

    Gao, Zhongtang; Hu, Rui; Guo, Wei; Zhang, Chuanwei

    2018-05-01

    The combination of liquidus casting and thermal control solidification furnace was applied to obtain a fine-grained ingot. A rapid quenching method and x-ray diffraction measurement were used to investigate the effect of authigenic inoculation on grain refinement. The structure factor S( Q) of liquid Ni -Cr-W superalloy at 1400 °C (Liquidus temperature) and bright-field image of the microstructures quenched from 1400 °C have been measured by the high-temperature x-ray diffractometer and the transmission electron microscopy (TEM), respectively. The results show that a pre-peak exists on a S( Q) curve at the liquidus temperature. The clusters of atom in rapidly quenched microstructures obtained by isothermal heat treatment at 1400 °C were studied using TEM. Meanwhile, the effect of isothermal different temperatures on rapidly quenched microstructures was studied. The results also show that there are only the globular, equiaxed grains distributed in the solidification structure. These particles are inherited from the medium-range order structure, which is beneficial for grain refinement. The normalized work-hardening rate-strain curve indicates the work-hardening rate of fine grain is higher than that of conventional grain at the same temperature and the same deformation.

  6. Application of DEN refinement and automated model building to a difficult case of molecular-replacement phasing: the structure of a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum.

    Science.gov (United States)

    Brunger, Axel T; Das, Debanu; Deacon, Ashley M; Grant, Joanna; Terwilliger, Thomas C; Read, Randy J; Adams, Paul D; Levitt, Michael; Schröder, Gunnar F

    2012-04-01

    Phasing by molecular replacement remains difficult for targets that are far from the search model or in situations where the crystal diffracts only weakly or to low resolution. Here, the process of determining and refining the structure of Cgl1109, a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum, at ∼3 Å resolution is described using a combination of homology modeling with MODELLER, molecular-replacement phasing with Phaser, deformable elastic network (DEN) refinement and automated model building using AutoBuild in a semi-automated fashion, followed by final refinement cycles with phenix.refine and Coot. This difficult molecular-replacement case illustrates the power of including DEN restraints derived from a starting model to guide the movements of the model during refinement. The resulting improved model phases provide better starting points for automated model building and produce more significant difference peaks in anomalous difference Fourier maps to locate anomalous scatterers than does standard refinement. This example also illustrates a current limitation of automated procedures that require manual adjustment of local sequence misalignments between the homology model and the target sequence.

  7. Automated determination of fibrillar structures by simultaneous model building and fiber diffraction refinement.

    Science.gov (United States)

    Potrzebowski, Wojciech; André, Ingemar

    2015-07-01

    For highly oriented fibrillar molecules, three-dimensional structures can often be determined from X-ray fiber diffraction data. However, because of limited information content, structure determination and validation can be challenging. We demonstrate that automated structure determination of protein fibers can be achieved by guiding the building of macromolecular models with fiber diffraction data. We illustrate the power of our approach by determining the structures of six bacteriophage viruses de novo using fiber diffraction data alone and together with solid-state NMR data. Furthermore, we demonstrate the feasibility of molecular replacement from monomeric and fibrillar templates by solving the structure of a plant virus using homology modeling and protein-protein docking. The generated models explain the experimental data to the same degree as deposited reference structures but with improved structural quality. We also developed a cross-validation method for model selection. The results highlight the power of fiber diffraction data as structural constraints.

  8. Coke fouling process on the oil refining; Processo de incrustacao por coque no refino do petroleo

    Energy Technology Data Exchange (ETDEWEB)

    Bombardelli, Clovis; Fiorentin, Leila D.; Negrao, Cezar O.R.; Franco, Admilson T. [Centro Federal de Educacao Tecnologica do Parana (CEFET-PR), Curitiba, PR (Brazil). Programa de Pos-Graduacao em Engenharia Mecanica e de Materiais (PPGEM)

    2004-07-01

    The heavy crude fraction processing is performed under very high vacuum to minimize thermal cracking which cause coke deposition and damage the equipment. The current tendency is to process heavier oil leading to higher process temperatures and consequently to greater fouling. This situation demands better knowledge fouling process by carbonization. This problem is pronounced in the residual gasoil region of a vacuum distillation unit because it obstructs the recirculation circuits and the spray system with serious environmental and economics implications. This paper review the main correlated published work related to coke generation and fouling and presents a discussion about the works. (author)

  9. Organizational strategy, structure, and process.

    Science.gov (United States)

    Miles, R E; Snow, C C; Meyer, A D; Coleman, H J

    1978-07-01

    Organizational adaptation is a topic that has received only limited and fragmented theoretical treatment. Any attempt to examine organizational adaptation is difficult, since the process is highly complex and changeable. The proposed theoretical framework deals with alternative ways in which organizations define their product-market domains (strategy) and construct mechanisms (structures and processes) to pursue these strategies. The framework is based on interpretation of existing literature and continuing studies in four industries (college textbook publishing, electronics, food processing, and health care).

  10. Third-Party Evaluation of Petro Tex Hydrocarbons, LLC, ReGen Lubricating Oil Re-refining Process

    Energy Technology Data Exchange (ETDEWEB)

    Compere, A L [ORNL; Griffith, William {Bill} L [ORNL

    2009-04-01

    This report presents an assessment of market, energy impact, and utility of the PetroTex Hydrocarbons, LLC., ReGen process for re-refining used lubricating oil to produce Group I, II, and III base oils, diesel fuel, and asphalt. PetroTex Hydrocarbons, LLC., has performed extensive pilot scale evaluations, computer simulations, and market studies of this process and is presently evaluating construction of a 23 million gallon per year industrial-scale plant. PetroTex has obtained a 30 acre site in the Texas Industries RailPark in Midlothian Texas. The environmental and civil engineering assessments of the site are completed, and the company has been granted a special use permit from the City of Midlothian and air emissions permits for the Texas Commission on Environmental Quality.

  11. Influence of emulsifiers on the optimization of processing parameters of refining milk chocolate in the ball mill

    Directory of Open Access Journals (Sweden)

    Pajin Biljana

    2011-01-01

    Full Text Available Chocolate manufacture is a complex process which includes a large number of technology operations. One of the obligatory phases is milling, called refining, which aims at obtaining the appropriate distribution of particle size, resulting in the chocolate with optimal physical and sensory characteristics. The aim of this work was to define and optimize the process parameters for the production of milk chocolate by a non-conventional procedure, using the ball mill. The quality of chocolate mass, produced on this way, is determined by measuring the following parameters: moisture, size of the largest cocoa particle, yield flow, and Casson plastic viscosity. A special consideration of this study is the optimization of the types and amounts of emulsifiers, which are responsible for achieving the appropriate rheological and physical characteristics of the chocolate mass. The obtained parameters are compared with those which are typical for the standard procedure.

  12. Structure of the Yersinia pestis tip protein LcrV refined to 1.65 Å resolution

    International Nuclear Information System (INIS)

    Chaudhury, Sukanya; Battaile, Kevin P.; Lovell, Scott; Plano, Gregory V.; De Guzman, Roberto N.

    2013-01-01

    Here, the crystal structure of Yersinia pestis tip protein LcrV is reported at a resolution of 1.65 Å. The human pathogen Yersinia pestis requires the assembly of the type III secretion system (T3SS) for virulence. The structural component of the T3SS contains an external needle and a tip complex, which is formed by LcrV in Y. pestis. The structure of an LcrV triple mutant (K40A/D41A/K42A) in a C273S background has previously been reported to 2.2 Å resolution. Here, the crystal structure of LcrV without the triple mutation in a C273S background is reported at a higher resolution of 1.65 Å. Overall the two structures are similar, but there are also notable differences, particularly near the site of the triple mutation. The refined structure revealed a slight shift in the backbone positions of residues Gly28–Asn43 and displayed electron density in the loop region consisting of residues Ile46–Val63, which was disordered in the original structure. In addition, the helical turn region spanning residues Tyr77–Gln95 adopts a different orientation

  13. Energetically Unfavorable Amide Conformations for N6-Acetyllysine Side Chains in Refined Protein Structures

    Science.gov (United States)

    Genshaft, Alexander; Moser, Joe-Ann S.; D'Antonio, Edward L.; Bowman, Christine M.; Christianson, David W.

    2013-01-01

    The reversible acetylation of lysine to form N6-acetyllysine in the regulation of protein function is a hallmark of epigenetics. Acetylation of the positively charged amino group of the lysine side chain generates a neutral N-alkylacetamide moiety that serves as a molecular “switch” for the modulation of protein function and protein-protein interactions. We now report the analysis of 381 N6-acetyllysine side chain amide conformations as found in 79 protein crystal structures and 11 protein NMR structures deposited in the Protein Data Bank (PDB) of the Research Collaboratory for Structural Bioinformatics. We find that only 74.3% of N6-acetyllysine residues in protein crystal structures and 46.5% in protein NMR structures contain amide groups with energetically preferred trans or generously trans conformations. Surprisingly, 17.6% of N6-acetyllysine residues in protein crystal structures and 5.3% in protein NMR structures contain amide groups with energetically unfavorable cis or generously cis conformations. Even more surprisingly, 8.1% of N6-acetyllysine residues in protein crystal structures and 48.2% in NMR structures contain amide groups with energetically prohibitive twisted conformations that approach the transition state structure for cis-trans isomerization. In contrast, 109 unique N-alkylacetamide groups contained in 84 highly-accurate small molecule crystal structures retrieved from the Cambridge Structural Database exclusively adopt energetically preferred trans conformations. Therefore, we conclude that cis and twisted N6-acetyllysine amides in protein structures deposited in the PDB are erroneously modeled due to their energetically unfavorable or prohibitive conformations. PMID:23401043

  14. Techno-economic analysis of the deacetylation and disk refining process: characterizing the effect of refining energy and enzyme usage on minimum sugar selling price and minimum ethanol selling price.

    Science.gov (United States)

    Chen, Xiaowen; Shekiro, Joseph; Pschorn, Thomas; Sabourin, Marc; Tucker, Melvin P; Tao, Ling

    2015-01-01

    A novel, highly efficient deacetylation and disk refining (DDR) process to liberate fermentable sugars from biomass was recently developed at the National Renewable Energy Laboratory (NREL). The DDR process consists of a mild, dilute alkaline deacetylation step followed by low-energy-consumption disk refining. The DDR corn stover substrates achieved high process sugar conversion yields, at low to modest enzyme loadings, and also produced high sugar concentration syrups at high initial insoluble solid loadings. The sugar syrups derived from corn stover are highly fermentable due to low concentrations of fermentation inhibitors. The objective of this work is to evaluate the economic feasibility of the DDR process through a techno-economic analysis (TEA). A large array of experiments designed using a response surface methodology was carried out to investigate the two major cost-driven operational parameters of the novel DDR process: refining energy and enzyme loadings. The boundary conditions for refining energy (128-468 kWh/ODMT), cellulase (Novozyme's CTec3) loading (11.6-28.4 mg total protein/g of cellulose), and hemicellulase (Novozyme's HTec3) loading (0-5 mg total protein/g of cellulose) were chosen to cover the most commercially practical operating conditions. The sugar and ethanol yields were modeled with good adequacy, showing a positive linear correlation between those yields and refining energy and enzyme loadings. The ethanol yields ranged from 77 to 89 gallons/ODMT of corn stover. The minimum sugar selling price (MSSP) ranged from $0.191 to $0.212 per lb of 50 % concentrated monomeric sugars, while the minimum ethanol selling price (MESP) ranged from $2.24 to $2.54 per gallon of ethanol. The DDR process concept is evaluated for economic feasibility through TEA. The MSSP and MESP of the DDR process falls within a range similar to that found with the deacetylation/dilute acid pretreatment process modeled in NREL's 2011 design report. The DDR process is

  15. Out-of-order event processing in kinetic data structures

    DEFF Research Database (Denmark)

    Abam, Mohammad; de Berg, Mark; Agrawal, Pankaj

    2011-01-01

    ’s for the maintenance of several fundamental structures such as kinetic sorting and kinetic tournament trees, which overcome the difficulty by employing a refined event scheduling and processing technique. We prove that the new event scheduling mechanism leads to a KDS that is correct except for finitely many short......We study the problem of designing kinetic data structures (KDS’s for short) when event times cannot be computed exactly and events may be processed in a wrong order. In traditional KDS’s this can lead to major inconsistencies from which the KDS cannot recover. We present more robust KDS...

  16. A Generic Software Development Process Refined from Best Practices for Cloud Computing

    Directory of Open Access Journals (Sweden)

    Soojin Park

    2015-04-01

    Full Text Available Cloud computing has emerged as more than just a piece of technology, it is rather a new IT paradigm. The philosophy behind cloud computing shares its view with green computing where computing environments and resources are not as subjects to own but as subjects of sustained use. However, converting currently used IT services to Software as a Service (SaaS cloud computing environments introduces several new risks. To mitigate such risks, existing software development processes must undergo significant remodeling. This study analyzes actual cases of SaaS cloud computing environment adoption as a way to derive four new best practices for software development and incorporates the identified best practices for currently-in-use processes. Furthermore, this study presents a design for generic software development processes that implement the proposed best practices. The design for the generic process has been applied to reinforce the weak points found in SaaS cloud service development practices used by eight enterprises currently developing or operating actual SaaS cloud computing services. Lastly, this study evaluates the applicability of the proposed SaaS cloud oriented development process through analyzing the feedback data collected from actual application to the development of a SaaS cloud service Astation.

  17. Grain refinement of zinc-aluminium alloys

    International Nuclear Information System (INIS)

    Zaid, A.I.O.

    2006-01-01

    It is now well-established that the structure of the zinc-aluminum die casting alloys can be modified by the binary Al-Ti or the ternary Al-Ti-B master alloys. in this paper, grain refinement of zinc-aluminum alloys by rare earth materials is reviewed and discussed. The importance of grain refining of these alloys and parameters affecting it are presented and discussed. These include parameters related to the Zn-Al alloys cast, parameters related to the grain refining elements or alloys and parameters related to the process. The effect of addition of other alloying elements e.g. Zr either alone or in the presence of the main grain refiners Ti or Ti + B on the grain refining efficiency is also reviewed and discussed. Furthermore, based on the grain refinement and the parameters affecting it, a criterion for selection of the optimum grain refiner is suggested. Finally, the recent research work on the effect of grain refiners on the mechanical behaviour, impact strength, wear resistance, and fatigue life of these alloys are presented and discussed. (author)

  18. Additional grain refinement in recrystallization controlled rolling of Ti-microalloyed steels processed by near-net-shape casting technology

    International Nuclear Information System (INIS)

    Arribas, M.; Lopez, B.; Rodriguez-Ibabe, J.M.

    2008-01-01

    This paper analyzes the recrystallization kinetics in Ti-microalloyed steels processed using 'beam blank' casting technology. The faster solidification rates associated with this technology brings a finer precipitation of TiN particles which are very effective in controlling austenite grain growth during hot working. Furthermore, these small precipitates have been shown to delay static and dynamic recrystallization. The finer the precipitates the higher the delay in recrystallization. Nevertheless, beyond particle size and distribution, the level of delay is very dependent on microstructure (above all austenite grain size) and deformation conditions (strain and temperature). This paper studies the effects of this recrystallization delay on the microstructure evolution during hot rolling. Special attention was paid to the study of the occurrence of partial recrystallization during the final stages of rolling, which could lead to the presence of mixed microstructures before transformation. The possibility of achieving an additional austenite grain size refinement prior to transformation was evaluated

  19. A Generic Software Development Process Refined from Best Practices for Cloud Computing

    OpenAIRE

    Soojin Park; Mansoo Hwang; Sangeun Lee; Young B. Park

    2015-01-01

    Cloud computing has emerged as more than just a piece of technology, it is rather a new IT paradigm. The philosophy behind cloud computing shares its view with green computing where computing environments and resources are not as subjects to own but as subjects of sustained use. However, converting currently used IT services to Software as a Service (SaaS) cloud computing environments introduces several new risks. To mitigate such risks, existing software development processes must undergo si...

  20. A REFINED MATHEMATICAL MODEL OF MULTIPHYSICS PROCESSES FOR MAGNETIC PULSE TREATMENT OF MATERIALS

    Directory of Open Access Journals (Sweden)

    E.I. Baida

    2015-04-01

    Full Text Available Introduction. The complexity of the theoretical description of the magnetic pulse treatment of the material is in the mutual coupled processes of electromagnetic and thermal fields with plastic deformation of the material and processes in an electrical circuit. The paper deals with the combined transient mathematical model of the system of equations of the electromagnetic field, theory of elasticity, thermal conductivity and electrical circuit. Purpose. Research and testing of the developed mathematical model and assess the impact of various parameters on the process of deformation of the work piece. Methodology. Investigation of nonlinear mathematical model is carried out by the finite element method using a special software package. Results. The resulting solution of the transient mathematical model allows studying the influence of parameters of the circuit, the speed and the characteristics of the material to plastic deformation and heating of the work piece, which allows to select the optimum process parameters. Originality. This is an integrated approach to the development of a mathematical model, which includes the electromagnetic field equations, the theory of elasticity, thermal conductivity and electrical circuit equations with a storage capacitor. Conclusions. A comprehensive mathematical model and its solution are obtained. It is established a small effect of heating temperature on the amount of strain. Currents caused by movement of the work piece must be taken into account in the calculations. Inertial forces significantly affect the nature of the deformation. During the deformation it is necessary to consider the nonlinearity of elasticity modulus. Thermal deformation of the work piece is much less mechanical strain and opposite in sign to them, but the surface temperature stresses due to the high temperature gradient equal to 20 % of the yield strength of the work piece.

  1. Refining the learning process in Newfoundland : E-learning innovation at North Atlantic

    Energy Technology Data Exchange (ETDEWEB)

    Murray, D.

    2001-11-01

    The Learning Technologies in the Workplace Awards were launched by the Conference Board of Canada in April 2001 with funding from Human Resources Development Canada's Office of Learning Technologies. This paper described the innovative and outstanding efforts made by the winner, North Atlantic. The North Atlantic refinery is located on an inlet on the Avalon Peninsula approximately 135 kilometres west of St. John's, Newfoundland. Each day, 105,000 barrels of oil are processed for export to 25 countries. In 1998, the company recognized that better training was required in the areas of improved safety, performance, and employee innovation and capacity. The isolation faced by the employees was a key driver behind the decision to implement the TRAQS training program in 1999 for e-learning developed by Illuminatus. This on-line training program also features testing through CHALLENGE, a software package compatible with TRAQS learning management system. Process emergency simulation exercises were developed by North Atlantic which are now being used externally. Job-specific technical information is delivered through the local area network (LAN). The keys to success were identified as being: innovative organizational culture; vision and action; executive management support, commitment to learning and employee development; positive work life balance; union cooperation; technology intensive workplace; linking learning with work process and performance management; and, tracking and certification.

  2. Cognitive, Emotional, and Social Processes in Psychosis: Refining Cognitive Behavioral Therapy for Persistent Positive Symptoms

    Science.gov (United States)

    Kuipers, Elizabeth; Garety, Philippa; Fowler, David; Freeman, Daniel; Dunn, Graham; Bebbington, Paul

    2006-01-01

    Psychosis used to be thought of as essentially a biological condition unamenable to psychological interventions. However, more recent research has shown that positive symptoms such as delusions and hallucinations are on a continuum with normality and therefore might also be susceptible to adaptations of the cognitive behavioral therapies found useful for anxiety and depression. In the context of a model of cognitive, emotional, and social processes in psychosis, the latest evidence for the putative psychological mechanisms that elicit and maintain symptoms is reviewed. There is now good support for emotional processes in psychosis, for the role of cognitive processes including reasoning biases, for the central role of appraisal, and for the effects of the social environment, including stress and trauma. We have also used virtual environments to test our hypotheses. These developments have improved our understanding of symptom dimensions such as distress and conviction and also provide a rationale for interventions, which have some evidence of efficacy. Therapeutic approaches are described as follows: a collaborative therapeutic relationship, managing dysphoria, helping service users reappraise their beliefs to reduce distress, working on negative schemas, managing and reducing stressful environments if possible, compensating for reasoning biases by using disconfirmation strategies, and considering the full range of evidence in order to reduce high conviction. Theoretical ideas supported by experimental evidence can inform the development of cognitive behavior therapy for persistent positive symptoms of psychosis. PMID:16885206

  3. NMR structural refinement of a tandem G·A mismatched decamer d(CCAAGATTGG)2 via the hybrid matrix procedure

    International Nuclear Information System (INIS)

    Nikonowicz, E.P.; Meadows, R.P.; Fagan, P.; Gorenstein, D.G.

    1991-01-01

    A complete relaxation matrix approach employing a matrix eigenvalue/eigenvector solution to the Bloch equations is used to evaluate the NMR solution structure of a tandemly positioned G·A double mismatch decamer oligodeoxyribonucleotide duplex, d(CCAAGATTGG) 2 . An iterative refinement method using a hybrid relaxation matrix combined with restrained molecular dynamics calculations is shown to provide structures having good agreement with the experimentally derived structures. Distances incorporated into the MD simulations have been calculated from the relaxation rate matrix evaluated from a hybrid NOESY volume matrix whose elements are obtained from the merging of experimental and calculated NOESY intensities. Starting from both A- and B-DNA and mismatch syn and anti models, it is possible to calculate structures that are in good atomic RMS agreement with each other ( 3.6 angstrom). Importantly, the hybrid matrix derived structures are in excellent agreement with the experimental solution conformation as determined by comparison of the 200-ms simulated and experimental NOESY spectra, while the crystallographic data provide spectra that are grossly different

  4. Common African cooking processes do not affect the aflatoxin binding efficacy of refined calcium montmorillonite clay.

    Science.gov (United States)

    Elmore, Sarah E; Mitchell, Nicole; Mays, Travis; Brown, Kristal; Marroquin-Cardona, Alicia; Romoser, Amelia; Phillips, Timothy D

    2014-03-01

    Aflatoxins are common contaminants of staple crops, such as corn and groundnuts, and a significant cause of concern for food safety and public health in developing countries. Aflatoxin B 1 (AFB 1 ) has been implicated in the etiology of acute and chronic disease in humans and animals, including growth stunting, liver cancer and death. Cost effective and culturally acceptable intervention strategies for the reduction of dietary AFB 1 exposure are of critical need in populations at high risk for aflatoxicosis. Fermented gruels consisting of cornmeal are a common source for such exposure and are consumed by both children and adults in many countries with a history of frequent, high-level aflatoxin exposure. One proposed method to reduce aflatoxins in the diet is to include a selective enterosorbent, Uniform Particle Size NovaSil (UPSN), as a food additive in contaminated foods. For UPSN to be effective in this capacity, it must be stable in complex, acidic mixtures that are often exposed to heat during the process of fermented gruel preparation. Therefore, the objective of the present study was to test the ability of UPSN to sorb aflatoxin while common cooking conditions were applied. The influence of fermentation, heat treatment, acidity, and processing time were investigated with and without UPSN. Analyses were performed using the field-practical Vicam assay with HPLC verification of trends. Our findings demonstrated that UPSN significantly reduced aflatoxin levels (47-100%) in cornmeal, regardless of processing conditions. Upon comparison of each element tested, time appeared to be the primary factor influencing UPSN efficacy. The greatest decreases in AFB 1 were reported in samples allowed to incubate (with or without fermentation) for 72 hrs. This data suggests that addition of UPSN to staple corn ingredients likely to contain aflatoxins would be a sustainable approach to reduce exposure.

  5. Structure of 3 at.% and 9 at.% Si-doped HfO{sub 2} from combined refinement of X-ray and neutron diffraction patterns

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Lili [Department of Materials Science and Engineering, North Carolina State University, NC 27695 (United States); School of Information Science and Technology, Northwest University, Xi' an 710127 (China); Hou, Dong; Usher, Tedi-Marie; Iamsasri, Thanakorn; Fancher, Chris M.; Forrester, Jennifer S. [Department of Materials Science and Engineering, North Carolina State University, NC 27695 (United States); Nishida, Toshikazu [Department of Electrical and Computer Engineering, University of Florida, FL 32611 (United States); Moghaddam, Saeed [Department of Mechanical and Aerospace Engineering, University of Florida, FL 32611 (United States); Jones, Jacob L., E-mail: jacobjones@ncsu.edu [Department of Materials Science and Engineering, North Carolina State University, NC 27695 (United States)

    2015-10-15

    The crystal structure of 3 at.% and 9 at.% Si-doped HfO{sub 2} powder was determined through refinements using X-ray and neutron diffraction patterns. The lattice parameters, atomic positions, dopant occupancy, and the second phase fraction were determined with high precision using a combined full pattern fitting via the Rietveld method. The results show that both 3 at.% and 9 at.% Si-doped HfO{sub 2} powder exhibit the monoclinic crystal structure with P 1 2{sub 1}/c 1 space group. Through the combined refinement, the crystal structure parameters, especially for the positions and occupancies of the lighter atoms, were more precisely determined compared to independent X-ray diffraction refinement. Although the ionic radius of Si{sup 4+} is smaller than Hf{sup 4+}, with increasing Si occupancy, the unit cell volume slightly increases; possible mechanisms for this effect are discussed. Moreover, the refined results provide evidence of the existence of a non-equilibrium phase of Hf{sub x}Si{sub 1−x}O{sub 2}. The second phase (SiO{sub 2}) fraction is determined as 0.17 at.% for 3 at.% Si-doped HfO{sub 2} powders and 1.7 at.% for 9 at.% Si-doped HfO{sub 2} powders. - Highlights: • X-ray and neutron diffraction patterns were used to determine crystal structure. • Results from independent refinements and a combined refinement were compared. • Highly precise structural parameters were obtained by the combined refinement. • Structural data of 3 at.% and 9 at.% Si-doped HfO{sub 2} are provided. • The unit cell volume slightly increases with Si concentration from 3 to 9 at.%.

  6. Software designs of image processing tasks with incremental refinement of computation.

    Science.gov (United States)

    Anastasia, Davide; Andreopoulos, Yiannis

    2010-08-01

    Software realizations of computationally-demanding image processing tasks (e.g., image transforms and convolution) do not currently provide graceful degradation when their clock-cycles budgets are reduced, e.g., when delay deadlines are imposed in a multitasking environment to meet throughput requirements. This is an important obstacle in the quest for full utilization of modern programmable platforms' capabilities since worst-case considerations must be in place for reasonable quality of results. In this paper, we propose (and make available online) platform-independent software designs performing bitplane-based computation combined with an incremental packing framework in order to realize block transforms, 2-D convolution and frame-by-frame block matching. The proposed framework realizes incremental computation: progressive processing of input-source increments improves the output quality monotonically. Comparisons with the equivalent nonincremental software realization of each algorithm reveal that, for the same precision of the result, the proposed approach can lead to comparable or faster execution, while it can be arbitrarily terminated and provide the result up to the computed precision. Application examples with region-of-interest based incremental computation, task scheduling per frame, and energy-distortion scalability verify that our proposal provides significant performance scalability with graceful degradation.

  7. Protein Structure Validation and Refinement Using Chemical Shifts Derived from Quantum Mechanics

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen

    to within 3 A. Furthermore, a fast quantum mechanics based chemical shift predictor was developed together with methodology for using chemical shifts in structure simulations. The developed predictor was used for renement of several protein structures and for reducing the computational cost of quantum...... mechanics / molecular mechanics (QM/MM) computations of chemical shieldings. Several improvements to the predictor is ongoing, where among other things, kernel based machine learning techniques have successfully been used to improve the quantum mechanical level of theory used in the predictions....

  8. Pilot-scale testing of refining process for decontamination of lead

    International Nuclear Information System (INIS)

    Davis, M.V.

    1991-01-01

    Lead at the Idaho National Engineering Laboratory (INEL) is predominantly used for radiation shielding. Lead is a hazardous material. When it becomes radioactively contaminated and can no longer be used as shielding, it becomes a mixed/hazardous radioactive waste. It is then subject to Environmental Protection Agency (EPA) regulations. The regulations require that lead be treated prior to disposal. There is no treatment process that will render lead nonhazardous nor is there a disposal site that will accept lead as a mixed waste. Decontamination of lead is the only alternative. Therefore, DOE-ID has initiated a lead management program to minimize the amount of lead waste generated at the INEL and to decontaminate existing inventories of contaminated lead

  9. Control of Refining Processes on Mid-Distillates by Near Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    Zanier-Szydlowski N.

    1999-07-01

    Full Text Available The purpose of this paper is to demonstrate the accuracy of physicochemical determinations based on equations calculated by multivariate analysis of near infrared spectra which gives access to simultaneous analyses both on-line and off-line. Detailed results concerning the determination of the refractive index at 20°C, the density, the weight% of hydrogen, the % of aromatic carbon, the weight% of mono-, di- and total aromatics and the cetane number on mid-distillates are given in a shorter time than using the conventional approach by standardized methods. It is shown that near infrared spectroscopy combined with chemometrics should allow detailed and precise comparisons of the hydrotreatment process efficiencies.

  10. Solvent refined coal (SRC) process. Annual technical progress report, January 1979-December 1979

    Energy Technology Data Exchange (ETDEWEB)

    1980-11-01

    This report discusses the effects on SRC yields of seven process variables (reactor temperature, SRT, hydrogen partial pressure, recycle ash and coal concentrations, gas velocity and coal type) predicted by second-order regression models developed from a data base containing pilot plant data with both Kentucky and Powhatan coals. The only effect of coal type in the model is a shift in each yield by a constant factor. Although some differences were found between the models developed from the Kentucky data base (1) (which we call Kentucky models) and the pooled coal models, the general conclusions of the previous report are confirmed by the new models and the assumption of similar behavior of the two coals appears to be justified. In some respects the dependence of the yields (MAF coal basis) on variables such as pressure and temperature are clearer than in the previous models. The principal trends which emerge are discussed.

  11. Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics

    DEFF Research Database (Denmark)

    Christensen, Anders Steen; Linnet, Troels Emtekær; Borg, Mikael

    2013-01-01

    We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level...

  12. Crystallographic computing system Jana2006: solution and refinement of twinned structures

    Czech Academy of Sciences Publication Activity Database

    Petříček, Václav; Dušek, Michal; Plášil, Jakub

    2016-01-01

    Roč. 231, č. 10 (2016), s. 583-599 ISSN 2194-4946 R&D Projects: GA ČR GA15-12653S; GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : crystal structure analysis * Jana2006 * twinning Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.179, year: 2016

  13. On Syntactic and Semantic Action Refinement

    NARCIS (Netherlands)

    Goltz, Ursula; Gorrieri, Roberto; Rensink, Arend

    1992-01-01

    The semantic definition of action refinement on labelled event structures is compared with the notion of syntactic substitution,which can be used as another notion of action refiment in a process algebraic setting. This is done by studying a process algebra equipped with the ACP sequential

  14. Single crystal growth and structure refinements of CsMxTe2-xO6 (M = Al, Ga, Ge, In) pyrochlores

    International Nuclear Information System (INIS)

    Siritanon, Theeranun; Sleight, A.W.; Subramanian, M.A.

    2011-01-01

    Graphical abstract: Single crystals of CsM x Te 2-x O 6 pyrochlores with M = Al, Ga, Ge, and In have been grown and structure refinements indicate deviations from ideal stoichiometry presumably related to mixed valency of tellurium. Highlights: → Single crystals of CsM x Te 2-x O 6 pyrochlores with M = Al, Ga, Ge, and In have been grown. → Structure refinements from single crystal X-ray diffraction data confirm e structure. → Deviations from ideal stoichiometry suggest mixed valency of tellurium and hence conductivity. -- Abstract: Single crystals of CsM x Te 2-x O 6 pyrochlores with M = Al, Ga, Ge, and In have been grown from a TeO 2 flux. Structure refinements from single crystal X-ray diffraction data are reported. These results are used to discuss deviations from ideal stoichiometry that result in electronic conductivity presumably related to mixed valency of tellurium.

  15. Refined energetic ordering for sulphate-water (n = 3-6) clusters using high-level electronic structure calculations

    Science.gov (United States)

    Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

    2012-10-01

    This work reports refinements of the energetic ordering of the known low-energy structures of sulphate-water clusters ? (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second-order Møller-Plesset theory. Harmonic zero-point energy (ZPE), included at the B3LYP/6-311 + + G(3df,3pd) level, was found to have a significant effect on the energetic ordering. In fact, we show that the energetic ordering is a result of a delicate balance between the electronic and vibrational energies. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPEs, even alters the global minimum for n = 5. Experiments on deuterated clusters, as well as more sophisticated vibrational calculations, may therefore be quite interesting.

  16. Performance Evaluation of Various STL File Mesh Refining Algorithms Applied for FDM-RP Process

    Science.gov (United States)

    Ledalla, Siva Rama Krishna; Tirupathi, Balaji; Sriram, Venkatesh

    2018-06-01

    Layered manufacturing machines use the stereolithography (STL) file to build parts. When a curved surface is converted from a computer aided design (CAD) file to STL, it results in a geometrical distortion and chordal error. Parts manufactured with this file, might not satisfy geometric dimensioning and tolerance requirements due to approximated geometry. Current algorithms built in CAD packages have export options to globally reduce this distortion, which leads to an increase in the file size and pre-processing time. In this work, different mesh subdivision algorithms are applied on STL file of a complex geometric features using MeshLab software. The mesh subdivision algorithms considered in this work are modified butterfly subdivision technique, loops sub division technique and general triangular midpoint sub division technique. A comparative study is made with respect to volume and the build time using the above techniques. It is found that triangular midpoint sub division algorithm is more suitable for the geometry under consideration. Only the wheel cap part is then manufactured on Stratasys MOJO FDM machine. The surface roughness of the part is measured on Talysurf surface roughness tester.

  17. Two-Phase Flow in Pipes: Numerical Improvements and Qualitative Analysis for a Refining Process

    Directory of Open Access Journals (Sweden)

    Teixeira R.G.D.

    2015-03-01

    Full Text Available Two-phase flow in pipes occurs frequently in refineries, oil and gas production facilities and petrochemical units. The accurate design of such processing plants requires that numerical algorithms be combined with suitable models for predicting expected pressure drops. In performing such calculations, pressure gradients may be obtained from empirical correlations such as Beggs and Brill, and they must be integrated over the total length of the pipe segment, simultaneously with the enthalpy-gradient equation when the temperature profile is unknown. This paper proposes that the set of differential and algebraic equations involved should be solved as a Differential Algebraic Equations (DAE System, which poses a more CPU-efficient alternative to the “marching algorithm” employed by most related work. Demonstrating the use of specific regularization functions in preventing convergence failure in calculations due to discontinuities inherent to such empirical correlations is also a key feature of this study. The developed numerical techniques are then employed to examine the sensitivity to heat-transfer parameters of the results obtained for a typical refinery two-phase flow design problem.

  18. Action Refinement

    NARCIS (Netherlands)

    Gorrieri, R.; Rensink, Arend; Bergstra, J.A.; Ponse, A.; Smolka, S.A.

    2001-01-01

    In this chapter, we give a comprehensive overview of the research results in the field of action refinement during the past 12 years. The different approaches that have been followed are outlined in detail and contrasted to each other in a uniform framework. We use two running examples to discuss

  19. A novel high-temperature commensurate superstructure in a natural bariopyrochlore: A structural study by means of a multiphase crystal structure refinement

    International Nuclear Information System (INIS)

    Bindi, L.; Petricek, V.; Withers, R.L.; Zoppi, M.; Bonazzi, P.

    2006-01-01

    Additional X-ray diffraction effects yielding an eightfold commensurate superstructure [a=20.974(5)A] of the ideal pyrochlore structure were observed after annealing at 873K of a thallium-doped bariopyrochlore single crystal. Electron diffraction indicated the coexistence of two cubic phases, the pyrochlore structure and a new F-centred, cubic phase. The superstructure was solved and refined in the space group F4-bar 3m. The two phases were combined together and refined as independently diffracting to R=0.0628. The resulting unit-cell content is (A,-bar ) 20 Nb 16 Ti 2 O 53 (Z=8), with A=Ba, Tl, Ce, Th. For some atomic positions of the superstructure, third- and fourth-order anharmonic ADP's were used to account for the specific density shape having a continuous character as typical for ionic conductors. There are three distinct clusters in the superstructure, leading to a new structure type no longer strictly of pyrochlore-structure type

  20. Refinement of crystal structures of CaHCl, SrHCl, BaHCl, BaHBr, and BaHI

    International Nuclear Information System (INIS)

    Beck, H.P.; Limmer, A.

    1983-01-01

    The structures of CaHCl, SrHCl, BaHBr, BaHCl, and BaHI have been refined using single crystal data. The comparison of the parameters with the corresponding data of isotypic fluorohalide compounds gives a valuable insight into the bonding interactions in this structure type. (author)

  1. Refinement of crystal structures of CaHCl, SrHCl, BaHCl, BaHBr, and BaHI

    Energy Technology Data Exchange (ETDEWEB)

    Beck, H.P.; Limmer, A. (Erlangen-Nuernberg Univ., Erlangen (Germany, F.R.). Inst. fuer Anorganische Chemie)

    1983-07-01

    The structures of CaHCl, SrHCl, BaHBr, BaHCl, and BaHI have been refined using single crystal data. The comparison of the parameters with the corresponding data of isotypic fluorohalide compounds gives a valuable insight into the bonding interactions in this structure type.

  2. Structural processing for wireless communications

    CERN Document Server

    Lu, Jianhua; Ge, Ning

    2015-01-01

    This brief presents an alternative viewpoint on processing technology for wireless communications based on recent research advances. As a lever in emerging processing technology, the structure perspective addresses the complexity and uncertainty issues found in current wireless applications. Likewise, this brief aims at providing a new prospective to the development of communication technology and information science, while stimulating new theories and technologies for wireless systems with ever-increasing complexity. Readers of this brief may range from graduate students to researchers in related fields.

  3. Structural exploration for the refinement of anticancer matrix metalloproteinase-2 inhibitor designing approaches through robust validated multi-QSARs

    Science.gov (United States)

    Adhikari, Nilanjan; Amin, Sk. Abdul; Saha, Achintya; Jha, Tarun

    2018-03-01

    Matrix metalloproteinase-2 (MMP-2) is a promising pharmacological target for designing potential anticancer drugs. MMP-2 plays critical functions in apoptosis by cleaving the DNA repair enzyme namely poly (ADP-ribose) polymerase (PARP). Moreover, MMP-2 expression triggers the vascular endothelial growth factor (VEGF) having a positive influence on tumor size, invasion, and angiogenesis. Therefore, it is an urgent need to develop potential MMP-2 inhibitors without any toxicity but better pharmacokinetic property. In this article, robust validated multi-quantitative structure-activity relationship (QSAR) modeling approaches were attempted on a dataset of 222 MMP-2 inhibitors to explore the important structural and pharmacophoric requirements for higher MMP-2 inhibition. Different validated regression and classification-based QSARs, pharmacophore mapping and 3D-QSAR techniques were performed. These results were challenged and subjected to further validation to explain 24 in house MMP-2 inhibitors to judge the reliability of these models further. All these models were individually validated internally as well as externally and were supported and validated by each other. These results were further justified by molecular docking analysis. Modeling techniques adopted here not only helps to explore the necessary structural and pharmacophoric requirements but also for the overall validation and refinement techniques for designing potential MMP-2 inhibitors.

  4. Rietveld refinement and electronic structure studies for the Sm2FeMnO6 new complex perovskite

    International Nuclear Information System (INIS)

    Landinez Tellez, D.A.; Munevar, J.A.; Arbey Rodriguez, J.M.; Fajardo, F.; Roa-Rojas, J.

    2008-01-01

    We report synthesis and crystalline structure study of the Sm 2 FeMnO 6 new complex perovskite, by X-ray diffraction experiments and through the application of Rietveld refinement. Results revealed the crystallization of system in a structure given by Pmn21 (no. 31) space group and lattice parameters a=7.621(1) A, b=5.675(3) A and c=5.378(3) A. Ab initio calculations of density of states (DOS) and electronic structure were carried out for this perovskite-like system by the density functional theory (DFT) and using the full-potential linearized augmented plane waves (FP-LAPW) method. All calculations were carried out using spin polarization. Material evidences a conductor-like character, predominantly due to d-xy Fe orbital of the spin down channel. Magnetic response of system has contributions of Fe and Mn spin up orientation. The calculated magnetic moment in cell was 34.48 μ B and the magnetic moment in interstitial was 1.54 μ B

  5. Methods of NMR structure refinement: molecular dynamics simulations improve the agreement with measured NMR data of a C-terminal peptide of GCN4-p1

    Energy Technology Data Exchange (ETDEWEB)

    Dolenc, Jozica [Swiss Federal Institute of Technology, Laboratory of Physical Chemistry, ETH (Switzerland); Missimer, John H.; Steinmetz, Michel O. [Paul Scherrer Institut, Biomolecular Research (Switzerland); Gunsteren, Wilfred F. van, E-mail: wfvgn@igc.phys.chem.ethz.c [Swiss Federal Institute of Technology, Laboratory of Physical Chemistry, ETH (Switzerland)

    2010-07-15

    The C-terminal trigger sequence is essential in the coiled-coil formation of GCN4-p1; its conformational properties are thus of importance for understanding this process at the atomic level. A solution NMR model structure of a peptide, GCN4p16-31, encompassing the GCN4-p1 trigger sequence was proposed a few years ago. Derived using a standard single-structure refinement protocol based on 172 nuclear Overhauser effect (NOE) distance restraints, 14 hydrogen-bond and 11 {phi} torsional-angle restraints, the resulting set of 20 NMR model structures exhibits regular {alpha}-helical structure. However, the set slightly violates some measured NOE bounds and does not reproduce all 15 measured {sup 3}J(H{sub N}-H{sub C{alpha}})-coupling constants, indicating that different conformers of GCN4p16-31 might be present in solution. With the aim to resolve structures compatible with all NOE upper distance bounds and {sup 3}J-coupling constants, we executed several structure refinement protocols employing unrestrained and restrained molecular dynamics (MD) simulations with two force fields. We find that only configurational ensembles obtained by applying simultaneously time-averaged NOE distance and {sup 3}J-coupling constant restraining with either force field reproduce all the experimental data. Additionally, analyses of the simulated ensembles show that the conformational variability of GCN4p16-31 in solution admitted by the available set of 187 measured NMR data is larger than represented by the set of the NMR model structures. The conformations of GCN4p16-31 in solution differ in the orientation not only of the side-chains but also of the backbone. The inconsistencies between the NMR model structures and the measured NMR data are due to the neglect of averaging effects and the inclusion of hydrogen-bond and torsional-angle restraints that have little basis in the primary, i.e. measured NMR data.

  6. Structural refinement and prediction of potential CCR2 antagonists through validated multi-QSAR modeling studies.

    Science.gov (United States)

    Amin, Sk Abdul; Adhikari, Nilanjan; Baidya, Sandip Kumar; Gayen, Shovanlal; Jha, Tarun

    2018-01-03

    Chemokines trigger numerous inflammatory responses and modulate the immune system. The interaction between monocyte chemoattractant protein-1 and chemokine receptor 2 (CCR2) may be the cause of atherosclerosis, obesity, and insulin resistance. However, CCR2 is also implicated in other inflammatory diseases such as rheumatoid arthritis, multiple sclerosis, asthma, and neuropathic pain. Therefore, there is a paramount importance of designing potent and selective CCR2 antagonists despite a number of drug candidates failed in clinical trials. In this article, 83 CCR2 antagonists by Jhonson and Jhonson Pharmaceuticals have been considered for robust validated multi-QSAR modeling studies to get an idea about the structural and pharmacophoric requirements for designing more potent CCR2 antagonists. All these QSAR models were validated and statistically reliable. Observations resulted from different modeling studies correlated and validated results of other ones. Finally, depending on these QSAR observations, some new molecules were proposed that may exhibit higher activity against CCR2.

  7. Synthesis of hydroxyapatite and structural refinement by X-ray diffraction

    International Nuclear Information System (INIS)

    Araujo, Jorge Correa de

    2007-01-01

    A sample of hydroxyapatite was synthesized and its crystalline structure was analyzed by X-ray diffraction by means of the Rietveld method. Two functions were used to fit the peak profiles, modified Voigt (TCHZ) and Pearson VII. The occupational factors and lattice parameters obtained by both models show that the sample does not contain relevant cationic substitutions. The interatomic distances from Ca1 to oxygens O1, O2 and O3 were adequate for a pure hydroxyapatite without defect at site Ca1. Besides, the use of multiple lines in planes (300) and (002) associated with the model Pearson VII resulted in good agreement with the TCHZ model with respect to the size-strain effects with an ellipsoidal shape of crystallites. In conclusion, the procedures adopted in the synthesis of hydroxyapatite produced a pure and crystalline material. The experimental results of transmission electron microscopy confirmed the predicted shape of crystals. (author)

  8. Linearly Refined Session Types

    Directory of Open Access Journals (Sweden)

    Pedro Baltazar

    2012-11-01

    Full Text Available Session types capture precise protocol structure in concurrent programming, but do not specify properties of the exchanged values beyond their basic type. Refinement types are a form of dependent types that can address this limitation, combining types with logical formulae that may refer to program values and can constrain types using arbitrary predicates. We present a pi calculus with assume and assert operations, typed using a session discipline that incorporates refinement formulae written in a fragment of Multiplicative Linear Logic. Our original combination of session and refinement types, together with the well established benefits of linearity, allows very fine-grained specifications of communication protocols in which refinement formulae are treated as logical resources rather than persistent truths.

  9. Architectural Refinement for the Design of Survivable Systems

    National Research Council Canada - National Science Library

    Ellison, Robert

    2001-01-01

    ...; that is, have no central administration and no unified security policy. The survivable architecture refinement is an iterative risk-driven process which adopts the structure of Boehm's Spiral Model Boehm 88...

  10. New Insights on Degumming and Bleaching Process Parameters on The Formation of 3-Monochloropropane-1,2-Diol Esters and Glycidyl Esters in Refined, Bleached, Deodorized Palm Oil.

    Science.gov (United States)

    Sim, Biow Ing; Muhamad, Halimah; Lai, Oi Ming; Abas, Faridah; Yeoh, Chee Beng; Nehdi, Imededdine Arbi; Khor, Yih Phing; Tan, Chin Ping

    2018-04-01

    This paper examines the interactions of degumming and bleaching processes as well as their influences on the formation of 3-monochloropropane-1,2-diol esters (3-MCPDE) and glycidyl esters in refined, bleached and deodorized palm oil by using D-optimal design. Water degumming effectively reduced the 3-MCPDE content up to 50%. Acid activated bleaching earth had a greater effect on 3-MCPDE reduction compared to natural bleaching earth and acid activated bleaching earth with neutral pH, indicating that performance and adsorption capacities of bleaching earth are the predominant factors in the removal of esters, rather than its acidity profile. The combination of high dosage phosphoric acid during degumming with the use of acid activated bleaching earth eliminated almost all glycidyl esters during refining. Besides, the effects of crude palm oil quality was assessed and it was found that the quality of crude palm oil determines the level of formation of 3-MCPDE and glycidyl esters in palm oil during the high temperature deodorization step of physical refining process. Poor quality crude palm oil has strong impact towards 3-MCPDE and glycidyl esters formation due to the intrinsic components present within. The findings are useful to palm oil refining industry in choosing raw materials as an input during the refining process.

  11. Analysis of Microstructure Refinement During Single-Pass and Multi-Pass Friction Stir Processing of Nial Propeller Bronze

    Science.gov (United States)

    2010-09-01

    material. For example, tool steel can be used in aluminum, but tungsten-based alloys should be used in copper and titanium based alloys. The material...many other alloys such as copper, nickel, titanium, magnesium, and steels . In addition, each processed alloy had other material characteristics that... bainitic transformation is also possible. The martencite is a B2 structure with a lattice parameter of 2.85±0.03Å [8]. The B2 structure is a BCC structure

  12. Refinement of Structural Leads for Centrally Acting Oxime Reactivators of Phosphylated Cholinesterases*

    Science.gov (United States)

    Radić, Zoran; Sit, Rakesh K.; Kovarik, Zrinka; Berend, Suzana; Garcia, Edzna; Zhang, Limin; Amitai, Gabriel; Green, Carol; Radić, Božica; Fokin, Valery V.; Sharpless, K. Barry; Taylor, Palmer

    2012-01-01

    We present a systematic structural optimization of uncharged but ionizable N-substituted 2-hydroxyiminoacetamido alkylamine reactivators of phosphylated human acetylcholinesterase (hAChE) intended to catalyze the hydrolysis of organophosphate (OP)-inhibited hAChE in the CNS. Starting with the initial lead oxime RS41A identified in our earlier study and extending to the azepine analog RS194B, reactivation rates for OP-hAChE conjugates formed by sarin, cyclosarin, VX, paraoxon, and tabun are enhanced severalfold in vitro. To analyze the mechanism of intrinsic reactivation of the OP-AChE conjugate and penetration of the blood-brain barrier, the pH dependence of the oxime and amine ionizing groups of the compounds and their nucleophilic potential were examined by UV-visible spectroscopy, 1H NMR, and oximolysis rates for acetylthiocholine and phosphoester hydrolysis. Oximolysis rates were compared in solution and on AChE conjugates and analyzed in terms of the ionization states for reactivation of the OP-conjugated AChE. In addition, toxicity and pharmacokinetic studies in mice show significantly improved CNS penetration and retention for RS194B when compared with RS41A. The enhanced intrinsic reactivity against the OP-AChE target combined with favorable pharmacokinetic properties resulted in great improvement of antidotal properties of RS194B compared with RS41A and the standard peripherally active oxime, 2-pyridinealdoxime methiodide. Improvement was particularly noticeable when pretreatment of mice with RS194B before OP exposure was combined with RS194B reactivation therapy after the OP insult. PMID:22343626

  13. Spanish Refining

    International Nuclear Information System (INIS)

    Lores, F.R.

    2001-01-01

    An overview of petroleum refining in Spain is presented (by Repsol YPF) and some views on future trends are discussed. Spain depends heavily on imports. Sub-headings in the article cover: sources of crude imports, investments and logistics and marketing, -detailed data for each are shown diagrammatically. Tables show: (1) economic indicators (e.g. total GDP, vehicle numbers and inflation) for 1998-200; (2) crude oil imports for 1995-2000; (3) oil products balance for 1995-2000; (4) commodities demand, by product; (5) refining in Spain in terms of capacity per region; (6) outlets in Spain and other European countries in 2002 and (7) sales distribution channel by product

  14. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

    Energy Technology Data Exchange (ETDEWEB)

    Machesky, Michael L. [Illinois State Water Survey, Champaign, IL; Predota, M. [University of South Bohemia, Czech Republic; Wesolowski, David J [ORNL

    2008-01-01

    The detailed solvation structure at the (110) surface of rutile ({alpha}-TiO{sub 2}) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 {angstrom} of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 {+-} 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH{sub znpc} values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH{sub znpc} value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 {+-} 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic

  15. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

    International Nuclear Information System (INIS)

    Machesky, Michael L.; Predota, M.; Wesolowski, David J.

    2008-01-01

    The detailed solvation structure at the (110) surface of rutile (α-TiO 2 ) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 (angstrom) of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 ± 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH znpc values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH znpc value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 ± 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic strength. Additionally, the H

  16. Proceedings of the DGMK-conference 'Chances for innovative processes at the interface between refining and petrochemistry'. Authors' manuscripts

    Energy Technology Data Exchange (ETDEWEB)

    Emig, G; Gallei, E; Luecke, B; Weitkamp, J [eds.

    2002-07-01

    The latest developments in the field of petrochemical refining are reviewed in 37 papers. Main topics are catalysts developments for various chemical reactions, ionic liquids, zeolite and metal catalysts. (uke)

  17. Computational prediction of the refinement of oxide agglomerates in a physical conditioning process for molten aluminium alloy

    International Nuclear Information System (INIS)

    Tong, M; Jagarlapudi, S C; Browne, D J; Patel, J B; Stone, I C; Fan, Z

    2015-01-01

    Physically conditioning molten scrap aluminium alloys using high shear processing (HSP) was recently found to be a promising technology for purification of contaminated alloys. HSP refines the solid oxide agglomerates in molten alloys, so that they can act as sites for the nucleation of Fe-rich intermetallic phases which can subsequently be removed by the downstream de-drossing process. In this paper, a computational modelling for predicting the evolution of size of oxide clusters during HSP is presented. We used CFD to predict the macroscopic flow features of the melt, and the resultant field predictions of temperature and melt shear rate were transferred to a population balance model (PBM) as its key inputs. The PBM is a macroscopic model that formulates the microscopic agglomeration and breakage of a population of a dispersed phase. Although it has been widely used to study conventional deoxidation of liquid metal, this is the first time that PBM has been used to simulate the melt conditioning process within a rotor/stator HSP device. We employed a method which discretizes the continuous profile of size of the dispersed phase into a collection of discrete bins of size, to solve the governing population balance equation for the size of agglomerates. A finite volume method was used to solve the continuity equation, the energy equation and the momentum equation. The overall computation was implemented mainly using the FLUENT module of ANSYS. The simulations showed that there is a relatively high melt shear rate between the stator and sweeping tips of the rotor blades. This high shear rate leads directly to significant fragmentation of the initially large oxide aggregates. Because the process of agglomeration is significantly slower than the breakage processes at the beginning of HSP, the mean size of oxide clusters decreases very rapidly. As the process of agglomeration gradually balances the process of breakage, the mean size of oxide clusters converges to a

  18. Computational prediction of the refinement of oxide agglomerates in a physical conditioning process for molten aluminium alloy

    Science.gov (United States)

    Tong, M.; Jagarlapudi, S. C.; Patel, J. B.; Stone, I. C.; Fan, Z.; Browne, D. J.

    2015-06-01

    Physically conditioning molten scrap aluminium alloys using high shear processing (HSP) was recently found to be a promising technology for purification of contaminated alloys. HSP refines the solid oxide agglomerates in molten alloys, so that they can act as sites for the nucleation of Fe-rich intermetallic phases which can subsequently be removed by the downstream de-drossing process. In this paper, a computational modelling for predicting the evolution of size of oxide clusters during HSP is presented. We used CFD to predict the macroscopic flow features of the melt, and the resultant field predictions of temperature and melt shear rate were transferred to a population balance model (PBM) as its key inputs. The PBM is a macroscopic model that formulates the microscopic agglomeration and breakage of a population of a dispersed phase. Although it has been widely used to study conventional deoxidation of liquid metal, this is the first time that PBM has been used to simulate the melt conditioning process within a rotor/stator HSP device. We employed a method which discretizes the continuous profile of size of the dispersed phase into a collection of discrete bins of size, to solve the governing population balance equation for the size of agglomerates. A finite volume method was used to solve the continuity equation, the energy equation and the momentum equation. The overall computation was implemented mainly using the FLUENT module of ANSYS. The simulations showed that there is a relatively high melt shear rate between the stator and sweeping tips of the rotor blades. This high shear rate leads directly to significant fragmentation of the initially large oxide aggregates. Because the process of agglomeration is significantly slower than the breakage processes at the beginning of HSP, the mean size of oxide clusters decreases very rapidly. As the process of agglomeration gradually balances the process of breakage, the mean size of oxide clusters converges to a

  19. Basic effects of pulp refining on fiber properties--a review.

    Science.gov (United States)

    Gharehkhani, Samira; Sadeghinezhad, Emad; Kazi, Salim Newaz; Yarmand, Hooman; Badarudin, Ahmad; Safaei, Mohammad Reza; Zubir, Mohd Nashrul Mohd

    2015-01-22

    The requirement for high quality pulps which are widely used in paper industries has increased the demand for pulp refining (beating) process. Pulp refining is a promising approach to improve the pulp quality by changing the fiber characteristics. The diversity of research on the effect of refining on fiber properties which is due to the different pulp sources, pulp consistency and refining equipment has interested us to provide a review on the studies over the last decade. In this article, the influence of pulp refining on structural properties i.e., fibrillations, fine formation, fiber length, fiber curl, crystallinity and distribution of surface chemical compositions is reviewed. The effect of pulp refining on electrokinetic properties of fiber e.g., surface and total charges of pulps is discussed. In addition, an overview of different refining theories, refiners as well as some tests for assessing the pulp refining is presented. Copyright © 2014 Elsevier Ltd. All rights reserved.

  20. Analyses of magnetic structures and nuclear-density distribution by the structure-refinement and three-dimensional visualization systems RIETAN-FP-VENUS

    International Nuclear Information System (INIS)

    Izumi, Fujio; Momma, Koichi

    2010-01-01

    We have been developing a multi-purpose pattern-fitting system RIETAN-FP and a three-dimensional visualization system VENUS, which have been extensively used for structure refinements of various metal and inorganic materials from neutron powder diffraction data. At first, their outlines and the history of their developments are shortly looked back. The second part describes procedures for analyzing collinear magnetic structures with the combination of VESTA in the VENUS system and RIETAN-FP by taking BiCoO 3 for instance. Finally, a new C++ program, Dysnomia, for the maximum entropy method is introduced with emphasis on its new features. Dysnomia excels its predecessor, PRIMA, in computation speed, memory efficiency, scalability, and reliability. In particular, addition of a normal-distribution constraint is effective in obtaining nuclear-density distribution that is physically and chemically reasonable. (author)

  1. Effect of Grain Refinement on Structure Evolution, “Floating” Grains, and Centerline Macrosegregation in Direct-Chill Cast AA2024 Alloy Billets

    NARCIS (Netherlands)

    Nadella, R.; Eskin, D.G.; Katgerman, L.

    2007-01-01

    Direct-chill (DC) cast billets 192 mm in diameter of an Al-Cu-Mg alloy were examined in detail with the aim to reveal the effects of grain refining (GR) and casting speed on structure, “floating” grains, and centerline macrosegregation. Experimental results show that grain size and dendrite arm

  2. Refinement of the crystal structure of lead titanate with different degrees of imperfection of cationic and anionic sublattices by the Rietveld method

    International Nuclear Information System (INIS)

    Akimov, A.I.; Savchuk, G.K.; Rubtsov, V.A.; Letko, A.K.

    2003-01-01

    The parameters of the crystal structure of lead titanate with different degrees of imperfection of the anionic and cationic sublattices are refined by the Rietveld method. The experiments are carried out on a DRON-4 diffractometer (CuK α radiation; 20 deg. d 5.0-6.0%

  3. Numerical analysis of impurity separation from waste salt by investigating the change of concentration at the interface during zone refining process

    Science.gov (United States)

    Choi, Ho-Gil; Shim, Moonsoo; Lee, Jong-Hyeon; Yi, Kyung-Woo

    2017-09-01

    The waste salt treatment process is required for the reuse of purified salts, and for the disposal of the fission products contained in waste salt during pyroprocessing. As an alternative to existing fission product separation methods, the horizontal zone refining process is used in this study for the purification of waste salt. In order to evaluate the purification ability of the process, three-dimensional simulation is conducted, considering heat transfer, melt flow, and mass transfer. Impurity distributions and decontamination factors are calculated as a function of the heater traverse rate, by applying a subroutine and the equilibrium segregation coefficient derived from the effective segregation coefficients. For multipass cases, 1d solutions and the effective segregation coefficient obtained from three-dimensional simulation are used. In the present study, the topic is not dealing with crystal growth, but the numerical technique used is nearly the same since the zone refining technique was just introduced in the treatment of waste salt from nuclear power industry because of its merit of simplicity and refining ability. So this study can show a new application of single crystal growth techniques to other fields, by taking advantage of the zone refining multipass possibility. The final goal is to achieve the same high degree of decontamination in the waste salt as in zone freezing (or reverse Bridgman) method.

  4. Refining the structural framework of the Khimti Khola region, east-central Nepal Himalaya, using quartz textures and c-axis fabrics

    Science.gov (United States)

    Larson, Kyle P.

    2018-02-01

    New quartz texture and c-axis fabric data from across the Paleoproterozoic Ulleri-Phaplu-Melung orthogneiss in the Khimti Khola region of east central Nepal provide new constraints on the internal structural framework of the Himalaya that help shed light on the convergence accommodation processes active in the upper portion of the crust during orogenesis. These data outline a strain history that varies across the unit. Deformation near the base of the unit occurred at ∼605 (±50) °C with evidence of significant static recrystallization and recovery preserved in quartz, whereas deformation near the top of the unit occurred at ∼540 (±50) ˚C with quartz characterized by dynamic recrystallization mechanisms. The strength of the quartz c-axis fabrics follows a similar spatial pattern, with those from near the top of the unit recording stronger fabrics than those measured from lower in the unit. Together, these data are interpreted to indicate strain localization, possibly at progressively lower temperature, near the top of the Ulleri-Phaplu-Melung orthogneiss. This interpretation is consistent with cooling ages that indicate the upper boundary of the unit coincides with an out-of-sequence shear zone. This study not only provides a structural characterization of the shear zone, helping to refine the kinematic framework of this portion of the Himalaya, but also confirms the utility of fabric strength analysis in deciphering strain localization within pervasively deformed rocks.

  5. A Multiscale Adaptive Mesh Refinement Approach to Architectured Steel Specification in the Design of a Frameless Stressed Skin Structure

    DEFF Research Database (Denmark)

    Nicholas, Paul; Stasiuk, David; Nørgaard, Esben

    2015-01-01

    This paper describes the development of a modelling approach for the design and fabrication of an incrementally formed, stressed skin metal structure. The term incremental forming refers to a progression of localised plastic deformation to impart 3D form onto a 2D metal sheet, directly from 3D...... design data. A brief introduction presents this fabrication concept, as well as the context of structures whose skin plays a significant structural role. Existing research into ISF privileges either the control of forming parameters to minimise geometric deviation, or the more accurate measurement...... of the impact of the forming process at the scale of the grain. But to enhance structural performance for architectural applications requires that both aspects are considered synthetically. We demonstrate a mesh-based approach that incorporates critical parameters at the scales of structure, element...

  6. Effect of the strain-induced melt activation (SIMA) process on the tensile properties of a new developed super high strength aluminum alloy modified by Al-5Ti-1B grain refiner

    Energy Technology Data Exchange (ETDEWEB)

    Haghparast, Amin [School of Mechanical Engineering, College of Engineering, University of Tehran, Tehran (Iran, Islamic Republic of); Nourimotlagh, Masoud [Young Researchers Club, Dareshahr Branch, Islamic Azad university (Iran, Islamic Republic of); Alipour, Mohammad, E-mail: Alipourmo@ut.ac.ir [School of Metallurgy and Materials Engineering, University of Tehran, Tehran (Iran, Islamic Republic of)

    2012-09-15

    In this study, the effect of Al-5Ti-1B grain refiners and modified strain-induced melt activation process on an Al-Zn-Mg-Cu alloy was studied. The optimum level of Ti was found to be 0.1 wt.%. The specimens subjected to deformation ratio of 40% (at 300 Degree-Sign C) and various heat treatment times (10-40 min) and temperature (550-600 Degree-Sign C) regimes were characterized in this study. Reheating condition to obtain a fine globular microstructure was optimized. Microstructural examinations were conducted by optical and scanning electron microscopy coupled with an energy dispersive spectrometry. The optimum temperature and time in strain-induced melt activation process are 575 Degree-Sign C and 20 min, respectively. T6 heat treatment including quenching to room temperature and aging at 120 Degree-Sign C for 24 h was employed to reach to the maximum strength. Significant improvements in mechanical properties were obtained with the addition of grain refiner combined with T6 heat treatment. After the T6 heat treatment, the average tensile strength increased from 283 MPa to 587 and 332 MPa to 617 for samples refined with 2 wt.% Al-5Ti-1B before and after strain-induced melt activation process and extrusion process, respectively. Ultimate strength of Ti-refined specimens without SIMA process has a lower value than globular microstructure specimens after SIMA and extrusion process. - Highlights: Black-Right-Pointing-Pointer The effect of Al-5Ti-1B on the aluminum alloy produced by SIMA process was studied. Black-Right-Pointing-Pointer Al-5Ti-1B is an effective in reducing the grain and reagent fine microstructure. Black-Right-Pointing-Pointer Reheating condition to obtain a fine globular microstructure was optimized. Black-Right-Pointing-Pointer The optimum temperature and time in SIMA process are 575 Degree-Sign C and 20 min respectively. Black-Right-Pointing-Pointer UTS of globular structure specimens have a more value than Ti-refined specimens.

  7. Implementation of a Web-Based Organ Donation Educational Intervention: Development and Use of a Refined Process Evaluation Model

    Science.gov (United States)

    Harker, Laura; Bamps, Yvan; Flemming, Shauna St. Clair; Perryman, Jennie P; Thompson, Nancy J; Patzer, Rachel E; Williams, Nancy S DeSousa; Arriola, Kimberly R Jacob

    2017-01-01

    Background The lack of available organs is often considered to be the single greatest problem in transplantation today. Internet use is at an all-time high, creating an opportunity to increase public commitment to organ donation through the broad reach of Web-based behavioral interventions. Implementing Internet interventions, however, presents challenges including preventing fraudulent respondents and ensuring intervention uptake. Although Web-based organ donation interventions have increased in recent years, process evaluation models appropriate for Web-based interventions are lacking. Objective The aim of this study was to describe a refined process evaluation model adapted for Web-based settings and used to assess the implementation of a Web-based intervention aimed to increase organ donation among African Americans. Methods We used a randomized pretest-posttest control design to assess the effectiveness of the intervention website that addressed barriers to organ donation through corresponding videos. Eligible participants were African American adult residents of Georgia who were not registered on the state donor registry. Drawing from previously developed process evaluation constructs, we adapted reach (the extent to which individuals were found eligible, and participated in the study), recruitment (online recruitment mechanism), dose received (intervention uptake), and context (how the Web-based setting influenced study implementation) for Internet settings and used the adapted model to assess the implementation of our Web-based intervention. Results With regard to reach, 1415 individuals completed the eligibility screener; 948 (67.00%) were determined eligible, of whom 918 (96.8%) completed the study. After eliminating duplicate entries (n=17), those who did not initiate the posttest (n=21) and those with an invalid ZIP code (n=108), 772 valid entries remained. Per the Internet protocol (IP) address analysis, only 23 of the 772 valid entries (3.0%) were

  8. Implementation of a Web-Based Organ Donation Educational Intervention: Development and Use of a Refined Process Evaluation Model.

    Science.gov (United States)

    Redmond, Nakeva; Harker, Laura; Bamps, Yvan; Flemming, Shauna St Clair; Perryman, Jennie P; Thompson, Nancy J; Patzer, Rachel E; Williams, Nancy S DeSousa; Arriola, Kimberly R Jacob

    2017-11-30

    The lack of available organs is often considered to be the single greatest problem in transplantation today. Internet use is at an all-time high, creating an opportunity to increase public commitment to organ donation through the broad reach of Web-based behavioral interventions. Implementing Internet interventions, however, presents challenges including preventing fraudulent respondents and ensuring intervention uptake. Although Web-based organ donation interventions have increased in recent years, process evaluation models appropriate for Web-based interventions are lacking. The aim of this study was to describe a refined process evaluation model adapted for Web-based settings and used to assess the implementation of a Web-based intervention aimed to increase organ donation among African Americans. We used a randomized pretest-posttest control design to assess the effectiveness of the intervention website that addressed barriers to organ donation through corresponding videos. Eligible participants were African American adult residents of Georgia who were not registered on the state donor registry. Drawing from previously developed process evaluation constructs, we adapted reach (the extent to which individuals were found eligible, and participated in the study), recruitment (online recruitment mechanism), dose received (intervention uptake), and context (how the Web-based setting influenced study implementation) for Internet settings and used the adapted model to assess the implementation of our Web-based intervention. With regard to reach, 1415 individuals completed the eligibility screener; 948 (67.00%) were determined eligible, of whom 918 (96.8%) completed the study. After eliminating duplicate entries (n=17), those who did not initiate the posttest (n=21) and those with an invalid ZIP code (n=108), 772 valid entries remained. Per the Internet protocol (IP) address analysis, only 23 of the 772 valid entries (3.0%) were within Georgia, and only 17 of those

  9. Indian refining industry

    International Nuclear Information System (INIS)

    Singh, I.J.

    2002-01-01

    The author discusses the history of the Indian refining industry and ongoing developments under the headings: the present state; refinery configuration; Indian capabilities for refinery projects; and reforms in the refining industry. Tables lists India's petroleum refineries giving location and capacity; new refinery projects together with location and capacity; and expansion projects of Indian petroleum refineries. The Indian refinery industry has undergone substantial expansion as well as technological changes over the past years. There has been progressive technology upgrading, energy efficiency, better environmental control and improved capacity utilisation. Major reform processes have been set in motion by the government of India: converting the refining industry from a centrally controlled public sector dominated industry to a delicensed regime in a competitive market economy with the introduction of a liberal exploration policy; dismantling the administered price mechanism; and a 25 year hydrocarbon vision. (UK)

  10. Refining Nodes and Edges of State Machines

    DEFF Research Database (Denmark)

    Hallerstede, Stefan; Snook, Colin

    2011-01-01

    State machines are hierarchical automata that are widely used to structure complex behavioural specifications. We develop two notions of refinement of state machines, node refinement and edge refinement. We compare the two notions by means of examples and argue that, by adopting simple conventions...... refinement theory and UML-B state machine refinement influences the style of node refinement. Hence we propose a method with direct proof of state machine refinement avoiding the detour via Event-B that is needed by UML-B....

  11. Perspectival Structure and Vestibular Processing

    DEFF Research Database (Denmark)

    Alsmith, Adrian John Tetteh

    2016-01-01

    I begin by contrasting a taxonomic approach to the vestibular system with the structural approach I take in the bulk of this commentary. I provide an analysis of perspectival structure. Employing that analysis and following the structural approach, I propose three lines of empirical investigation...

  12. Local structure in LaMnO3 and CaMnO3 perovskites: A quantitative structural refinement of Mn K-edge XANES data

    International Nuclear Information System (INIS)

    Monesi, C.; Meneghini, C.; Bardelli, F.; Benfatto, M.; Mobilio, S.; Manju, U.; Sarma, D.D.

    2005-01-01

    Hole-doped perovskites such as La 1-x Ca x MnO 3 present special magnetic and magnetotransport properties, and it is commonly accepted that the local atomic structure around Mn ions plays a crucial role in determining these peculiar features. Therefore experimental techniques directly probing the local atomic structure, like x-ray absorption spectroscopy (XAS), have been widely exploited to deeply understand the physics of these compounds. Quantitative XAS analysis usually concerns the extended region [extended x-ray absorption fine structure (EXAFS)] of the absorption spectra. The near-edge region [x-ray absorption near-edge spectroscopy (XANES)] of XAS spectra can provide detailed complementary information on the electronic structure and local atomic topology around the absorber. However, the complexity of the XANES analysis usually prevents a quantitative understanding of the data. This work exploits the recently developed MXAN code to achieve a quantitative structural refinement of the Mn K-edge XANES of LaMnO 3 and CaMnO 3 compounds; they are the end compounds of the doped manganite series La x Ca 1-x MnO 3 . The results derived from the EXAFS and XANES analyses are in good agreement, demonstrating that a quantitative picture of the local structure can be obtained from XANES in these crystalline compounds. Moreover, the quantitative XANES analysis provides topological information not directly achievable from EXAFS data analysis. This work demonstrates that combining the analysis of extended and near-edge regions of Mn K-edge XAS spectra could provide a complete and accurate description of Mn local atomic environment in these compounds

  13. Optimization bitumen-based upgrading and refining schemes

    Energy Technology Data Exchange (ETDEWEB)

    Munteanu, M.; Chen, J. [National Centre for Upgrading Technology, Devon, AB (Canada); Natural Resources Canada, Devon, AB (Canada). CanmetENERGY

    2009-07-01

    This poster highlighted the results of a study in which the entire refining scheme for Canadian bitumen as feedstocks was modelled and simulated under different process configurations, operating conditions and product structures. The aim of the study was to optimize the economic benefits, product quality and energy use under a range of operational scenarios. Optimal refining schemes were proposed along with process conditions for existing refinery configurations and objectives. The goal was to provide guidelines and information for upgrading and refining process design and retrofitting. Critical steps were identified with regards to the upgrading process. It was concluded that the information obtained from this study would lead to significant improvement in process performance and operations, and in reducing the capital cost for building new upgraders and refineries. The simulation results provided valuable information for increasing the marketability of bitumen, reducing greenhouse gas emissions and other environmental impacts associated with bitumen upgrading and refining. tabs., figs.

  14. Determination of the populations and structures of multiple conformers in an ensemble from NMR data: Multiple-copy refinement of nucleic acid structures using floating weights

    International Nuclear Information System (INIS)

    Goerler, Adrian; Ulyanov, Nikolai B.; James, Thomas L.

    2000-01-01

    A new algorithm is presented for determination of structural conformers and their populations based on NMR data. Restrained Metropolis Monte Carlo simulations or restrained energy minimizations are performed for several copies of a molecule simultaneously. The calculations are restrained with dipolar relaxation rates derived from measured NOE intensities via complete relaxation matrix analysis. The novel feature of the algorithm is that the weights of individual conformers are determined in every refinement step, by the quadratic programming algorithm, in such a way that the restraint energy is minimized. Its design ensures that the calculated populations of the individual conformers are based only on experimental restraints. Presence of internally inconsistent restraints is the driving force for determination of distinct multiple conformers. The method is applied to various simulated test systems. Conformational calculations on nucleic acids are carried out using generalized helical parameters with the program DNAminiCarlo. From different mixtures of A- and B-DNA, minor fractions as low as 10% could be determined with restrained energy minimization. For B-DNA with three local conformers (C2'-endo, O4'-exo, C3'-endo), the minor O4'-exo conformer could not be reliably determined using NOE data typically measured for DNA. The other two conformers, C2'-endo and C3'-endo, could be reproduced by Metropolis Monte Carlo simulated annealing. The behavior of the algorithm in various situations is analyzed, and a number of refinement protocols are discussed. Prior to application of this algorithm to each experimental system, it is suggested that the presence of internal inconsistencies in experimental data be ascertained. In addition, because the performance of the algorithm depends on the type of conformers involved and experimental data available, it is advisable to carry out test calculations with simulated data modeling each experimental system studied

  15. Simultaneous use of solution NMR and X-ray data in REFMAC5 for joint refinement/detection of structural differences

    Energy Technology Data Exchange (ETDEWEB)

    Rinaldelli, Mauro; Ravera, Enrico; Calderone, Vito; Parigi, Giacomo [University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino (Finland) (Italy); University of Florence, Via della Lastruccia 3, 50019 Sesto Fiorentino (Finland) (Italy); Murshudov, Garib N., E-mail: garib@mrc-lmb.cam.ac.uk [MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge Biomedical Campus, Cambridge CB2 0QH (United Kingdom); Luchinat, Claudio, E-mail: garib@mrc-lmb.cam.ac.uk [University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino (Finland) (Italy); University of Florence, Via della Lastruccia 3, 50019 Sesto Fiorentino (Finland) (Italy)

    2014-04-01

    Paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and diamagnetic residual dipolar couplings can now be used in the program REFMAC5 from CCP4 as structural restraints together with X-ray crystallographic data. These NMR restraints can reveal differences between solid state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. The program REFMAC5 from CCP4 was modified to allow the simultaneous use of X-ray crystallographic data and paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and/or diamagnetic residual dipolar couplings. Incorporation of these long-range NMR restraints in REFMAC5 can reveal differences between solid-state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. Since NMR and X-ray data are complementary, when a single structure is consistent with both sets of data and still maintains reasonably ‘ideal’ geometries, the reliability of the derived atomic model is expected to increase. The program was tested on five different proteins: the catalytic domain of matrix metalloproteinase 1, GB3, ubiquitin, free calmodulin and calmodulin complexed with a peptide. In some cases the joint refinement produced a single model consistent with both sets of observations, while in other cases it indicated, outside the experimental uncertainty, the presence of different protein conformations in solution and in the solid state.

  16. Simultaneous use of solution NMR and X-ray data in REFMAC5 for joint refinement/detection of structural differences

    International Nuclear Information System (INIS)

    Rinaldelli, Mauro; Ravera, Enrico; Calderone, Vito; Parigi, Giacomo; Murshudov, Garib N.; Luchinat, Claudio

    2014-01-01

    Paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and diamagnetic residual dipolar couplings can now be used in the program REFMAC5 from CCP4 as structural restraints together with X-ray crystallographic data. These NMR restraints can reveal differences between solid state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. The program REFMAC5 from CCP4 was modified to allow the simultaneous use of X-ray crystallographic data and paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and/or diamagnetic residual dipolar couplings. Incorporation of these long-range NMR restraints in REFMAC5 can reveal differences between solid-state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. Since NMR and X-ray data are complementary, when a single structure is consistent with both sets of data and still maintains reasonably ‘ideal’ geometries, the reliability of the derived atomic model is expected to increase. The program was tested on five different proteins: the catalytic domain of matrix metalloproteinase 1, GB3, ubiquitin, free calmodulin and calmodulin complexed with a peptide. In some cases the joint refinement produced a single model consistent with both sets of observations, while in other cases it indicated, outside the experimental uncertainty, the presence of different protein conformations in solution and in the solid state

  17. Preciscavanje otpadnih voda u postupcima prerade i flegmatizacije eksploziva / Refining of waste waters in processes of manufacturing and coating of high explosives

    Directory of Open Access Journals (Sweden)

    Mirjana Anđelković-Lukić

    2002-03-01

    Full Text Available U radu su prikazani tehnološki postupci prerade (flegmatizacije eksploziva pri kojima dolazi do zagađenja okoline otpadnim vodama. Prikazani su neki od načina prerade otpadnih voda pre nego što se ispuste u javne vodotokove. / The paper deals with production processes of manufacturing and coating Ugh explosives which pollute environment with waste waters. Some methods of refining waste waters before letting them into open water current are presented.

  18. Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO3 using magnetic structure factors and magnetic Compton profiles data.

    Science.gov (United States)

    Gueddida, Saber; Yan, Zeyin; Kibalin, Iurii; Voufack, Ariste Bolivard; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Gillon, Béatrice; Gillet, Jean-Michel

    2018-04-28

    In this paper, we propose a simple cluster model with limited basis sets to reproduce the unpaired electron distributions in a YTiO 3 ferromagnetic crystal. The spin-resolved one-electron-reduced density matrix is reconstructed simultaneously from theoretical magnetic structure factors and directional magnetic Compton profiles using our joint refinement algorithm. This algorithm is guided by the rescaling of basis functions and the adjustment of the spin population matrix. The resulting spin electron density in both position and momentum spaces from the joint refinement model is in agreement with theoretical and experimental results. Benefits brought from magnetic Compton profiles to the entire spin density matrix are illustrated. We studied the magnetic properties of the YTiO 3 crystal along the Ti-O 1 -Ti bonding. We found that the basis functions are mostly rescaled by means of magnetic Compton profiles, while the molecular occupation numbers are mainly modified by the magnetic structure factors.

  19. Neutron Powder Diffraction and Constrained Refinement

    DEFF Research Database (Denmark)

    Pawley, G. S.; Mackenzie, Gordon A.; Dietrich, O. W.

    1977-01-01

    The first use of a new program, EDINP, is reported. This program allows the constrained refinement of molecules in a crystal structure with neutron diffraction powder data. The structures of p-C6F4Br2 and p-C6F4I2 are determined by packing considerations and then refined with EDINP. Refinement is...

  20. Structural modelling, refinement and possible formation mechanism of a 4M.sub.3./sub. non-MDO ferriphlogopite (Ruiz Peak volcano)

    Czech Academy of Sciences Publication Activity Database

    Pignatelli, I.; Dušek, Michal; De Titta, G.; Nespolo, M.

    2011-01-01

    Roč. 23, č. 1 (2011), s. 73-84 ISSN 0935-1221 Grant - others:AV ČR(CZ) AP0701 Program:Akademická prémie - Praemium Academiae Institutional research plan: CEZ:AV0Z10100521 Keywords : mica polytypism * ferriphlogopite * non-MDO polytype * PID analysis * OD character * structural refinement * charge distribution Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.486, year: 2011

  1. Crystal structure redetermination of ε-Ni.sub.3./sub.Si.sub.2./sub. from a single nanowire by dynamical refinement of precession electron diffraction data

    Czech Academy of Sciences Publication Activity Database

    Correa, Cinthia Antunes; Klementová, Mariana; Dřínek, Vladislav; Kopeček, Jaromír; Palatinus, Lukáš

    2016-01-01

    Roč. 672, Jul (2016), s. 505-509 ISSN 0925-8388 R&D Projects: GA ČR GA13-25747S Institutional support: RVO:68378271 ; RVO:67985858 Keywords : precession electron diffraction tomography * structure determination * nanowire * dynamical refinement Subject RIV: BM - Solid Matter Physics ; Magnetism; CA - Inorganic Chemistry (UCHP-M) OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.); Inorganic and nuclear chemistry (UCHP-M) Impact factor: 3.133, year: 2016

  2. Evaluation report on the development of high-function ultrathin film for new oil refining process; Shinsekiyu seisei process ni kakawaru kinosei chousumaku no kaihatsu

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2001-03-01

    This evaluation committee report covers the project entitled 'Development of high-function ultrathin film for new oil refining process' which was under way for three years from fiscal 1998 through 2000. The evaluation committee is so designed that researchers outside the organization responsible for the project performs an objective and impartial evaluation of the national project concerned as to its objective, goal, plan, operation, implementation system, rate of progress toward achievement, and the significance of the results achieved. The committee aims to disclose to the taxpayer the actualities of State-run research and development projects by making them transparent to people's eyes, which is one of the duties of the committee, and to elevate the value of the research results by impartially and duly evaluating them. In this report, the outlines of the project and of the obtained research results are introduced in Chapter 1, and then the details of the evaluation of the project are described in Chapter 2. It is stated that the organic/inorganic laminate membrane fabrication technology utilizing low temperature TiO{sub 2} film formation is evaluated high. It is also stated that the effect of the analysis and evaluation technology is expected to spread and find its use in various industrial fields. (NEDO)

  3. Panorama 2012 - Refining 2030

    International Nuclear Information System (INIS)

    Marion, Pierre; Saint-Antonin, Valerie

    2011-11-01

    The major uncertainty characterizing the global energy landscape impacts particularly on transport, which remains the virtually-exclusive bastion of the oil industry. The industry must therefore respond to increasing demand for mobility against a background marked by the emergence of alternatives to oil-based fuels and the need to reduce emissions of pollutants and greenhouse gases (GHG). It is in this context that the 'Refining 2030' study conducted by IFP Energies Nouvelles (IFPEN) forecasts what the global supply and demand balance for oil products could be, and highlights the type and geographical location of the refinery investment required. Our study shows that the bulk of the refining investment will be concentrated in the emerging countries (mainly those in Asia), whilst the areas historically strong in refining (Europe and North America) face reductions in capacity. In this context, the drastic reduction in the sulphur specification of bunker oil emerges as a structural issue for European refining, in the same way as increasingly restrictive regulation of refinery CO 2 emissions (quotas/taxation) and the persistent imbalance between gasoline and diesel fuels. (authors)

  4. Unambiguous Determination of Intermolecular Hydrogen Bond of NMR Structure by Molecular Dynamics Refinement Using All-Atom Force Field and Implicit Solvent Model

    International Nuclear Information System (INIS)

    Jee, Jun Goo

    2010-01-01

    It has been shown that AMD refinement is very useful for defining an intermolecular hydrogen bond in NMR structure calculation. The refined structure also provides a clue for explaining the pH dependence in Ub and UIM complexes. As reported by Choi et al., serine-mediated hydrogen bonds are the third most populated hydrogen bonds found in protein-protein intermolecular interactions, after the backbone-backbone and backbone-aspartate ones. The abundance imposes the requirement of an method to determine the interface of protein-protein complexes. The precise geometry is particularly important in the complex structures between Ub and UBDs. Ub recognizes various targets with the same surface, where both hydrophobic and hydrophobic interactions are involved. Hence, the details of the hydrophilic interactions are necessary to find the common binding modes. The structure determination of a biomolecule by NMR depends heavily on the distance restraints derived by the NOE cross peaks that are observed between two protons within 6 A through space. Therefore, the existence of the NOE peaks and their correct assignments to two corresponding protons are essential for an accurate and precise structure determination. Recent developments of NOE assignment and calculation algorithms have enabled the determination of protein 3D structures without any manual interpretation, provided chemical shifts are assigned in most atoms and sufficient NOE peaks exist. Along with these advances, the necessity of determining complicated structures such as complexes is increasing

  5. [Effects of oil-refining microbes (genus Acinetobacter) on cytogenetical structures of human lymphocytes in cell cultures].

    Science.gov (United States)

    Il'inskikh, N N; Il'inskikh, E N; Il'inskikh, I N

    2012-01-01

    The objective of this study was to assess ability of oil-refining bacteria Acinetobacter calcoaceticus and A. valentis to induce karyopathological abnormalities and chromosomal aberrations in human lymphocyte cultures. It was found that the cultures infected with A. calcoaceticus showed significantly high frequencies of cytogenetical effects and chromosomal aberrant cells as compared to the intact cultures and cultures infected with A. valentis. The most of chromosomal aberrations, mainly chromatid aberrations, were located in 1 and 2 chromosomes. Moreover, the aberrations were detected in some specific chromosome areas. Abnormalities of mitotic cell division and nucleus morphology were determined in lymphocyte cultures infected with A. calcoaceticus. There were found significantly high frequencies of cells with micronuclei, nucleus protrusions, anaphase or metaphase chromosome and chromosomal fragments lagging as well as multipolar and C-mitoses. Thus, the oil-refining bacteria A. calcoaceticus in contrast to A. valentis demonstrated strong genotoxic effects in human lymphocyte cultures in vitro.

  6. Impact of operating variables on re-refining of vehicle waste oil to base-oil by acid-clay process

    International Nuclear Information System (INIS)

    Durrani, H.A.; Panhwar, M.I.; Kazi, R.A.

    2009-01-01

    A large volume of waste oil is generated each year as the number of vehicles in the country is increasing every day. This used lubricant oil constitutes a serious pollution problem. It easily be converted as a resource depending on the manners of utilization and management. This paper compares various end uses of waste oil and develops technology by which basic properties of the base oil can be regained. An experimental setup (Experimental rig) of acid-clay method was used to regain waste oil collected and number of experiments were conducted by varying different process variables. The impacts of the operating variables on the quality of re-refined oil are also discussed. The recovery of re-refined base oil was found in between 44-49%. (author)

  7. Organizational structure in process-based organizations

    NARCIS (Netherlands)

    Vanhaverbeke, W.P.M.; Torremans, H.P.M.

    1999-01-01

    This paper investigates the role of the organization structure in process-based organizations. We argue that companies cannot be designed upon organizational processes only or that process management can be simply imposed as an additional structural dimension on top of the existing functional or

  8. Flexibility of Data-driven Process Structures

    NARCIS (Netherlands)

    Muller, Dominic; Reichert, Manfred; Herbst, Joachim; Eder, Johann; Dustdar, Schahram

    2006-01-01

    The coordination of complex process structures is a fundamental task for enterprises, such as in the automotive industry. Usually, such process structures consist of several (sub-)processes whose execution must be coordinated and synchronized. Effecting this manually is both ineffective and

  9. Study of the crystallite size of nitrosylpentacyanoferrate through refinement of structures; Estudio del tamano de cristalita de nitrosilpentacianoferratos mediante refinamiento de estructuras

    Energy Technology Data Exchange (ETDEWEB)

    Jimenez G, J.A.; Yee M, H.T. [ESFM-IPN, 07738 Mexico D.F. (Mexico); Balmaceda E, J. [IIM-UNAM, 04510 Mexico D.F. (Mexico); Reguera R, E. [CICATA-IPN, Av. Legaria 694, 11500 Mexico D.F. (Mexico)

    2006-07-01

    The development reached in the instrumentation and in the computer science of the diffraction of rays X, it has enlarged the reach of the method of powders considerably, in the resolution of crystalline structures of polycrystalline material converting it in a potent tool that, attended by spectroscopic techniques, it allows the fine characterization to atomic scale of having been accustomed to crystalline. In the thesis it is developed an effective methodology of determination of the crystallite size and structural refinement starting from data of diffraction of powders, based on the use of the equation of Sherrer for the estimate of the crystallite size and the method of Rietveld for the structural refinement; supplemented with the employment of the spectroscopic methods (IR and Moessbauer). The combined use of these techniques in the structural study of having been accustomed to crystalline lens of high complexity provides a novel and advanced work. The estimate of the crystallite size, it has been little explored to study accustomed to crystalline such as the pentacyanonitrosyl ferrates. One of the reasons for the which have intended to study the glass size in these structures it is due to that the molecular materials have attracted the attention of the international scientific community for their promissory properties in fields so diverse as: the absorption, desorption and separation of gases among others. Of the entreated information by means of databases and articles of scientific popularization were refined the structures of two compounds (NPCo and NPNi) obtained by powders diffraction; offering the possibility to develop a titled work: 'Physical description of the desorption of the water in nano structured material of nitrosyl penta cyano ferrates' which is carried out in parallel way to this thesis. This tools supplemented with the spectroscopic methods, potent the reach of the methods of diffraction of powders for the structural study of having

  10. Structural Rietveld refinement and vibrational study of MgCr{sub x}Fe{sub 2−x}O{sub 4} spinel ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Sabri, K. [Laboratoire des Sciences et technique de l’Environnement et de la Valorisation, département de Génie des Procédés, Université de Mostaganem, Mostaganem (Algeria); Rais, A., E-mail: amrais@yahoo.com [Laboratoire des Sciences et technique de l’Environnement et de la Valorisation, département de Génie des Procédés, Université de Mostaganem, Mostaganem (Algeria); Taibi, K. [Laboratoire de Science et Génie des Matériaux, USTHB, Alger, Algéria (Algeria); Moreau, M.; Ouddane, B. [Laboratory of LASIR Spectrochemistry, University of Science and Technology, 59650 Villeneuve d’Ascq (France); Addou, A. [Laboratoire des Sciences et technique de l’Environnement et de la Valorisation, département de Génie des Procédés, Université de Mostaganem, Mostaganem (Algeria)

    2016-11-15

    Spinel ferrites with the general formula MgCr{sub x}Fe{sub 2−x}O{sub 4} (0≤x≤1) were synthesized by the standard ceramic technique and characterized by X-ray diffraction. The XRD patterns confirmed that the mixed ferrite samples are in the cubic spinel structure which is further validated by Rietveld refinement in the space group Fd3m. The crystal structure and cell parameters were refined by Rietveld analysis. The vibrational study was achieved using Fourier Transform-InfraRed (FT-IR) and Raman spectroscopy. From FT-IR band frequencies, the force constants K{sub t} and K{sub o} , for tetrahedral (A) and octahedral (B) sites respectively, have been calculated and discussed with the trend of bond lengths obtained from Rietveld refinement. For all compositions, Raman spectra revealed the five active modes showing the vibration of O{sup 2−} ions at both the A-site and B-site ions. The frequencies trend with chromium content of both FT-IR and Raman spectra showed a shift toward higher values for all modes.

  11. Rietveld refinement of the structures of 1.0 C-S-H and 1.5 C-S-H

    KAUST Repository

    Battocchio, Francesco

    2012-11-01

    Low-Q region Rietveld analyses were performed on C-S-H synchrotron XRD patterns, using the software MAUD. Two different crystal structures of tobermorite 11 Å were used as a starting model: monoclinic ordered Merlino tobermorite, and orthorhombic disordered Hamid tobermorite. Structural modifications were required to adapt the structures to the chemical composition and the different interlayer spacing of the C-S-H samples. Refinement of atomic positions was done by using special constraints called fragments that maintain interatomic distances and orientations within atomic polyhedra. Anisotropic crystallite size refinement showed that C-S-H has a nanocrystalline disordered structure with a preferred direction of elongation of the nanocrystallites in the plane of the Ca interlayer. The quality of the fit showed that the monoclinic structure gives a more adequate representation of C-S-H, whereas the disordered orthorhombic structure can be considered a more realistic model if the lack of long-range order of the silica chain along the c-direction is assumed. © 2012 Elsevier Ltd. All rights reserved.

  12. Bigraphical Refinement

    DEFF Research Database (Denmark)

    Perrone, Gian David; Debois, Søren; Hildebrandt, Thomas

    2012-01-01

    We propose a mechanism for the vertical refinement of bigraphical reactive systems, based upon a mechanism for limiting observations and utilising the underlying categorical structure of bigraphs. We present a motivating example to demonstrate that the proposed notion of refinement is sensible...... with respect to the theory of bigraphical reactive systems; and we propose a sufficient condition for guaranteeing the existence of a safety-preserving vertical refinement. We postulate the existence of a complimentary notion of horizontal refinement for bigraphical agents, and finally we discuss the...

  13. Cry1A(b)16 toxin from Bacillus thuringiensis: Theoretical refinement of three-dimensional structure and prediction of peptides as molecular markers for detection of genetically modified organisms.

    Science.gov (United States)

    Plácido, Alexandra; Coelho, Andreia; Abreu Nascimento, Lucas; Gomes Vasconcelos, Andreanne; Fátima Barroso, Maria; Ramos-Jesus, Joilson; Costa, Vladimir; das Chagas Alves Lima, Francisco; Delerue-Matos, Cristina; Martins Ramos, Ricardo; Marani, Mariela M; Roberto de Souza de Almeida Leite, José

    2017-07-01

    Transgenic maize produced by the insertion of the Cry transgene into its genome became the second most cultivated crop worldwide. Cry gene from Bacillus thuringiensis kurstaki expresses protein derivatives of crystalline endotoxins which confer insect resistance onto the maize crop. Mandatory labeling of processed food containing or made by genetically modified organisms is in force in many countries, so, it is very urgent to develop fast and practical methods for GMO identification, for example, biosensors. In the absence of an available empirical structure of Cry1A(b)16 protein, a theoretical model was effectively generated, in this work, by homology modeling and molecular dynamics simulations based on two available homologous protein structures. Molecular dynamics simulations were carried out to refine the selected model, and an analysis of its global structure was performed. The refined models of Cry1A(b)16 showed a standard fold and structural characteristics similar to those seen in Bacillus thuringiensis Cry1A(a) insecticidal toxin and Bacillus thuringiensis serovar kurstaki Cry1A(c) toxin. After in silico analysis of Cry1A(b)16, two immunoreactive candidate peptides were selected and specific polyclonal antibodies were produced resulting in antibody-peptide interaction. Biosensing devices are expected to be developed for detection of the Cry1A(b) protein as a marker of transgenic maize in food. Proteins 2017; 85:1248-1257. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  14. Processing of hierarchical syntactic structure in music.

    Science.gov (United States)

    Koelsch, Stefan; Rohrmeier, Martin; Torrecuso, Renzo; Jentschke, Sebastian

    2013-09-17

    Hierarchical structure with nested nonlocal dependencies is a key feature of human language and can be identified theoretically in most pieces of tonal music. However, previous studies have argued against the perception of such structures in music. Here, we show processing of nonlocal dependencies in music. We presented chorales by J. S. Bach and modified versions in which the hierarchical structure was rendered irregular whereas the local structure was kept intact. Brain electric responses differed between regular and irregular hierarchical structures, in both musicians and nonmusicians. This finding indicates that, when listening to music, humans apply cognitive processes that are capable of dealing with long-distance dependencies resulting from hierarchically organized syntactic structures. Our results reveal that a brain mechanism fundamental for syntactic processing is engaged during the perception of music, indicating that processing of hierarchical structure with nested nonlocal dependencies is not just a key component of human language, but a multidomain capacity of human cognition.

  15. Materials refining on the Moon

    Science.gov (United States)

    Landis, Geoffrey A.

    2007-05-01

    Oxygen, metals, silicon, and glass are raw materials that will be required for long-term habitation and production of structural materials and solar arrays on the Moon. A process sequence is proposed for refining these materials from lunar regolith, consisting of separating the required materials from lunar rock with fluorine. The fluorine is brought to the Moon in the form of potassium fluoride, and is liberated from the salt by electrolysis in a eutectic salt melt. Tetrafluorosilane produced by this process is reduced to silicon by a plasma reduction stage; the fluorine salts are reduced to metals by reaction with metallic potassium. Fluorine is recovered from residual MgF and CaF2 by reaction with K2O.

  16. Structural and Process Quality of Danish Preschools

    DEFF Research Database (Denmark)

    Slot, Pauline Louise; Bleses, Dorthe; Justice, Laura M.

    2018-01-01

    Structural quality in childcare centers is considered a precondition for process quality, which in turn is related to children’s outcomes. However, the evidence on relations between structural and process quality is mixed. Moreover, despite strong theoretical claims, empirical evidence supporting...

  17. Effect of molybdenum addition on aluminium grain refined by titanium on its metallurgical and mechanical characteristics in the as cast condition and after pressing by the equal angular channel process

    International Nuclear Information System (INIS)

    Zaid, A. I. O.; Atieh, A. M.

    2013-01-01

    Aluminium and its alloys are versatile materials which are widely used in industrial and engineering applications due to their attractive characteristics. However, they solidify in columnar structure which tends to reduce their surface quality and mechanical strength. It is therefore, grain refined by grain refiners i.e. titanium or titanium+boron. The equal angular channel pressing, ECAP, process is a recent method for producing severe plastic deformation in materials. In this research work, the effect of addition of molybdenum either alone or in the presence of titanium to commercially pure aluminium on microstructure and mechanical behaviour is investigated in two conditions; first, in the as cast condition, and second after pressing by the ECAP process at room temperature. It was found that addition of Ti alone at a rate of 0.15 percentage weight to commercially pure Al resulted in grain refining of microstructure and a grain size of 91 meu m was obtained. However, after pressing by the ECAP process further refinement was achieved and the grain size was reduced to 18 meu m. Addition of Mo alone to aluminium at a rate of 0.1 percentage resulted in grain size of 76 meu m in the as cast condition and 32 meu m after pressing by the ECAP process. The combination of the two elements Ti and Mo together resulted in 48 meu m grain size in the as cast condition, compared to 40 meu m after pressing by the ECAP process. Furthermore, it was found that in the as cast condition: addition of Ti alone to Al resulted in enhancement of its mechanical behaviour by an increase of 5.2 percentage increase in its flow stress at 20 percentage true strain, whereas addition of Mo either alone or in the presence of Ti resulted in decrease of its flow stress at 20 percentage by 9 percentage and 5.6 percentage respectively. However, after pressing by ECAP: it was found that addition of Ti or Mo either alone or together to Al resulted in increase of its flow stress at 20 percentage strain by

  18. Effect of molybdenum addition on aluminium grain refined by titanium on its metallurgical and mechanical characteristics in the as cast condition and after pressing by the equal angular channel process

    International Nuclear Information System (INIS)

    Zaid, A I O; Atieh, A M

    2014-01-01

    Aluminium and its alloys are versatile materials which are widely used in industrial and engineering applications due to their attractive characteristics. However, they solidify in columnar structure which tends to reduce their surface quality and mechanical strength. It is therefore, grain refined by grain refiners i.e. titanium or titanium+boron. The equal angular channel pressing, ECAP, process is a recent method for producing severe plastic deformation in materials. In this research work, the effect of addition of molybdenum either alone or in the presence of titanium to commercially pure aluminium on microstructure and mechanical behaviour is investigated in two conditions; first, in the as cast condition, and second after pressing by the ECAP process at room temperature. It was found that addition of Ti alone at a rate of 0.15% weight to commercially pure Al resulted in grain refining of microstructure and a grain size of 91μm was obtained. However, after pressing by the ECAP process further refinement was achieved and the grain size was reduced to 18μm. Addition of Mo alone to aluminium at a rate of 0.1% resulted in grain size of 76μm in the as cast condition and 32μm after pressing by the ECAP process. The combination of the two elements Ti and Mo together resulted in 48μm grain size in the as cast condition, compared to 40μm after pressing by the ECAP process. Furthermore, it was found that in the as cast condition: addition of Ti alone to Al resulted in enhancement of its mechanical behaviour by an increase of 5.2% increase in its flow stress at 20% true strain, whereas addition of Mo either alone or in the presence of Ti resulted in decrease of its flow stress at 20% by 9% and 5.6% respectively. However, after pressing by ECAP: it was found that addition of Ti or Mo either alone or together to Al resulted in increase of its flow stress at 20 % strain by the following percentages 5.49, 4.74 and 10.3% respectively

  19. Structures of Ta22W4O67 and Ta74W6O203. Pt. 1. Refined structural models using synchrotron radiation

    International Nuclear Information System (INIS)

    Schmid, S.

    1995-01-01

    The crystal structures of Ta 22 W 4 O 67 [M r = 5788.19, a = 6.1485 (5), b = 47.6205 (12), c = 3.8559 (3) A, γ = 90.04 (1) , space group = C112/m (non-standard setting), Z = 1, D x = 8.513 g cm -3 , F(000) = 2438] and Ta 74 W 6 O 203 [M r = 17741.06, a = 6.1664 (5), b = 29.2717 (14), c = 3.8731 (2) A, space group = Pbam (no. 55), Z = 0.2, D x = 8.428 g cm -3 , F(000) 1494] were determined using synchrotron radiation at four different wavelengths below the Ta L III edge [λ = 1.2741 (-146 eV), λ = 1.2586 (-26 eV), λ = 1.2571 (-14 eV) and λ = 1.2563 A (-8 eV)]. The collection of data immediately below the Ta L III edge at -8 eV enabled resolution of Ta and W of up to eight electrons, which assisted in the refinement of Ta/W ordering for both structures. Bond valence arguments have been used to locate oxygen vacancies required by the formulae. From the largest data set for Ta 22 W 4 O 67 (λ = 1.2741 A), a final value of 0.0481 for R 1 = Σ parallel F obs (h)vertical stroke - vertical stroke F calc (h) parallel /Σvertical stroke F obs (h)vertical stroke was obtained for 3082 unmerged reflections with I(h) > 3σ[I(h)] and for Ta 74 W 6 O 203 (λ = 1.2563 A) a final value of 0.0571 for R 1 was obtained for 5675 unmerged reflections. The two structures are described from a conventional polyhedral perspective as 13- and 8-times superstructures occurring in the solid solution (1-x)Ta 2 O 5 xWO 3 , 0 ≤ x ≤ 0.267. (orig.)

  20. Niobium-base grain refiner for aluminium

    International Nuclear Information System (INIS)

    Silva Pontes, P. da; Robert, M.H.; Cupini, N.L.

    1980-01-01

    A new chemical grain refiner for aluminium has been developed, using inoculation of a niobium-base compound. When a bath of molten aluminium is inoculated whith this refiner, an intermetallic aluminium-niobium compound is formed which acts as a powerful nucleant, producing extremely fine structure comparable to those obtained by means of the traditional grain refiner based on titanium and boron. It was found that the refinement of the structure depends upon the weight percentage of the new refiner inoculated as well as the time of holding the bath after inoculation and before pouring, but mainly on the inoculating temperature. (Author) [pt

  1. Crystal structure refinement and microwave dielectric properties of new low dielectric loss AZrNb2O8 (A: Mn, Zn, Mg and Co) ceramics

    International Nuclear Information System (INIS)

    Ramarao, S.D.; Murthy, V.R.K.

    2013-01-01

    Graphical abstract: -- The effects of substituting different cations (Mn, Zn, Mg and Co) at the A-site of AZrNb 2 O 8 compounds on structural parameters such as packing fraction and B-site octahedral distortion were studied using X-ray powder diffraction in conjunction with Rietveld refinement. Variations in the dielectric constant (ε r ) were explained by the ionic polarizability of the compositions. The quality factor (Q × f) and temperature coefficient of resonant frequency (τ f ) were correlated with the packing fraction and B-site octahedral distortions (δ) in these compositions, respectively

  2. Refining mineral oils

    Energy Technology Data Exchange (ETDEWEB)

    1946-07-05

    A process is described refining raw oils such as mineral oils, shale oils, tar, their fractions and derivatives, by extraction with a selected solvent or a mixture of solvents containing water, forming a solvent more favorable for the hydrocarbons poor in hydrogen than for hydrocarbons rich in hydrogen, this process is characterized by the addition of an aiding solvent for the water which can be mixed or dissolved in the water and the solvent or in the dissolving mixture and increasing in this way the solubility of the water in the solvent or the dissolving mixture.

  3. South Korea - oil refining overview

    International Nuclear Information System (INIS)

    Hayes, D.

    1999-01-01

    Following the economic problems of the 1990s, the petroleum refining industry of South Korea underwent much involuntary restructuring in 1999 with respect to takeovers and mergers and these are discussed. The demand for petroleum has now pretty well recovered. The reasons for fluctuating prices in the 1990s, how the new structure should be cushioned against changes in the future, and the potential for South Korea to export refined petroleum, are all discussed

  4. Characterization and process development for the selective removal of Sn, Sb, and As from anode slime obtained from electrolytic copper refining

    Directory of Open Access Journals (Sweden)

    Steinlechner S.

    2018-01-01

    Full Text Available The aim of this work was to develop a process for the removal of Sn, Sb and As from anode slime out of copper refinery to disburden a subsequent pyrometallurgical processing for precious metals refinement. For this reason, a detailed literature survey was conducted, followed by a characterization to find the present compounds/alloys and their morphology. A newly developed process concept for the separate extraction of the afore mentioned three target metals was developed and verified by leaching experiments, combined with thermodynamic calculations on their behavior under varying conditions. In this context, the influence of leaching temperature, alkalinity of leaching solution, and solid-liquid ration were evaluated on the extraction yields of Sn, As, and Sb, as well as how to exploit these findings to obtain separate streams enriched in the respective metals.

  5. Structure, processing, and properties of potatoes

    Science.gov (United States)

    Lloyd, Isabel K.; Kolos, Kimberly R.; Menegaux, Edmond C.; Luo, Huy; McCuen, Richard H.; Regan, Thomas M.

    1992-06-01

    The objective of this experiment and lesson intended for high school students in an engineering or materials science course or college freshmen is to demonstrate the relation between processing, structure, and thermodynamic and physical properties. The specific objectives are to show the effect of structure and structural changes on thermodynamic properties (specific heat) and physical properties (compressive strength); to illustrate the first law of thermodynamics; to compare boiling a potato in water with cooking it in a microwave in terms of the rate of structural change and the energy consumed to 'process' the potato; and to demonstrate compression testing.

  6. Structure, processing, and properties of potatoes

    Science.gov (United States)

    Lloyd, Isabel K.; Kolos, Kimberly R.; Menegaux, Edmond C.; Luo, Huy; Mccuen, Richard H.; Regan, Thomas M.

    1992-01-01

    The objective of this experiment and lesson intended for high school students in an engineering or materials science course or college freshmen is to demonstrate the relation between processing, structure, and thermodynamic and physical properties. The specific objectives are to show the effect of structure and structural changes on thermodynamic properties (specific heat) and physical properties (compressive strength); to illustrate the first law of thermodynamics; to compare boiling a potato in water with cooking it in a microwave in terms of the rate of structural change and the energy consumed to 'process' the potato; and to demonstrate compression testing.

  7. Hirshfeld atom refinement.

    Science.gov (United States)

    Capelli, Silvia C; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

    2014-09-01

    Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly-l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree-Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints - even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu's), all other structural parameters agree within less than 2 csu's. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å(2) as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements - an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.

  8. Soy Sauce Residue Oil Extracted by a Novel Continuous Phase Transition Extraction under Low Temperature and Its Refining Process.

    Science.gov (United States)

    Zhao, Lichao; Zhang, Yong; He, Liping; Dai, Weijie; Lai, Yingyi; Yao, Xueyi; Cao, Yong

    2014-04-09

    On the basis of previous single-factor experiments, extraction parameters of soy sauce residue (SSR) oil extracted using a self-developed continuous phase transition extraction method at low temperature was optimized using the response surface methodology. The established optimal conditions for maximum oil yield were n-butane solvent, 0.5 MPa extraction pressure, 45 °C temperature, 62 min extraction time, and 45 mesh raw material granularity. Under these conditions, the actual yield was 28.43% ± 0.17%, which is relatively close to the predicted yield. Meanwhile, isoflavone was extracted from defatted SSR using the same method, but the parameters and solvent used were altered. The new solvent was 95% (v/v) ethanol, and extraction was performed under 1.0 MPa at 60 °C for 90 min. The extracted isoflavones, with 0.18% ± 0.012% yield, mainly comprised daidzein and genistein, two kinds of aglycones. The novel continuous phase transition extraction under low temperature could provide favorable conditions for the extraction of nonpolar or strongly polar substances. The oil physicochemical properties and fatty acids compositions were analyzed. Results showed that the main drawback of the crude oil was the excess of acid value (AV, 63.9 ± 0.1 mg KOH/g) and peroxide value (POV, 9.05 ± 0.3 mmol/kg), compared with that of normal soybean oil. However, through molecular distillation, AV and POV dropped to 1.78 ± 0.12 mg KOH/g and 5.9 ± 0.08 mmol/kg, respectively. This refined oil may be used as feedstuff oil.

  9. Preparation and characterization of semi-refined kappa carrageenan-based edible film for nano coating application on minimally processed food

    Science.gov (United States)

    Manuhara, Godras Jati; Praseptiangga, Danar; Muhammad, Dimas Rahadian Aji; Maimuni, Bawani Hindami

    2016-02-01

    Shorter and easier processing of semi-refined kappa carrageenan extracted from Euchema cottonii red seaweed result in cheaper price of the polysaccharide. In this study, edible film was prepared from the semi-refined carrageenan without any salt addition. The effect of the carrageenan concentration (1.0, 1.5, and 2.0% w/v) on physical and mechanical properties of the edible film was studied. Edible film thickness and tensile strength increased but elongation at break and water vapor transmission rate (WVTR) decreased as the concentration increased. Based on the characteristic of the edible film, formulation using 2% carrageenan was recommended. The edible film demonstrated the characteristic as follow: 0.054 mm thickness, 21.14 MPa tensile strength, 12.36% elongation at break, and 9.56 g/m2.hour WVTR. It was also noted the carrageenan-based edible film indicated potential physical and mechanical characteristics for nano coating applications on minimally processed food.

  10. Two-dimensional 1H and 31P NMR spectra and restrained molecular dynamics structure of an oligodeoxyribonucleotide duplex refined via a hybrid relaxation matrix procedure

    International Nuclear Information System (INIS)

    Powers, R.; Jones, C.R.; Gorenstein, D.G.

    1990-01-01

    Assignment of the 1H and 31P resonances of a decamer DNA duplex, d(CGCTTAAGCG)2 was determined by two-dimensional COSY, NOESY and 1H-31P Pure Absorption phase Constant time (PAC) heteronuclear correlation spectroscopy. The solution structure of the decamer was calculated by an iterative hybrid relaxation matrix method combined with NOESY-distance restrained molecular dynamics. The distances from the 2D NOESY spectra were calculated from the relaxation rate matrix which were evaluated from a hybrid NOESY volume matrix comprising elements from the experiment and those calculated from an initial structure. The hybrid matrix-derived distances were then used in a restrained molecular dynamics procedure to obtain a new structure that better approximates the NOESY spectra. The resulting partially refined structure was then used to calculate an improved theoretical NOESY volume matrix which is once again merged with the experimental matrix until refinement is complete. JH3'-P coupling constants for each of the phosphates of the decamer were obtained from 1H-31P J-resolved selective proton flip 2D spectra. By using a modified Karplus relationship the C4'-C3'-O3'-P torsional angles were obtained. Comparison of the 31P chemical shifts and JH3'-P coupling constants of this sequence has allowed a greater insight into the various factors responsible for 31P chemical shift variations in oligonucleotides. It also provides an important probe of the sequence-dependent structural variation of the deoxyribose phosphate backbone of DNA in solution. These correlations are consistent with the hypothesis that changes in local helical structure perturb the deoxyribose phosphate backbone. The variation of the 31P chemical shift, and the degree of this variation from one base step to the next is proposed as a potential probe of local helical conformation within the DNA double helix

  11. Amplitude structure of off-shell processes

    International Nuclear Information System (INIS)

    Fearing, H.W.; Goldstein, G.R.; Moravcsik, M.J.

    1984-01-01

    The structure of M matrices, or scattering amplitudes, and of potentials for off-shell processes is discussed with the objective of determining how one can obtain information on off-shell amplitudes of a process in terms of the physical observables of a larger process in which the first process is embedded. The procedure found is inevitably model dependent, but within a particular model for embedding, a determination of the physically measurable amplitudes of the larger process is able to yield a determination of the off-shell amplitudes of the embedded process

  12. Structural refinement of Nd[Fe(CN)6].4H2O and study of NdFeO3 obtained by its oxidative thermal decomposition at very low temperatures

    International Nuclear Information System (INIS)

    Navarro, M. Carolina; Pannunzio-Miner, Elisa V.; Pagola, Silvina; Gomez, M. Ines; Carbonio, Raul E.

    2005-01-01

    The crystal structure of Nd[Fe(CN) 6 ].4H 2 O has been refined by Rietveld analysis using high resolution synchrotron powder X-ray diffraction data. It belonged to the orthorhombic crystal system, Cmcm space group, with cell parameters: a=7.473952(1)A, b=12.919104(2)A and c=13.800549(2)A. The change in space group from P6 3 /m which is observed in the pentahydrates (LnFe(CN) 6 .5H 2 O) to Cmcm in the tetrahydrates has been analyzed to be a consequence of the change in 9-fold coordination of Nd 3+ in the pentahydrates to 8-fold coordination in the tetrahydrates, which changes the Nd 3+ environment from tricapped trigonal prism to a distorted tricapped trigonal prism or square antiprism. Its decomposition process in air to produce NdFeO 3 has been followed by thermogravimetric and differential thermal analysis, IR spectroscopy and laboratory powder XRD. We found that it is possible to synthesize crystalline NdFeO 3 at temperatures as low as 380 o C and refine the structure of single phase crystalline NdFeO 3 synthesized by this method at 600 deg. C

  13. Grain refinement of aluminum and its alloys

    International Nuclear Information System (INIS)

    Zaid, A.I.O.

    2001-01-01

    Grain refinement of aluminum and its alloys by the binary Al-Ti and Ternary Al-Ti-B master alloys is reviewed and discussed. The importance of grain refining to the cast industry and the parameters affecting it are presented and discussed. These include parameters related to the cast, parameters related to the grain refining alloy and parameters related to the process. The different mechanisms, suggested in the literature for the process of grain refining are presented and discussed, from which it is found that although the mechanism of refining by the binary Al-Ti is well established the mechanism of grain refining by the ternary Al-Ti-B is still a controversial matter and some research work is still needed in this area. The effect of the addition of other alloying elements in the presence of the grain refiner on the grain refining efficiency is also reviewed and discussed. It is found that some elements e.g. V, Mo, C improves the grain refining efficiency, whereas other elements e.g. Cr, Zr, Ta poisons the grain refinement. Based on the parameters affecting the grain refinement and its mechanism, a criterion for selection of the optimum grain refiner is forwarded and discussed. (author)

  14. X-ray refinement of the structure of (N,N'-(3-Aza-1,5-pentanediyl)-bos(salicylideneiminato))dioxouranium(VI)

    Energy Technology Data Exchange (ETDEWEB)

    Benetollo, F; Bombieri, G [Consiglio Nazionale delle Ricerche, Padua (Italy). Lab. di Chimica e Tecnologia dei Radioelementi; Smith, A J [Sheffield Univ. (UK)

    1979-12-15

    C/sub 18/H/sub 19/N/sub 3/O/sub 4/U, (U(C/sub 18/H/sub 19/N/sub 3/O/sub 2/)O/sub 2/), orthorhombic, Pnma, a=10.473 (3), b=21.803 (10), c=8.024 (2) A, V=1832.2 A/sup 3/, Z=4, Dsub(c)=2.10 Mg m/sup -3/, ..mu..(Mo K..cap alpha..)=8.48 mm/sup -1/, lambda(Mo K..cap alpha..)=0.7107 A. The structure has been refined by full-matrix least-squares methods to an R of 0.036 for 1272 observed reflections. The results confirm those of an earlier structure determination but give interatomic distances and angles with greater accuracy. Anisotropic temperature factors are introduced for all non-hydrogen atoms.

  15. Refinement of the crystal structure of malachite, Cu/sub 2/(OH)/sub 2/CO/sub 3/, by neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Zigan, F; Joswig, W; Schuster, H D [Frankfurt Univ. (Germany, F.R.); Mason, S A [Institut Max von Laue - Paul Langevin, 38 - Grenoble (France)

    1977-01-01

    The crystal structure of malachite is refined (R = 0,021) with the intensity values of 635 independent neutron reflexions from a single crystal, rather free from absorption and extinction. Concerning the structural geometry, no essential deviations occur from the known results of x-ray diffraction. The thermal elongations are generally largest about the normal to the (201) layers, between which the bonding is relatively weak. In both of the (medium, bent) OH...O hydrogen bonds, the anisotropic thermal parameters, converted according to the riding model, are - with certain restrictions - in agreement with the measured infrared spectrum as well as with frequencies and directions of the proton vibration calculated from the bonding geometry on the basis of a theoretical model.

  16. High temperature structural ceramic materials manufactured by the CNTD process

    International Nuclear Information System (INIS)

    Stiglich, J.J. Jr.; Bhat, D.G.; Holzl, R.A.

    1980-01-01

    Controlled Nucleation Thermochemical Deposition (CNTD) has emerged from classical chemical deposition (CVD) technology. This paper describes the techniques of thermochemical grain refinement. The effects of such refinement on mechanical properties of materials at room temperature and at elevated temperatures are outlined. Emphasis is given to high temperature structural ceramic materials such as SiC, Si 3 N 4 , AlN, and TiB 2 and ZrB 2 . An example of grain refinement accompanied by improvements in mechanical properties is SiC. Grain sizes of 500 to 1000 A have been observed in CNTD SiC with room temperature MOR of 1380 to 2070 MPa (4 pt bending) and MOR of 3450 to 4140 MPa (4 pt bending) at 1350 0 C. Various applications of these materials to the solution of high temperature structural problems are described. (author)

  17. PyCPR - a python-based implementation of the Conjugate Peak Refinement (CPR) algorithm for finding transition state structures.

    Science.gov (United States)

    Gisdon, Florian J; Culka, Martin; Ullmann, G Matthias

    2016-10-01

    Conjugate peak refinement (CPR) is a powerful and robust method to search transition states on a molecular potential energy surface. Nevertheless, the method was to the best of our knowledge so far only implemented in CHARMM. In this paper, we present PyCPR, a new Python-based implementation of the CPR algorithm within the pDynamo framework. We provide a detailed description of the theory underlying our implementation and discuss the different parts of the implementation. The method is applied to two different problems. First, we illustrate the method by analyzing the gauche to anti-periplanar transition of butane using a semiempirical QM method. Second, we reanalyze the mechanism of a glycyl-radical enzyme, namely of 4-hydroxyphenylacetate decarboxylase (HPD) using QM/MM calculations. In the end, we suggest a strategy how to use our implementation of the CPR algorithm. The integration of PyCPR into the framework pDynamo allows the combination of CPR with the large variety of methods implemented in pDynamo. PyCPR can be used in combination with quantum mechanical and molecular mechanical methods (and hybrid methods) implemented directly in pDynamo, but also in combination with external programs such as ORCA using pDynamo as interface. PyCPR is distributed as free, open source software and can be downloaded from http://www.bisb.uni-bayreuth.de/index.php?page=downloads . Graphical Abstract PyCPR is a search tool for finding saddle points on the potential energy landscape of a molecular system.

  18. Friction stir processing: a new grain refinement technique to achieve high strain rate superplasticity in commercial alloys

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, R.S. [Missouri Univ., Rolla, MO (United States). Dept. of Metallurgical Engineering; Mahoney, M.W. [Rockwell International Corp., Thousand Oaks, CA (United States). Science Center

    2001-07-01

    Friction stir processing is a new thermo-mechanical processing technique that leads to a microstructure amenable for high strain rate superplasticity in commercial aluminum alloys. Friction stirring produces a combination of very fine grain size and high grain boundary misorientation angles. Preliminary results on a 7075 Al demonstrate high strain rate superplasticity in the temperature range of 430-510 C. For example, an elongation of >1000% was observed at 490 C and 1 x 10{sup -2} s{sup -1}. This demonstrates a new possibility to economically obtain a superplastic microstructure in commercial aluminum alloys. Based on these results, a three-step manufacturing process to fabricate complex shaped components can be envisaged: cast sheet or hot-pressed powder metallurgy sheet + friction stir processing + superplastic forging or forming. (orig.)

  19. Bayesian structural inference for hidden processes

    Science.gov (United States)

    Strelioff, Christopher C.; Crutchfield, James P.

    2014-04-01

    We introduce a Bayesian approach to discovering patterns in structurally complex processes. The proposed method of Bayesian structural inference (BSI) relies on a set of candidate unifilar hidden Markov model (uHMM) topologies for inference of process structure from a data series. We employ a recently developed exact enumeration of topological ɛ-machines. (A sequel then removes the topological restriction.) This subset of the uHMM topologies has the added benefit that inferred models are guaranteed to be ɛ-machines, irrespective of estimated transition probabilities. Properties of ɛ-machines and uHMMs allow for the derivation of analytic expressions for estimating transition probabilities, inferring start states, and comparing the posterior probability of candidate model topologies, despite process internal structure being only indirectly present in data. We demonstrate BSI's effectiveness in estimating a process's randomness, as reflected by the Shannon entropy rate, and its structure, as quantified by the statistical complexity. We also compare using the posterior distribution over candidate models and the single, maximum a posteriori model for point estimation and show that the former more accurately reflects uncertainty in estimated values. We apply BSI to in-class examples of finite- and infinite-order Markov processes, as well to an out-of-class, infinite-state hidden process.

  20. Syntactic Structures as Descriptions of Sensorimotor Processes

    Directory of Open Access Journals (Sweden)

    Alistair Knott

    2014-02-01

    Full Text Available In this paper I propose a hypothesis linking elements of a model of theoretical syntax with neural mechanisms in the domain of sensorimotor processing. The syntactic framework I adopt to express this linking hypothesis is Chomsky’s Minimalism: I propose that the language-independent ’Logical Form’ (LF of a sentence reporting a concrete episode in the world can be interpreted as a detailed description of the sensorimotor processes involved in apprehending that episode. The hypothesis is motivated by a detailed study of one particular episode, in which an agent grasps a target object. There are striking similarities between the LF structure of transitive sentences describing this episode and the structure of the sensorimotor processes through which it is apprehended by an observer. The neural interpretation of Minimalist LF structure allows it to incorporate insights from empiricist accounts of syntax, relating to sentence processing and to the learning of syntactic constructions.

  1. The effect of Al-5Ti-1B grain refiner on the structure and tensile properties of Al-20%Mg alloy

    Energy Technology Data Exchange (ETDEWEB)

    Fakhraei, O. [Center of Excellence for High Performance Materials, School of Metallurgy and Materials, College of Engineering, University of Tehran, Tehran (Iran, Islamic Republic of); Emamy, M., E-mail: emamy@ut.ac.ir [Center of Excellence for High Performance Materials, School of Metallurgy and Materials, College of Engineering, University of Tehran, Tehran (Iran, Islamic Republic of); Farhangi, H. [Center of Excellence for High Performance Materials, School of Metallurgy and Materials, College of Engineering, University of Tehran, Tehran (Iran, Islamic Republic of)

    2013-01-10

    In current research, the effect of Al-5Ti-1B grain refiner on the structure and tensile properties of Al-20%Mg alloy have been investigated. Scanning electron microscopy (SEM) and Energy Dispersive X-ray (EDX) analysis were utilized to study the microstructure and fracture surfaces of samples. Microstructural analysis of the cast alloy showed the dendrites of a primary {alpha}-phase solid solution within the eutectic matrix which consists of {beta}-Al{sub 3}Mg{sub 2} intermetallic and {alpha}-solid solution. The results indicated that adding Al-5Ti-1B to the alloy caused a significant rise in the ultimate tensile strength (UTS) and elongation values from 168 MPa and 1.2% to maximum 253 MPa and 2.4%, respectively. The main mechanisms for the observed enhancement were found to be due to the refinement of grains during solidification and also segregation of Ti to the tip of Al ({alpha}) dendrites. This phenomenon controls the dendritic growth and changes the morphology of this phase from interconnected coarse dendrites to a star-like morphology.

  2. China’s Comprehensive Approach: Refining the U.S. Targeting Process to Inform U.S. Strategy

    Science.gov (United States)

    2018-04-20

    engagement of key PRC leaders with other world leaders and multinational organizations. The bottom-up approach relies upon the vast Chinese population...internal affairs, equality and mutual benefit for all parties, and a peaceful coexistence.33 Much like Chinese leaders that preceded him, Xi Jinping’s... autocratic structure. For example, Xi Jinping’s ability to control the buildup of China’s military capabilities and economic expansions designed to benefit

  3. Aerospace structural design process improvement using systematic evolutionary structural modeling

    Science.gov (United States)

    Taylor, Robert Michael

    2000-10-01

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

  4. Comparison of Composting and Vermicomposting Processes in Refining Drill Cutting Mud from Ahvaz Oil Field in the Presence of Biosolids

    Directory of Open Access Journals (Sweden)

    afshin takdastan

    2017-11-01

    Full Text Available Cutting and drilling mud contains significant amounts of petroleum hydrocarbons that are detrimental to both the environment and public health. The objective of this study was to remove the hazardous components of drill cutting mud using the two biological processes of sewage sludge vermicomposting and biocomposting. In an experimental laboratory research, two pilot composting and vermicomposting processes, each over a period of two months with 2 repetitions, were conducted using the the same biological sludge mixed with drill cuttings contaminated with total petroleum hydrocarbon (TPH along with sawdust and yard waste. The GC-FID unit was used to determine the residual total petroleum hydrocarbon concentrations. Results showed that the vermicomposting pilot had a higher TPH removal efficiency than did the composting one so that TPH concentration in the mixed waste mass declined after 60 days from its original value of 42.004 g/kg to 11.316 g/kg. In other words, TPH removal in the pilots A (vermicomposting and B (biocomposting were 73/06% and 55/3%, respectively. Moreover, the TPH levels in the two composting and vermicomposting pilots on the 45th and 60th days showed significant differences (p < 0.05. The study showed that the vermicomposting process enjoys a higher capability than the composting one in removing TPH from oil-based drill cutting waste.

  5. On the refinement calculus

    CERN Document Server

    Vickers, Trevor

    1992-01-01

    On the Refinement Calculus gives one view of the development of the refinement calculus and its attempt to bring together - among other things - Z specifications and Dijkstra's programming language. It is an excellent source of reference material for all those seeking the background and mathematical underpinnings of the refinement calculus.

  6. Studies on the origin and transformation of selenium and its chemical species along the process of petroleum refining

    Science.gov (United States)

    Stivanin de Almeida, Cibele M.; Ribeiro, Anderson S.; Saint'Pierre, Tatiana D.; Miekeley, Norbert

    2009-06-01

    Inductively coupled plasma optical emission spectrometry and mass spectrometry (ICPMS), the latter hyphenated to flow injection hydride generation, electrothermal vaporization or ion chromatography, have been applied to the chemical characterization of crude oil, aqueous process stream samples and wastewaters from a petroleum refinery, in order to get information on the behavior of selenium and its chemical species along effluent generation and treatment. Multielemental characterization of these effluents by ICPMS revealed a complex composition of most of them, with high salinity and potential spectral and non-spectral interferents present. For this reason, a critical re-assessment of the analytical techniques for the determination of total selenium and its species was performed. Methane was employed as gas in dynamic reaction cell ICPMS and cell parameters were optimized for a simulated brine matrix and for diluted aqueous solutions to match the expected process and treated wastewaters samples. The signal-to-background ratios for 78Se and 80Se were used as criteria in optimization, the first isotope resulting in better detection limits for the simulated brine matrix ( 78Se: 0.07 μg L - 1 , 80Se: 0.31 μg L - 1 ). A large variability in the concentration of selenium (from crude oil samples in the refinery here investigated, which may explain the pronounced concentrations changes of this element measured in aqueous process stream and wastewater samples. Highest concentrations of total selenium were analyzed in samples from the hydrotreater (up to about 1800 μg L - 1 ). The predominance of selenocyanate (SeCN -) was observed in most of the wastewaters so far investigated, but also other species were detected with retention times different from Se(IV), Se(VI) and SeCN -. Colloidal selenium (Se 0) was the only Se-species observed in samples from the atmospheric distillation unit, but was also identified in other samples, most probably formed by the decomposition of

  7. Modelling CEC variations versus structural iron reduction levels in dioctahedral smectites. Existing approaches, new data and model refinements.

    Science.gov (United States)

    Hadi, Jebril; Tournassat, Christophe; Ignatiadis, Ioannis; Greneche, Jean Marc; Charlet, Laurent

    2013-10-01

    A model was developed to describe how the 2:1 layer excess negative charge induced by the reduction of Fe(III) to Fe(II) by sodium dithionite buffered with citrate-bicarbonate is balanced and applied to nontronites. This model is based on new experimental data and extends structural interpretation introduced by a former model [36-38]. The 2:1 layer negative charge increase due to Fe(III) to Fe(II) reduction is balanced by an excess adsorption of cations in the clay interlayers and a specific sorption of H(+) from solution. Prevalence of one compensating mechanism over the other is related to the growing lattice distortion induced by structural Fe(III) reduction. At low reduction levels, cation adsorption dominates and some of the incorporated protons react with structural OH groups, leading to a dehydroxylation of the structure. Starting from a moderate reduction level, other structural changes occur, leading to a reorganisation of the octahedral and tetrahedral lattice: migration or release of cations, intense dehydroxylation and bonding of protons to undersaturated oxygen atoms. Experimental data highlight some particular properties of ferruginous smectites regarding chemical reduction. Contrary to previous assumptions, the negative layer charge of nontronites does not only increase towards a plateau value upon reduction. A peak is observed in the reduction domain. After this peak, the negative layer charge decreases upon extended reduction (>30%). The decrease is so dramatic that the layer charge of highly reduced nontronites can fall below that of its fully oxidised counterpart. Furthermore, the presence of a large amount of tetrahedral Fe seems to promote intense clay structural changes and Fe reducibility. Our newly acquired data clearly show that models currently available in the literature cannot be applied to the whole reduction range of clay structural Fe. Moreover, changes in the model normalising procedure clearly demonstrate that the investigated low

  8. Rietveld structure refinement and elastic properties of MgAlxCrxFe2-2xO4 spinel ferrites

    Science.gov (United States)

    Thummer, K. P.; Tanna, Ashish R.; Joshi, Hiren H.

    2017-05-01

    MgAlxCrxFe2-2xO4 (x = 0.1, 03 & 0.6) ferrites are synthesized by solid state reaction method. The Rietveld refinement of X-ray diffraction (XRD) data confirms the cubic spinel structure with Fd3m space group. The Fourier Transform Infrared Transmission Spectroscopy (FTIR) is employed to study elastic properties of present systems at 300K. The force constants for tetrahedral (A) and octahedral (B) sites of the spinel lattice are determined by infrared spectral and X-ray diffraction analysis. The elastic constants like bulk modulus, rigidity modulus, Young's modulus, Poisson's ratio and Debye temperature are determined. The vibrational frequency of both the interstitial sites increases as Al-Cr content increases hence the force constant and elastic moduli for all the samples are found to increase for the present ferrite system.

  9. Ultrafast Optical Signal Processing with Bragg Structures

    Directory of Open Access Journals (Sweden)

    Yikun Liu

    2017-05-01

    Full Text Available The phase, amplitude, speed, and polarization, in addition to many other properties of light, can be modulated by photonic Bragg structures. In conjunction with nonlinearity and quantum effects, a variety of ensuing micro- or nano-photonic applications can be realized. This paper reviews various optical phenomena in several exemplary 1D Bragg gratings. Important examples are resonantly absorbing photonic structures, chirped Bragg grating, and cholesteric liquid crystals; their unique operation capabilities and key issues are considered in detail. These Bragg structures are expected to be used in wide-spread applications involving light field modulations, especially in the rapidly advancing field of ultrafast optical signal processing.

  10. A guidance manual for estimating greenhouse gas emissions from fuel combustion and process-related sources for primary base metals smelting and refining

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2004-03-01

    This technical guidance manual is a useful resource for helping the metals industry compile inventories of its greenhouse gas (GHG) emissions. The guidance is consistent with Canada's national GHG accounting methodologies. It provides information to smelters and refiners of base metals on how to estimate their GHG emissions from fuel combustion and specific process-related activities. The base metals group in this manual included copper, nickel, lead, zinc, and cobalt. Fuel combustion includes all stationary combustion activities for generating heat or work, and includes waste incineration if the waste heat is used for energy. It also includes mobile fuel combustion activities such as on-site transportation of raw materials from one process to another. Guidance is provided for carbon dioxide (CO{sub 2}), methane (CH{sub 4}) and nitrous oxide (N{sub 2}O). Process-related activities include specific industrial processes that contribute to GHG emissions. For base metal smelting, this includes CO{sub 2} emissions from use of carbonate reagents, use of reducing agents, electrode consumption, and hydrofluorocarbons (HFC) emissions from use in refrigeration systems. This document also included sections on quality assurance; aspects of uncertainty assessment; verification; and, reporting of emissions information. refs., tabs., figs.

  11. Apocrustacyanin C(1) crystals grown in space and on earth using vapour-diffusion geometry: protein structure refinements and electron-density map comparisons.

    Science.gov (United States)

    Habash, Jarjis; Boggon, Titus J; Raftery, James; Chayen, Naomi E; Zagalsky, Peter F; Helliwell, John R

    2003-07-01

    Models of apocrustacyanin C(1) were refined against X-ray data recorded on Bending Magnet 14 at the ESRF to resolutions of 1.85 and 2 A from a space-grown and an earth-grown crystal, respectively, both using vapour-diffusion crystal-growth geometry. The space crystals were grown in the APCF on the NASA Space Shuttle. The microgravity crystal growth showed a cyclic nature attributed to Marangoni convection, thus reducing the benefits of the microgravity environment, as reported previously [Chayen et al. (1996), Q. Rev. Biophys. 29, 227-278]. A subsequent mosaicity evaluation, also reported previously, showed only a partial improvement in the space-grown crystals over the earth-grown crystals [Snell et al. (1997), Acta Cryst. D53, 231-239], contrary to the case for lysozyme crystals grown in space with liquid-liquid diffusion, i.e. without any major motion during growth [Snell et al. (1995), Acta Cryst. D52, 1099-1102]. In this paper, apocrustacyanin C(1) electron-density maps from the two refined models are now compared. It is concluded that the electron-density maps of the protein and the bound waters are found to be better overall for the structures of apocrustacyanin C(1) studied from the space-grown crystal compared with those from the earth-grown crystal, even though both crystals were grown using vapour-diffusion crystal-growth geometry. The improved residues are on the surface of the protein, with two involved in or nearby crystal lattice-forming interactions, thus linking an improved crystal-growth mechanism to the molecular level. The structural comparison procedures developed should themselves be valuable for evaluating crystal-growth procedures in the future.

  12. ICH guidelines--implementation of the 3Rs (refinement, reduction, and replacement): incorporating best scientific practices into the regulatory process.

    Science.gov (United States)

    Ohno, Yasuo

    2002-01-01

    An overview of the International Conference on Harmonization of Technical Requirements for Registration of Pharmaceuticals for Human Use (ICH) is described. ICH was established through cooperation of the regulatory agencies and industrial parties of three main regions involved in pharmaceuticals: the European Union, the United States, and Japan. The purpose of the ICH is to make recommendations to achieve greater harmonization regarding interpretation and application of technical guidelines and requirements for product registration in an effort to reduce or obviate the need to duplicate the testing carried out during the research and development of new medicines. The main purpose of ICH was not to foster the 3Rs per se; however, harmonization of guidelines has eliminated duplications of similar tests to satisfy the specific requirements of each region. The ICH process has contributed to mutual understanding of the regulatory requirements and has decreased the number of unnecessary animal experiments. Specific examples of the contributions of ICH harmonization to the 3Rs are described.

  13. Anomalies in the refinement of isoleucine

    Energy Technology Data Exchange (ETDEWEB)

    Berntsen, Karen R. M.; Vriend, Gert, E-mail: gerrit.vriend@radboudumc.nl [Radboud University Medical Center, Geert Grooteplein 26-28, 6525 GA Nijmegen (Netherlands)

    2014-04-01

    The side-chain torsion angles of isoleucines in X-ray protein structures are a function of resolution, secondary structure and refinement software. Detailing the standard torsion angles used in refinement software can improve protein structure refinement. A study of isoleucines in protein structures solved using X-ray crystallography revealed a series of systematic trends for the two side-chain torsion angles χ{sub 1} and χ{sub 2} dependent on the resolution, secondary structure and refinement software used. The average torsion angles for the nine rotamers were similar in high-resolution structures solved using either the REFMAC, CNS or PHENIX software. However, at low resolution these programs often refine towards somewhat different χ{sub 1} and χ{sub 2} values. Small systematic differences can be observed between refinement software that uses molecular dynamics-type energy terms (for example CNS) and software that does not use these terms (for example REFMAC). Detailing the standard torsion angles used in refinement software can improve the refinement of protein structures. The target values in the molecular dynamics-type energy functions can also be improved.

  14. Anomalies in the refinement of isoleucine

    International Nuclear Information System (INIS)

    Berntsen, Karen R. M.; Vriend, Gert

    2014-01-01

    The side-chain torsion angles of isoleucines in X-ray protein structures are a function of resolution, secondary structure and refinement software. Detailing the standard torsion angles used in refinement software can improve protein structure refinement. A study of isoleucines in protein structures solved using X-ray crystallography revealed a series of systematic trends for the two side-chain torsion angles χ 1 and χ 2 dependent on the resolution, secondary structure and refinement software used. The average torsion angles for the nine rotamers were similar in high-resolution structures solved using either the REFMAC, CNS or PHENIX software. However, at low resolution these programs often refine towards somewhat different χ 1 and χ 2 values. Small systematic differences can be observed between refinement software that uses molecular dynamics-type energy terms (for example CNS) and software that does not use these terms (for example REFMAC). Detailing the standard torsion angles used in refinement software can improve the refinement of protein structures. The target values in the molecular dynamics-type energy functions can also be improved

  15. Single-crystal structure refinement of YbF{sub 2} with a remark about YbH{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Reckeweg, Olaf; DiSalvo, Francis J. [Cornell Univ., Ithaca, NY (United States). Dept. of Chemistry and Chemical Biology

    2017-07-01

    Transparent-yellow single crystals of YbF{sub 2} were obtained as only crystalline product from the solid-state reaction of Yb and teflon designed to yield 'Yb{sub 3}C{sub 3}F{sub 2}' in addition to some amorphous black material. The first single-crystal structure determination of YbF{sub 2} (cubic space group Fm anti 3m, CaF{sub 2}-type structure, a = 559.46(16) pm; R1 = 1.2%, wR2 = 3.2%) was the starting point to compare isostructural binary fluorides MF{sub 2} and hydrides MH{sub 2} (M = Ca, Yb, Eu, Sr and Ba) exhibiting an as-yet unexplained small volume per formula unit for YbH{sub 2}.

  16. Life cycle assessment of the transesterification double step process for biodiesel production from refined soybean oil in Brazil.

    Science.gov (United States)

    Carvalho, Monica; da Silva, Elson Santos; Andersen, Silvia L F; Abrahão, Raphael

    2016-06-01

    Biodiesel has been attracting considerable attention as being a renewable, biodegradable, and nontoxic fuel that can contribute to the solution of some energy issues as it presents potential to help mitigate climate change. The Life Cycle Assessment of biodiesel from soybean oil (transesterification double step process) was carried out herein. A pilot plant was considered, designed to produce 72 L of biodiesel in daily continuous flow, throughout a lifetime of 15 years (8000 annual hours). The materials and equipment utilized in the construction of the plant were considered as well as the energy and substances required for the production of biodiesel. Environmental impact assessment method IPCC 2013 GWP 100a was utilized within the SimaPro software to express the final result in kg CO2-equivalent. The results quantified the CO2 emissions associated with biodiesel production throughout the lifetime of the production plant (15 years), resulting in a total value of 1,441,426.05 kg CO2-eq. (96,095.07 kg CO2-eq. per year), which was equivalent to 4.01 kg CO2-eq. per liter of biodiesel produced. Decrease of environmental loads associated with the production of biodiesel could include improvements on the handling of biomass agriculture and on the technology production of biodiesel.

  17. Resensi Buku: Organization Strategy, Structure, and Process

    Directory of Open Access Journals (Sweden)

    Ayi Ahadiyat

    2009-08-01

    Full Text Available Book ReviewJudul Buku    : Organization Strategy, Structure, and ProcessPenulis    : Raymond E. Miles and Charles C. SnowPenerbit     : McGraw-Hill Kogakusha, Ltd (International Student Edition, Tokyo,  274 hlm.Tahun    : 1978

  18. Effect of process distillation on mutagenicity and cell-transformation activity of solvent-refined, coal-derived liquids

    Energy Technology Data Exchange (ETDEWEB)

    Pelroy, R.A.; Frazier, M.E.; Later, D.W.; Wright, C.W.; Wilson, B.W.

    1985-05-01

    Blended SRC-II process streams, representing a full boiling range distillate material, were fractionally distilled into non-overlapping 50 F cuts with bp between 300 and 850 C and another set with bp ranging between 138 and 1055 F. Distillate cuts were assayed for mutagenic activity using the histidine reversion assay with Salmonella typhimurium strains TA98, TA100, TA1535 and TA1537, as well as for mammalian-cell transformation (mct) activity in the Syrian hamster embryo test, and DNA damage in the prophage induction assay (pia). Samples were also separated into chemical class fractions by alumina column chromatography and analysed by high resolution gas chromatography. In the met and microbial mutagenicity assays, significant activity was found almost exclusively in cuts with bp> above 700 F, with the highest activity in the mct assay observed for cuts above 800 F. All of the cuts showed increased levels of DNA damage as expressed by lambda pia in Escherichia coli 8177. However, the greatest activity was associated with cuts with bp in the 800 F+ range. Chemical analysis of the 50 F cuts showed a variety of polycyclic aromatic hydrocarbons (PAH) and amino-PAH compounds to be present in the cuts with bp> above 700 F and essentially absent from cuts with bp< 700 F. The sample set of non-overlapping (50 F) cuts were reblended according to the proportions of each cut found in the original blend material. These reblended composites were then assayed to compare their activity with that predicted from the activities of the component cuts. The results indicated the microbial mutagenicity response was essentially additive. Met activities were non-additive, indicating a compositional effect on the expression of transforming agents in the complex mixture. 18 references.

  19. Mechanical and Barrier Properties of Semi Refined Kappa Carrageenan-based Composite Edible Film and Its Application on Minimally Processed Chicken Breast Fillet

    Science.gov (United States)

    Praseptiangga, D.; Maimuni, B. H.; Manuhara, G. J.; Muhammad, D. R. A.

    2018-03-01

    Kappa-carrageenan (KC) is one of the most interesting biopolymers that is composed of a linear chain of sulfated galactans and extracted from red seaweed, Kappaphycus alvarezii. It shows good potential for development as a source of biodegradable or edible films. However, KC films do not have good water vapor barrier properties, as they are intrinsically hydrophilic. Palmitic acid (PA) as hydrophobic material was incorporated into semi-refined kappa-carrageenan (SRKC) edible films in order to improve water vapor barrier properties. In this study, composite films based on SRKC incorporating PA were prepared and their applications on minimally processed chicken breast fillet were evaluated. Composite SRKC-based films with varying concentrations of PA (5%, 10%, and 15% w/w) were obtained by a solvent casting method. Their mechanical and barrier properties were investigated. Results showed that the incorporation of PA in films caused an increase in thickness, but decrease in water vapor transmission rate (WVTR) as the concentration of PA increased (from 5% to 15% w/w). Composite SRKC-based edible film incorporating 15% w/w of PA presented better water vapor barrier properties as compared to other films with 5% and 10% w/w PA incorporation. Thus, formulation containing 15% w/w PA was used as a wrapping material for film application on minimally processed chicken breast fillet. The application results showed that the incorporation of PA in film caused an effect (p 0.05) change the color of minimally processed chicken breast fillet.

  20. Effect of process conditions on the gel viscosity and gel strength of semi-refined carrageenan (SRC produced from seaweed (Kappaphycus alvarezii

    Directory of Open Access Journals (Sweden)

    Awang Bono

    2014-01-01

    Full Text Available Kappaphycus alvarezii or commonly known Euchema cottonii is a good source of kappa-carrageenan and can be found cultivated in the coastal areas of Malaysia, Philippines and Indonesia. Carrageenans have many applications and are utilized in human food and pet-food industry. Carrageenans are also utilized in non-food industry such as pharmaceuticals, cosmetics, printing and textile formulations. Currently, the Southeast Asian region is producing semi refined carrageenan (SRC. There are various works in producing SRC; however, there are limited efforts to develop the optimization of cooking process parameters. Hence, the present study features on the cooking process (alkaline treatment where the parameters (concentration of potassium hydroxide solution, cooking time and cooking temperature and the ranges are identified experimentally. The effects of these parameters on carrageenan quality such as gel viscosity and gel strength were studied. The optimization of cooking process parameters and the experimental design was conducted based on the Central Composite Design (CCD of Response Surface Methodology (RSM. The experimental result showed that gel viscosity increases with the decrease of cooking time, cooking temperature and potassium hydroxide (KOH concentration (% w/w. In contrast, gel strength increases as cooking time, cooking temperature and KOH concentration (% w/w increases. From the optimization, the best conditions for alkaline treatment found were cooking temperature 80 °C, cooking time 30 min and KOH concentration 10 (% w/w which are similar to current practice in industry.

  1. Information processing for aerospace structural health monitoring

    Science.gov (United States)

    Lichtenwalner, Peter F.; White, Edward V.; Baumann, Erwin W.

    1998-06-01

    Structural health monitoring (SHM) technology provides a means to significantly reduce life cycle of aerospace vehicles by eliminating unnecessary inspections, minimizing inspection complexity, and providing accurate diagnostics and prognostics to support vehicle life extension. In order to accomplish this, a comprehensive SHM system will need to acquire data from a wide variety of diverse sensors including strain gages, accelerometers, acoustic emission sensors, crack growth gages, corrosion sensors, and piezoelectric transducers. Significant amounts of computer processing will then be required to convert this raw sensor data into meaningful information which indicates both the diagnostics of the current structural integrity as well as the prognostics necessary for planning and managing the future health of the structure in a cost effective manner. This paper provides a description of the key types of information processing technologies required in an effective SHM system. These include artificial intelligence techniques such as neural networks, expert systems, and fuzzy logic for nonlinear modeling, pattern recognition, and complex decision making; signal processing techniques such as Fourier and wavelet transforms for spectral analysis and feature extraction; statistical algorithms for optimal detection, estimation, prediction, and fusion; and a wide variety of other algorithms for data analysis and visualization. The intent of this paper is to provide an overview of the role of information processing for SHM, discuss various technologies which can contribute to accomplishing this role, and present some example applications of information processing for SHM implemented at the Boeing Company.

  2. Parallel processing of structural integrity analysis codes

    International Nuclear Information System (INIS)

    Swami Prasad, P.; Dutta, B.K.; Kushwaha, H.S.

    1996-01-01

    Structural integrity analysis forms an important role in assessing and demonstrating the safety of nuclear reactor components. This analysis is performed using analytical tools such as Finite Element Method (FEM) with the help of digital computers. The complexity of the problems involved in nuclear engineering demands high speed computation facilities to obtain solutions in reasonable amount of time. Parallel processing systems such as ANUPAM provide an efficient platform for realising the high speed computation. The development and implementation of software on parallel processing systems is an interesting and challenging task. The data and algorithm structure of the codes plays an important role in exploiting the parallel processing system capabilities. Structural analysis codes based on FEM can be divided into two categories with respect to their implementation on parallel processing systems. The first category codes such as those used for harmonic analysis, mechanistic fuel performance codes need not require the parallelisation of individual modules of the codes. The second category of codes such as conventional FEM codes require parallelisation of individual modules. In this category, parallelisation of equation solution module poses major difficulties. Different solution schemes such as domain decomposition method (DDM), parallel active column solver and substructuring method are currently used on parallel processing systems. Two codes, FAIR and TABS belonging to each of these categories have been implemented on ANUPAM. The implementation details of these codes and the performance of different equation solvers are highlighted. (author). 5 refs., 12 figs., 1 tab

  3. On knowledge structures for process operators

    International Nuclear Information System (INIS)

    Wirstad, J.

    1981-05-01

    A conceptual framework for operator competency and job training planning and design being developed and used for operators in Swedish nuclear power stations is presented briefly. This conceptual framework represents a training technological approach. It uses terms which are system oriented and familiar to people working in the plant. Another conceptual framework is focusing on the information processing of the operator and its relation to physical, functional and abstract representations of the plant and the process. This conceptual framework has been developed by Risoe in Denmark especially for man process-interaction analysis and design. There are interesting relations between the two structures, e.g. human information processing in plant operation is largely a function of operator learning of the work, the processes and the plants units, its subsystems and components. The two framework are analysed and relations between them are indicated. (author)

  4. The Generation of AlmFe in Dilute Aluminium Alloys with Different Grain Refining Additions

    Science.gov (United States)

    Meredith, M. W.; Greer, A. L.; Evans, P. V.; Hamerton, R. G.

    Al13Fe4, Al6Fe and AlmFe are common intermetallics in commercial AA1XXX series Al alloys. Grain-refining additions (based on either Al-Ti-B or Al-Ti-C) are usually added to such alloys during solidification processing to aid the grain structure development. They also influence the favoured intermetallic and, hence, can affect the materials' properties. This work simulates commercial casting practices in an attempt to determine the mechanisms by which one intermetallic phase is favoured over another by the introduction of grain-refining additions. Directional solidification experiments on Al-0.3wt.%Fe-0.15wt.%Si with and without grain refiner are conducted using Bridgman apparatus. The type, amount and effectiveness of the grain-refining additions are altered and the resulting intermetallic phase selection followed. The materials are characterised using optical microscopy, scanning electron microscopy and X-ray diffraction. AlmFe is seen to form when Al-Ti-B grain-refiner is introduced but only when the refinement is successful; reducing the effectiveness of the refiner led to Al6Fe forming under all conditions. Al-Ti-C refiners are seen to promote AlmFe at lower solidification velocities than when Al-Ti-B was used even though the grain structure was not as refined. These trends can be explained within existing eutectic theory, by considering growth undercooling.

  5. Pilot scale refinning of crude soybean oil | Mensah | Journal of ...

    African Journals Online (AJOL)

    Pilot scale refinning of crude soybean oil. ... Abstract. A laboratory process for refining soybean has been scaled up to a 145 tonne per annum pilot plant to refine crude soybean oil. ... The quality of the refined oil was found to be within national and codex standard specifications for edible oil from vegetable sources.

  6. Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package

    Energy Technology Data Exchange (ETDEWEB)

    Borbulevych, Oleg Y.; Plumley, Joshua A.; Martin, Roger I. [QuantumBio Inc., 2790 West College Avenue, State College, PA 16801 (United States); Merz, Kenneth M. Jr [University of Florida, Gainesville, Florida (United States); Westerhoff, Lance M., E-mail: lance@quantumbioinc.com [QuantumBio Inc., 2790 West College Avenue, State College, PA 16801 (United States)

    2014-05-01

    Semiempirical quantum-chemical X-ray macromolecular refinement using the program DivCon integrated with PHENIX is described. Macromolecular crystallographic refinement relies on sometimes dubious stereochemical restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule and any covalently bound ligand(s). The ligand stereochemical restraint file (CIF) requires a priori understanding of the ligand geometry within the active site, and creation of the CIF is often an error-prone process owing to the great variety of potential ligand chemistry and structure. Stereochemical restraints have been replaced with more robust functionals through the integration of the linear-scaling, semiempirical quantum-mechanics (SE-QM) program DivCon with the PHENIX X-ray refinement engine. The PHENIX/DivCon package has been thoroughly validated on a population of 50 protein–ligand Protein Data Bank (PDB) structures with a range of resolutions and chemistry. The PDB structures used for the validation were originally refined utilizing various refinement packages and were published within the past five years. PHENIX/DivCon does not utilize CIF(s), link restraints and other parameters for refinement and hence it does not make as many a priori assumptions about the model. Across the entire population, the method results in reasonable ligand geometries and low ligand strains, even when the original refinement exhibited difficulties, indicating that PHENIX/DivCon is applicable to both single-structure and high-throughput crystallography.

  7. Rearrangement of cluster structure during fission processes

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Andrey V.

    2004-01-01

    Results of molecular dynamics simulations of fission reactions $Na_10^2+ -->Na_7^++ Na_3^+ and Na_18^2+--> 2Na_9^+ are presented. The dependence of the fission barriers on the isomer structure of the parent cluster is analysed. It is demonstrated that the energy necessary for removing homothetic...... groups of atoms from the parent cluster is largely independent of the isomer form of the parent cluster. The importance of rearrangement of the cluster structure during the fission process is elucidated. This rearrangement may include transition to another isomer state of the parent cluster before actual...

  8. Resolving the detailed structure of cortical and thalamic neurons in the adult rat brain with refined biotinylated dextran amine labeling.

    Science.gov (United States)

    Ling, Changying; Hendrickson, Michael L; Kalil, Ronald E

    2012-01-01

    Biotinylated dextran amine (BDA) has been used frequently for both anterograde and retrograde pathway tracing in the central nervous system. Typically, BDA labels axons and cell somas in sufficient detail to identify their topographical location accurately. However, BDA labeling often has proved to be inadequate to resolve the fine structural details of axon arbors or the dendrites of neurons at a distance from the site of BDA injection. To overcome this limitation, we varied several experimental parameters associated with the BDA labeling of neurons in the adult rat brain in order to improve the sensitivity of the method. Specifically, we compared the effect on labeling sensitivity of: (a) using 3,000 or 10,000 MW BDA; (b) injecting different volumes of BDA; (c) co-injecting BDA with NMDA; and (d) employing various post-injection survival times. Following the extracellular injection of BDA into the visual cortex, labeled cells and axons were observed in both cortical and thalamic areas of all animals studied. However, the detailed morphology of axon arbors and distal dendrites was evident only under optimal conditions for BDA labeling that take into account the: molecular weight of the BDA used, concentration and volume of BDA injected, post-injection survival time, and toning of the resolved BDA with gold and silver. In these instances, anterogradely labeled axons and retrogradely labeled dendrites were resolved in fine detail, approximating that which can be achieved with intracellularly injected compounds such as biocytin or fluorescent dyes.

  9. Structural refinement of the hERG1 pore and voltage-sensing domains with ROSETTA-membrane and molecular dynamics simulations.

    Science.gov (United States)

    Subbotina, Julia; Yarov-Yarovoy, Vladimir; Lees-Miller, James; Durdagi, Serdar; Guo, Jiqing; Duff, Henry J; Noskov, Sergei Yu

    2010-11-01

    The hERG1 gene (Kv11.1) encodes a voltage-gated potassium channel. Mutations in this gene lead to one form of the Long QT Syndrome (LQTS) in humans. Promiscuous binding of drugs to hERG1 is known to alter the structure/function of the channel leading to an acquired form of the LQTS. Expectably, creation and validation of reliable 3D model of the channel have been a key target in molecular cardiology and pharmacology for the last decade. Although many models were built, they all were limited to pore domain. In this work, a full model of the hERG1 channel is developed which includes all transmembrane segments. We tested a template-driven de-novo design with ROSETTA-membrane modeling using side-chain placements optimized by subsequent molecular dynamics (MD) simulations. Although backbone templates for the homology modeled parts of the pore and voltage sensors were based on the available structures of KvAP, Kv1.2 and Kv1.2-Kv2.1 chimera channels, the missing parts are modeled de-novo. The impact of several alignments on the structure of the S4 helix in the voltage-sensing domain was also tested. Herein, final models are evaluated for consistency to the reported structural elements discovered mainly on the basis of mutagenesis and electrophysiology. These structural elements include salt bridges and close contacts in the voltage-sensor domain; and the topology of the extracellular S5-pore linker compared with that established by toxin foot-printing and nuclear magnetic resonance studies. Implications of the refined hERG1 model to binding of blockers and channels activators (potent new ligands for channel activations) are discussed. © 2010 Wiley-Liss, Inc.

  10. Uranium refining by solvent extraction

    International Nuclear Information System (INIS)

    Kraikaew, J.

    1996-01-01

    The yellow cake refining was studied in both laboratory and semi-pilot scales. The process units mainly consist of dissolution and filtration, solvent extraction, and precipitation and filtration. Effect of flow ratio (organic flow rate/ aqueous flow rate) on working efficiencies of solvent extraction process was studied. Detailed studies were carried out on extraction, scrubbing and stripping processes. Purity of yellow cake product obtained is high as 90.32% U 3 O 8

  11. Development of a new version of the Liverpool Malaria Model. I. Refining the parameter settings and mathematical formulation of basic processes based on a literature review

    Directory of Open Access Journals (Sweden)

    Jones Anne E

    2011-02-01

    Full Text Available Abstract Background A warm and humid climate triggers several water-associated diseases such as malaria. Climate- or weather-driven malaria models, therefore, allow for a better understanding of malaria transmission dynamics. The Liverpool Malaria Model (LMM is a mathematical-biological model of malaria parasite dynamics using daily temperature and precipitation data. In this study, the parameter settings of the LMM are refined and a new mathematical formulation of key processes related to the growth and size of the vector population are developed. Methods One of the most comprehensive studies to date in terms of gathering entomological and parasitological information from the literature was undertaken for the development of a new version of an existing malaria model. The knowledge was needed to allow the justification of new settings of various model parameters and motivated changes of the mathematical formulation of the LMM. Results The first part of the present study developed an improved set of parameter settings and mathematical formulation of the LMM. Important modules of the original LMM version were enhanced in order to achieve a higher biological and physical accuracy. The oviposition as well as the survival of immature mosquitoes were adjusted to field conditions via the application of a fuzzy distribution model. Key model parameters, including the mature age of mosquitoes, the survival probability of adult mosquitoes, the human blood index, the mosquito-to-human (human-to-mosquito transmission efficiency, the human infectious age, the recovery rate, as well as the gametocyte prevalence, were reassessed by means of entomological and parasitological observations. This paper also revealed that various malaria variables lack information from field studies to be set properly in a malaria modelling approach. Conclusions Due to the multitude of model parameters and the uncertainty involved in the setting of parameters, an extensive

  12. Processing and Structure of Carbon Nanofiber Paper

    Directory of Open Access Journals (Sweden)

    Zhongfu Zhao

    2009-01-01

    Full Text Available A unique concept of making nanocomposites from carbon nanofiber paper was explored in this study. The essential element of this method was to design and manufacture carbon nanofiber paper with well-controlled and optimized network structure of carbon nanofibers. In this study, carbon nanofiber paper was prepared under various processing conditions, including different types of carbon nanofibers, solvents, dispersants, and acid treatment. The morphologies of carbon nanofibers within the nanofiber paper were characterized with scanning electron microscopy (SEM. In addition, the bulk densities of carbon nanofiber papers were measured. It was found that the densities and network structures of carbon nanofiber paper correlated to the dispersion quality of carbon nanofibers within the paper, which was significantly affected by papermaking process conditions.

  13. Synthesis, crystal structure refinement, and nonlinear-optical properties of CaB{sub 3}O{sub 5}(OH): Comparative crystal chemistry of calcium triborates

    Energy Technology Data Exchange (ETDEWEB)

    Yamnova, N. A., E-mail: aks.crys@gmail.com; Aksenov, S. M. [Moscow State University, Faculty of Geology (Russian Federation); Stefanovich, S. Yu. [Moscow State University, Faculty of Chemistry (Russian Federation); Volkov, A. S.; Dimitrova, O. V. [Moscow State University, Faculty of Geology (Russian Federation)

    2015-09-15

    Calcium triborate CaB{sub 3}O5(OH) obtained by hydrothermal synthesis in the Ca(OH){sub 2}–H{sub 3}BO{sub 3}–Na{sub 2}CO{sub 3}–KCl system is studied by single-crystal X-ray diffraction. The parameters of the orthorhombic unit cell are as follows: a = 13.490(1), b = 6.9576(3), and c = 4.3930(2) Å; V = 412.32(3) Å{sup 3} and space group Pna2{sub 1}. The structure is refined in the anisotropic approximation of the atomic displacement parameters to R = 4.28% using 972 vertical bar F vertical bar > 4σ(F). It is confirmed that the crystal structure of Ca triborate CaB{sub 3}O{sub 5}(OH) is identical to that described earlier. The hydrogen atom is localized. An SHG signal stronger than that of the quartz standard is registered. The phase transition of calcium triborate into calciborite is found on heating. The comparative crystal-chemical analysis of a series of borates with the general chemical formula 2CaO · 3B{sub 2}O{sub 3} · nH{sub 2}O (n = 0–13) with the constant CaO: B{sub 2}O{sub 3}= 2: 3 ratio and variable content of water is performed.

  14. Synthesis, crystal structure refinement, and nonlinear-optical properties of CaB3O5(OH): Comparative crystal chemistry of calcium triborates

    International Nuclear Information System (INIS)

    Yamnova, N. A.; Aksenov, S. M.; Stefanovich, S. Yu.; Volkov, A. S.; Dimitrova, O. V.

    2015-01-01

    Calcium triborate CaB 3 O5(OH) obtained by hydrothermal synthesis in the Ca(OH) 2 –H 3 BO 3 –Na 2 CO 3 –KCl system is studied by single-crystal X-ray diffraction. The parameters of the orthorhombic unit cell are as follows: a = 13.490(1), b = 6.9576(3), and c = 4.3930(2) Å; V = 412.32(3) Å 3 and space group Pna2 1 . The structure is refined in the anisotropic approximation of the atomic displacement parameters to R = 4.28% using 972 vertical bar F vertical bar > 4σ(F). It is confirmed that the crystal structure of Ca triborate CaB 3 O 5 (OH) is identical to that described earlier. The hydrogen atom is localized. An SHG signal stronger than that of the quartz standard is registered. The phase transition of calcium triborate into calciborite is found on heating. The comparative crystal-chemical analysis of a series of borates with the general chemical formula 2CaO · 3B 2 O 3 · nH 2 O (n = 0–13) with the constant CaO: B 2 O 3 = 2: 3 ratio and variable content of water is performed

  15. Bauxite Mining and Alumina Refining

    Science.gov (United States)

    Frisch, Neale; Olney, David

    2014-01-01

    Objective: To describe bauxite mining and alumina refining processes and to outline the relevant physical, chemical, biological, ergonomic, and psychosocial health risks. Methods: Review article. Results: The most important risks relate to noise, ergonomics, trauma, and caustic soda splashes of the skin/eyes. Other risks of note relate to fatigue, heat, and solar ultraviolet and for some operations tropical diseases, venomous/dangerous animals, and remote locations. Exposures to bauxite dust, alumina dust, and caustic mist in contemporary best-practice bauxite mining and alumina refining operations have not been demonstrated to be associated with clinically significant decrements in lung function. Exposures to bauxite dust and alumina dust at such operations are also not associated with the incidence of cancer. Conclusions: A range of occupational health risks in bauxite mining and alumina refining require the maintenance of effective control measures. PMID:24806720

  16. A self-consistent MoD-WM/MM structural refinement method: characterization of hydrogen bonding in the orytricha nova G-1uar

    Energy Technology Data Exchange (ETDEWEB)

    Batista, Enrique R [Los Alamos National Laboratory; Newcomer, Micharel B [YALE UNIV; Raggin, Christina M [YALE UNIV; Gascon, Jose A [YALE UNIV; Loria, J Patrick [YALE UNIV; Batista, Victor S [YALE UNIV

    2008-01-01

    This paper generalizes the MoD-QM/MM hybrid method, developed for ab initio computations of protein electrostatic potentials [Gasc6n, l.A.; Leung, S.S.F.; Batista, E.R.; Batista, V.S. J. Chem. Theory Comput. 2006,2, 175-186], as a practical algorithm for structural refinement of extended systems. The computational protocol involves a space-domain decomposition scheme for the formal fragmentation of extended systems into smaller, partially overlapping, molecular domains and the iterative self-consistent energy minimization of the constituent domains by relaxation of their geometry and electronic structure. The method accounts for mutual polarization of the molecular domains, modeled as Quantum-Mechanical (QM) layers embedded in the otherwise classical Molecular-Mechanics (MM) environment according to QM/MM hybrid methods. The method is applied to the description of benchmark models systems that allow for direct comparisons with full QM calculations, and subsequently applied to the structural characterization of the DNA Oxytricha nova Guanine quadruplex (G4). The resulting MoD-QM/MM structural model of the DNA G4 is compared to recently reported highresolution X-ray diffraction and NMR models, and partially validated by direct comparisons between {sup 1}H NMR chemical shifts that are highly sensitive to hydrogen-bonding and stacking interactions and the corresponding theoretical values obtained at the density functional theory DFT QM/MM (BH&H/6-31 G*:Amber) level in conjunction with the gauge independent atomic orbital (GIAO) method for the ab initio self consistent-field (SCF) calculation of NMR chemical shifts.

  17. The Factors Affecting the Adoption of Enviromental Management Accounting in the Oil Refining and Petrochemical Companies with Structural Equation Modeling Aprpoach

    Directory of Open Access Journals (Sweden)

    Zohre Karimi

    2017-07-01

    Full Text Available Introduction: Today, businesses must focus on profits on the one hand and social and environmental issues on the other hand to make balance between them. Conservation and sustainability are increasingly dependent on observance of corporate social responsibilities. For this reason, business units report on their sustainability and environmental accounting. The aim of this study was to examine and model the factors influencing the use of environmental management accounting tools from the points of view of financial managers and assistants who are in the oil refining and petrochemical companies. Method: The method used in this study was based on a descriptive survey and its design was quasi-experimental. For the field of study, a questionnaire including 5 general and 31 specific questions was used. The population consisted of financial administrators and assistants in oil refining and petrochemical companies, a subsidiary of the national oil company. There was no sampling method used and we tested the whole society including 182 people. To evaluate the reliability of the questionnaire, Cronbach’s Alpha and spilit-half were used. The measurement tools used in the study were reliable and none of the questions was removed. One sample t-test, Pearson correlation, confirmatory factor analysis, path analysis, structural equation modeling, two sample T-test and analysis of variance were performed by using LISREL and SPSS software. Results: The result of this test by using confirmatory factor analysis and structural equation test showed that the significance level of all the factors were larger than 1/96 and all the routes specified in the model were significant. Culture of the society in dealing with environmental issues, with a significance level of 5/54, had the greatest impact among the factors influencing the use of environmental management accounting tools. Conclusion: According to the results of the study, it is recommended that, by using

  18. Proceedings of the DGMK-conference 'Chances for innovative processes at the interface between refining and petrochemistry'. Authors' manuscripts

    Energy Technology Data Exchange (ETDEWEB)

    Emig, G.; Gallei, E.; Luecke, B.; Weitkamp, J. (eds.)

    2002-07-01

    The latest developments in the field of petrochemical refining are reviewed in 37 papers. Main topics are catalysts developments for various chemical reactions, ionic liquids, zeolite and metal catalysts. (uke)

  19. Crystal structure refinement, dielectric and magnetic properties of Ca/Pb substituted SrFe{sub 12}O{sub 19} hexaferrites

    Energy Technology Data Exchange (ETDEWEB)

    Hooda, Ashima [Department of Physics, Deenbandhu Chhotu Ram University of Science and Technology, Murthal 131039, Haryana (India); Sanghi, Sujata, E-mail: sutkash@yahoo.com [Department of Applied Physics, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana (India); Agarwal, Ashish [Department of Applied Physics, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana (India); Dahiya, Reetu [Department of Physics, Hindu Girls College, Sonepat 131001, Haryana (India)

    2015-08-01

    SrFe{sub 12}O{sub 19} (SFO), Sr{sub 0.5}Ca{sub 0.5}Fe{sub 12}O{sub 19} (SCFO) and Sr{sub 0.5}Pb{sub 0.5}Fe{sub 12}O{sub 19} (SPFO) hexaferrites have been synthesized by a conventional solid state reaction technique. Powder X-ray diffraction and Rietveld refinement confirm the presence of M-type hexagonal phase in prepared samples. However in SCFO, secondary phase was also present with main phase. Analysis of Nyquist's plots of SFO hexaferrite revealed the contribution of many electrically active regions corresponding to bulk mechanism, distribution of grain boundaries and electrode processes also. Both conductivity and electric modulus formalisms have been employed to study the relaxation dynamics of charge carriers. A perfect overlapping of the normalized plots of modulus isotherms on a single ‘super curve’ for all the studied temperatures reveals a temperature independence of dynamic processes involved in conduction and for relaxation. In SPFO sample coercivity is reduced effectively but accompanied with increase in magnetization, which is requirement for hexaferrites to be used as magnetic recording media. - Highlights: • Samples have hexagonal phase with space group P6{sub 3}/mmc. • SPFO hexaferrite may be used for microwave devices. • SPFO hexaferrite may be used for magnetic recording media.

  20. Relational Demonic Fuzzy Refinement

    Directory of Open Access Journals (Sweden)

    Fairouz Tchier

    2014-01-01

    Full Text Available We use relational algebra to define a refinement fuzzy order called demonic fuzzy refinement and also the associated fuzzy operators which are fuzzy demonic join (⊔fuz, fuzzy demonic meet (⊓fuz, and fuzzy demonic composition (□fuz. Our definitions and properties are illustrated by some examples using mathematica software (fuzzy logic.

  1. Tax issues in structuring gas process arrangements

    International Nuclear Information System (INIS)

    Iverach, R.J.

    1999-01-01

    The current status of various tax issues regarding ownership, operation and financing of gas processing facilities in Canada was discussed. Frequently, energy companies are not taxed because of their large pools of un-depreciated capital cost and other resource related accounts. In addition, their time horizons for taxability are being extended in line with the expansion of their businesses. However, other investors are fully taxable, hence they wish to shelter their income through the use of tax efficient investment arrangements. This paper provides a detailed description of the tax treatment of gas processing facilities, tax implications of various structures between the producer and the investor such as lease, processing fee arrangements etc., and use of 'Canadian Renewable and Conservation Expense' (CRCE) for cogeneration projects within processing plants. All these need to be considered before completing a financing transaction involving a gas processing facility, since the manner in which the transaction is completed will determine the advantages and benefits from an income tax perspective. The accounting and legal aspects must be similarly scrutinized to ensure that the intended results for all parties are achieved. 8 figs

  2. Enstatite, Mg2Si2O6: A neutron diffraction refinement of the crystal structure and a rigid-body analysis of the thermal vibration

    International Nuclear Information System (INIS)

    Ghose, S.; Schomaker, V.; McMullan, R.K.

    1986-01-01

    Synthetic enstatite, Mg 2 Si 2 O 6 , is orthorhombic, space group Pbca, with eight formula units per cell and lattice parameters a = 18.235(3), b = 8.818(1), c = 5.179(1) A at 23 0 C. A least-squares structure refinement based on 1790 neutron intensity data converged with an agreement factor R(F 2 ) = 0.032, yielding Mg-O and Si-O bond lengths with standard deviations of 0.0007 and 0.0008 A, respectively. The variations observed in the Si-O bond lengths within the silicate tetrahedra A and B are caused by the differences in primary coordination of the oxygen atoms and the proximity of the magnesium ions to the silicon atoms. The latter effect is most pronounced for the bridging bonds of tetrahedron. A. The smallest O-Si-O angle is the result of edge-sharing by the Mg(2) octahedron and the A tetrahedron. An analysis of rigid-body thermal vibrations of the two crystallographically independent [SiO 4 ] tetrahedra indicates considerable librational motion, leading to a thermal correction of apparent Si-O bond lengths as large as +0.002 A at room temperature. (orig.)

  3. Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation

    International Nuclear Information System (INIS)

    Smith, Kyle K. G.; Rossky, Peter J.; Poulsen, Jens Aage; Cunsolo, A.

    2014-01-01

    The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0 K, n = 21.24 nm −3 ) and (T = 23.0 K, n = 24.61 nm −3 ), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8 nm −1 . At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k ∼ 20.0 nm −1 para-hydrogen provides a test case for improved approximations to quantum dynamics

  4. Rietveld refinement of the crystal structure of perovskite solar cells using CH3NH3PbI3 and other compounds

    Science.gov (United States)

    Ando, Yuji; Ohishi, Yuya; Suzuki, Kohei; Suzuki, Atsushi; Oku, Takeo

    2018-01-01

    The crystal structures of perovskite thin films including CH3NH3PbI3, CH3NH3Pb1-xSbxI3, and CH3NH3PbI3-yCly in the solar cell configuration were studied by using Rietveld refinement. For the CH3NH3PbI3 and CH3NH3Pb1-xSbxI3 samples, satisfactory agreement with the measured profiles was obtained with a weighted profile R-factor (Rwp) of as low as 3%. It was shown that the site occupancy of methylammonium (MA) was decreased in the antimonized cell due to the compensation effect of an increased positive charge brought about by replacing Pb2+ with Sb3+. Photovoltaic measurements showed that the power conversion efficiency was enhanced by adding a small amount of Sb to the CH3NH3PbI3 cell, but it was monotonically decreased as the mole fraction of Sb exceeded 0.03. This variation of the conversion efficiency was considered as a result of suppressed crystallization of PbI2 and carrier recombination via MA vacancies in the antimonized cells. In the case of CH3NH3PbI2.88Cl0.12 sample, the agreement with the measured profile with an Rwp of as high as 7% suggested the co-existence of cubic and tetragonal phases in the chlorinated cell.

  5. A crystal-structure refinement of synthetic brannerite, UTi2O6, and its bearing on rate of alkaline-carbonate leaching of brannerite in ore

    International Nuclear Information System (INIS)

    Szymanski, J.T.; Scott, J.D.

    1982-01-01

    The crystal structure of synthetic, stoichiometric brannerite, UTi 2 O 6 , has been refined to R=2.23% from MoKα radiation. Monoclinic, with space group C2/m, a 9.8123(15), b 3.7697(6), c 6.9253(9) A, β 118.957(6) 0 , brannerite is isostructural with thoruitite, ThTi 2 O 6 (Ruh β Wadsley 1966). The co-ordination of U by O is distorted octahedral, the bond distances being 2 x 2.252(2), 4 x 2.296(1) A. There is an additional pair of short nonbonded U-O contacts, 2 x 2.824(2) A. The co-ordination around Ti is also distorted octahedral, with the Ti-O distance between 1.854(3) and 2.104(3) A. The depth of penetration of an alkaline-carbonate leaching solution into natural brannerite from Eldorado, Saskatchewan, has been found to vary nonuniformly with both time and crystallographic direction of leaching attack. The rate of dissolution for a free crystal is 1.33 cubic micrometers per second or, using the density calculated from the cell data, 8.5 x 10 -12 g/s

  6. A Method to Increase Current Density in a Mono Element Internal Tin Processed Superconductor Utilizing Zr Oxide to Refine Grain Size; Final Report Phase 2

    International Nuclear Information System (INIS)

    Zeitlin, Bruce A.; Gregory, Eric

    2008-01-01

    The effect of Oxygen on (Nb1Zr)3Sn multifilament conductors manufactured by the Mono Element Internal Tin (MEIT) process was explored to improve the current density by refining the grain size. This followed work first done by General Electric on the Nb3Sn tape process. Techniques to fabricate the more difficult Nb1Zr composites are described and allowed fabrication of long lengths of .254 mm diameter wire from an 88.9 mm diameter billet. Oxygen was incorporated through the use of SnO2 mixed with tin powder and incorporated into the core. These were compared to samples with Ti+Sn and Cu+Sn cores. Heat treatments covered the range of 700 C to 1000 C. Current density vs. H, grain size, and reaction percentages are provided for the materials tested. The Oxygen gave superior results in the temperature range of 815-1000 C. It also stabilized the filament geometry of the array in comparison to the other additions at the higher temperatures. At 815 C a peak in layer Jc yielded values of 2537 A/mm2 at 12 T and 1353 A/mm2 at 15T, 8-22% and 30-73% greater respectively than 700 C values. Results with Oxygen at high temperature show the possibility of high speed continuous reaction of the composite versus the current batch or react in place methods. In general the Ti additions gave superior results at the lower reaction temperature. Future work is suggested to determine if the 815 C reaction temperature can lead to higher current density in high tin (Nb1Zr+Ox)3Sn conductors. A second technique incorporated oxygen directly into the Nb1Zr rods through heat treatment with Nb2O5 at 1100 C for 100 hours in vacuum prior to extrusion. The majority of the filaments reduced properly in the composite but some local variations in hardness led to breakage at smaller diameters.

  7. Linkages between the markets for crude oil and the markets for refined products

    International Nuclear Information System (INIS)

    Didziulis, V.S.

    1990-01-01

    To understand the crude oil price determination process it is necessary to extend the analysis beyond the markets for petroleum. Crude oil prices are determined in two closely related markets: the markets for crude oil and the markets for refined products. An econometric-linear programming model was developed to capture the linkages between the markets for crude oil and refined products. In the LP refiners maximize profits given crude oil supplies, refining capacities, and prices of refined products. The objective function is profit maximization net of crude oil prices. The shadow price on crude oil gives the netback price. Refined product prices are obtained from the econometric models. The model covers the free world divided in five regions. The model is used to analyze the impacts on the markets of policies that affect crude oil supplies, the demands for refined products, and the refining industry. For each scenario analyzed the demand for crude oil is derived from the equilibrium conditions in the markets for products. The demand curve is confronted with a supply curve which maximizes revenues providing an equilibrium solution for both crude oil and product markets. The model also captures crude oil price differentials by quality. The results show that the demands for crude oil are different across regions due to the structure of the refining industries and the characteristics of the demands for refined products. Changes in the demands for products have a larger impact on the markets than changes in the refining industry. Since markets for refined products and crude oil are interrelated they can't be analyzed individually if an accurate and complete assessment of a policy is to be made. Changes in only one product market in one region affect the other product markets and the prices of crude oil

  8. Numerical solution of plasma fluid equations using locally refined grids

    International Nuclear Information System (INIS)

    Colella, P.

    1997-01-01

    This paper describes a numerical method for the solution of plasma fluid equations on block-structured, locally refined grids. The plasma under consideration is typical of those used for the processing of semiconductors. The governing equations consist of a drift-diffusion model of the electrons and an isothermal model of the ions coupled by Poisson's equation. A discretization of the equations is given for a uniform spatial grid, and a time-split integration scheme is developed. The algorithm is then extended to accommodate locally refined grids. This extension involves the advancement of the discrete system on a hierarchy of levels, each of which represents a degree of refinement, together with synchronization steps to ensure consistency across levels. A brief discussion of a software implementation is followed by a presentation of numerical results

  9. Sequencing of Dust Filter Production Process Using Design Structure Matrix (DSM)

    Science.gov (United States)

    Sari, R. M.; Matondang, A. R.; Syahputri, K.; Anizar; Siregar, I.; Rizkya, I.; Ursula, C.

    2018-01-01

    Metal casting company produces machinery spare part for manufactures. One of the product produced is dust filter. Most of palm oil mill used this product. Since it is used in most of palm oil mill, company often have problems to address this product. One of problem is the disordered of production process. It carried out by the job sequencing. The important job that should be solved first, least implement, while less important job and could be completed later, implemented first. Design Structure Matrix (DSM) used to analyse and determine priorities in the production process. DSM analysis is sort of production process through dependency sequencing. The result of dependency sequences shows the sequence process according to the inter-process linkage considering before and after activities. Finally, it demonstrates their activities to the coupled activities for metal smelting, refining, grinding, cutting container castings, metal expenditure of molds, metal casting, coating processes, and manufacture of molds of sand.

  10. Refining margins and prospects

    International Nuclear Information System (INIS)

    Baudouin, C.; Favennec, J.P.

    1997-01-01

    Refining margins throughout the world have remained low in 1996. In Europe, in spite of an improvement, particularly during the last few weeks, they are still not high enough to finance new investments. Although the demand for petroleum products is increasing, experts are still sceptical about any rapid recovery due to prevailing overcapacity and to continuing capacity growth. After a historical review of margins and an analysis of margins by regions, we analyse refining over-capacities in Europe and the unbalances between production and demand. Then we discuss the current situation concerning barriers to the rationalization, agreements between oil companies, and the consequences on the future of refining capacities and margins. (author)

  11. North American refining

    International Nuclear Information System (INIS)

    Osten, James; Haltmaier, Susan

    2000-01-01

    This article examines the current status of the North American refining industry, and considers the North American economy and the growth in demand in the petroleum industry, petroleum product demand and quality, crude oil upgrading to meet product standards, and changes in crude oil feedstocks such as the use of heavier crudes and bitumens. Refining expansion, the declining profits in refining, and changes due to environmental standards are discussed. The Gross Domestic Product and oil demand for the USA, Canada, Mexico, and Venezuela for the years 1995-2020 are tabulated

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1997-10-08

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

  13. Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package.

    Science.gov (United States)

    Borbulevych, Oleg Y; Plumley, Joshua A; Martin, Roger I; Merz, Kenneth M; Westerhoff, Lance M

    2014-05-01

    Macromolecular crystallographic refinement relies on sometimes dubious stereochemical restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule and any covalently bound ligand(s). The ligand stereochemical restraint file (CIF) requires a priori understanding of the ligand geometry within the active site, and creation of the CIF is often an error-prone process owing to the great variety of potential ligand chemistry and structure. Stereochemical restraints have been replaced with more robust functionals through the integration of the linear-scaling, semiempirical quantum-mechanics (SE-QM) program DivCon with the PHENIX X-ray refinement engine. The PHENIX/DivCon package has been thoroughly validated on a population of 50 protein-ligand Protein Data Bank (PDB) structures with a range of resolutions and chemistry. The PDB structures used for the validation were originally refined utilizing various refinement packages and were published within the past five years. PHENIX/DivCon does not utilize CIF(s), link restraints and other parameters for refinement and hence it does not make as many a priori assumptions about the model. Across the entire population, the method results in reasonable ligand geometries and low ligand strains, even when the original refinement exhibited difficulties, indicating that PHENIX/DivCon is applicable to both single-structure and high-throughput crystallography.

  14. Solvent refined coal (SRC) process. Flashing of SRC-II slurry in the vacuum column on Process Development Unit P-99. Interim report, February-June 1980

    Energy Technology Data Exchange (ETDEWEB)

    Gray, J. A.; Mathias, S. T.

    1980-10-01

    This report presents the results of 73 tests on the vacuum flash system of Process Development Unit P-99 performed during processing of three different coals; the second batch, fourth shipment (low ash batch) of Powhatan No. 5 Mine (LR-27383), Powhatan No. 6 Mine (LR-27596) and Ireland Mine (LR-27987). The objective of this work was to obtain experimental data for use in confirming and improving the design of the vacuum distillation column for the 6000 ton/day SRC-II Demonstration Plant. The 900/sup 0/F distillate content of the bottoms and the percent of feed flashed overhead were correlated with flash zone operating conditions for each coal, and the observed differences in performance were attributed to differences in the feed compositions. Retrogressive reactions appeared to be occurring in the 900/sup 0/F+ pyridine soluble material leading to an increase in the quantity of pyridine insoluble organic matter. Stream physical properties determined include specific gravity, viscosity and melting point. Elemental, distillation and solvent analyses were used to calculate component material balances. The Technology and Materials Department has used these results in a separate study comparing experimental K-values and vapor/liquid split with CHAMP computer program design predictions.

  15. Refinement by interface instantiation

    DEFF Research Database (Denmark)

    Hallerstede, Stefan; Hoang, Thai Son

    2012-01-01

    be easily refined. Our first contribution hence is a proposal for a new construct called interface that encapsulates the external variables, along with a mechanism for interface instantiation. Using the new construct and mechanism, external variables can be refined consistently. Our second contribution...... is an approach for verifying the correctness of Event-B extensions using the supporting Rodin tool. We illustrate our approach by proving the correctness of interface instantiation....

  16. Relational Demonic Fuzzy Refinement

    OpenAIRE

    Tchier, Fairouz

    2014-01-01

    We use relational algebra to define a refinement fuzzy order called demonic fuzzy refinement and also the associated fuzzy operators which are fuzzy demonic join $({\\bigsqcup }_{\\mathrm{\\text{f}}\\mathrm{\\text{u}}\\mathrm{\\text{z}}})$ , fuzzy demonic meet $({\\sqcap }_{\\mathrm{\\text{f}}\\mathrm{\\text{u}}\\mathrm{\\text{z}}})$ , and fuzzy demonic composition $({\\square }_{\\mathrm{\\text{f}}\\mathrm{\\text{u}}\\mathrm{\\text{z}}})$ . Our definitions and properties are illustrated by some examples using ma...

  17. Region-of-interest volumetric visual hull refinement

    KAUST Repository

    Knoblauch, Daniel; Kuester, Falko

    2010-01-01

    This paper introduces a region-of-interest visual hull refinement technique, based on flexible voxel grids for volumetric visual hull reconstructions. Region-of-interest refinement is based on a multipass process, beginning with a focussed visual

  18. Expertise and processing distorted structure in chess.

    Science.gov (United States)

    Bartlett, James C; Boggan, Amy L; Krawczyk, Daniel C

    2013-01-01

    A classic finding in research on human expertise and knowledge is that of enhanced memory for stimuli in a domain of expertise as compared to either stimuli outside that domain, or within-domain stimuli that have been degraded or distorted in some way. However, we do not understand how experts process degradation or distortion of stimuli within the expert domain (e.g., a face with the eyes, nose, and mouth in the wrong positions, or a chessboard with pieces placed randomly). Focusing on the domain of chess, we present new fMRI evidence that when experts view such distorted/within-domain stimuli, they engage an active search for structure-a kind of exploratory chunking-that involves a component of a prefrontal-parietal network linked to consciousness, attention and working memory.

  19. Separation of CsCl and SrCl_2 from a ternary CsCl-SrCl_2-LiCl via a zone refining process for waste salt minimization of pyroprocessing

    International Nuclear Information System (INIS)

    Shim, Moonsoo; Choi, Ho Gil; Yi, Kyung Woo; Hwang, Il Soon; Lee, Jong Hyeon

    2016-01-01

    The purification of LiCl salt mixture has traditionally been carried out by a melt crystallization process. To improve the throughput of zone refining, three heaters were installed in the zone refiner. The zone refining method was used to grow pure LiCl salt ingots from LiCl-CsCl-SrCl_2 salt mixture. The main investigated parameters were the heater speed and the number of passes. A change in the LiCl crystal grain size was observed according to the horizontal direction. From each zone refined salt ingot, samples were collected horizontally. To analyze the concentrations of Sr and Cs, an inductively coupled plasma optical emission spectrometer and inductively coupled plasma mass spectrometer were used, respectively. The experimental results show that Sr and Cs concentrations at the initial region of the ingot were low and reached their peak at the final freezing region of the salt ingot. Concentration results of zone refined salt were compared with theoretical results yielded by the proposed model to validate its predictions. The k_e_f_f of Sr and Cs were 0.13 and 0.11, respectively. The decontamination factors of Sr and Cs were 450 and 1650, respectively. - Highlights: • The LiCl-CsCl-SrCl_2 salt ingot was purified by zone refining technique to minimize waste salt. • The concentration distribution of Cs and Sr were analyzed by mass transfer equation. • The decontamination factors of Cs and Sr were 1600 and 450 respectively in case of 60% of recovery yield.

  20. Separation of CsCl and SrCl{sub 2} from a ternary CsCl-SrCl{sub 2}-LiCl via a zone refining process for waste salt minimization of pyroprocessing

    Energy Technology Data Exchange (ETDEWEB)

    Shim, Moonsoo [Graduate School of Energy Science and Technology, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon, 34134 (Korea, Republic of); Choi, Ho Gil; Yi, Kyung Woo; Hwang, Il Soon [Graduate School of Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 08826 (Korea, Republic of); Lee, Jong Hyeon, E-mail: jonglee@cnu.ac.kr [Graduate School of Energy Science and Technology, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon, 34134 (Korea, Republic of); Graduate School of Department of Advanced Materials Engineering, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon, 34134 (Korea, Republic of); Rapid Solidified Materials Research Center, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon, 34134 (Korea, Republic of)

    2016-11-15

    The purification of LiCl salt mixture has traditionally been carried out by a melt crystallization process. To improve the throughput of zone refining, three heaters were installed in the zone refiner. The zone refining method was used to grow pure LiCl salt ingots from LiCl-CsCl-SrCl{sub 2} salt mixture. The main investigated parameters were the heater speed and the number of passes. A change in the LiCl crystal grain size was observed according to the horizontal direction. From each zone refined salt ingot, samples were collected horizontally. To analyze the concentrations of Sr and Cs, an inductively coupled plasma optical emission spectrometer and inductively coupled plasma mass spectrometer were used, respectively. The experimental results show that Sr and Cs concentrations at the initial region of the ingot were low and reached their peak at the final freezing region of the salt ingot. Concentration results of zone refined salt were compared with theoretical results yielded by the proposed model to validate its predictions. The k{sub eff} of Sr and Cs were 0.13 and 0.11, respectively. The decontamination factors of Sr and Cs were 450 and 1650, respectively. - Highlights: • The LiCl-CsCl-SrCl{sub 2} salt ingot was purified by zone refining technique to minimize waste salt. • The concentration distribution of Cs and Sr were analyzed by mass transfer equation. • The decontamination factors of Cs and Sr were 1600 and 450 respectively in case of 60% of recovery yield.

  1. Preparation of refined oils, etc

    Energy Technology Data Exchange (ETDEWEB)

    1931-02-03

    A process is disclosed for the preparation of refined sulfur-containing oils from sulfur-containing crude oils obtained by distillation of bituminous limestone, characterized by this crude oil being first subjected to a purification by distillation with steam in the known way, then treated with lime and chloride of lime and distilled preferably in the presence of zinc powder, whereby in this purification a rectification can be added for the purpose of recovering definite fractions.

  2. Bauxite Mining and Alumina Refining

    OpenAIRE

    Donoghue, A. Michael; Frisch, Neale; Olney, David

    2014-01-01

    Objective: To describe bauxite mining and alumina refining processes and to outline the relevant physical, chemical, biological, ergonomic, and psychosocial health risks. Methods: Review article. Results: The most important risks relate to noise, ergonomics, trauma, and caustic soda splashes of the skin/eyes. Other risks of note relate to fatigue, heat, and solar ultraviolet and for some operations tropical diseases, venomous/dangerous animals, and remote locations. Exposures to bauxite dust,...

  3. Decomposability and convex structure of thermal processes

    Science.gov (United States)

    Mazurek, Paweł; Horodecki, Michał

    2018-05-01

    We present an example of a thermal process (TP) for a system of d energy levels, which cannot be performed without an instant access to the whole energy space. This TP is uniquely connected with a transition between some states of the system, that cannot be performed without access to the whole energy space even when approximate transitions are allowed. Pursuing the question about the decomposability of TPs into convex combinations of compositions of processes acting non-trivially on smaller subspaces, we investigate transitions within the subspace of states diagonal in the energy basis. For three level systems, we determine the set of extremal points of these operations, as well as the minimal set of operations needed to perform an arbitrary TP, and connect the set of TPs with thermomajorization criterion. We show that the structure of the set depends on temperature, which is associated with the fact that TPs cannot increase deterministically extractable work from a state—the conclusion that holds for arbitrary d level system. We also connect the decomposability problem with detailed balance symmetry of an extremal TPs.

  4. Effect of processing on phenolic composition of dough and bread fractions made from refined and whole wheat flour of three wheat varieties.

    Science.gov (United States)

    Lu, Yingjian; Luthria, Devanand; Fuerst, E Patrick; Kiszonas, Alecia M; Yu, Liangli; Morris, Craig F

    2014-10-29

    This study investigated the effect of breadmaking on the assay of phenolic acids from flour, dough, and bread fractions of three whole and refined wheat varieties. Comparison of the efficacy of two commonly used methods for hydrolysis and extraction of phenoilc acids showed that yields of total phenolic acids (TPA) were 5-17% higher among all varieties and flour types when samples were directly hydrolyzed in the presence of ascorbate and EDTA as compared to the method separating free, soluble conjugates and bound, insoluble phenolic acids. Ferulic acid (FA) was the predominant phenolic acid, accounting for means of 59 and 81% of TPA among all refined and whole wheat fractions, respectively. All phenolic acids measured were more abundant in whole wheat than in refined samples. Results indicated that the total quantified phenolic acids did not change significantly when breads were prepared from refined and whole wheat flour. Thus, the potential phytochemical health benefits of total phenolic acids appear to be preserved during bread baking.

  5. Extraction and Refinement Strategy for Detection of Autism in 18-Month-Olds: A Guarantee of Higher Sensitivity and Specificity in the Process of Mass Screening

    Science.gov (United States)

    Honda, Hideo; Shimizu, Yasuo; Nitto, Yukari; Imai, Miho; Ozawa, Takeshi; Iwasa, Mitsuaki; Shiga, Keiko; Hira, Tomoko

    2009-01-01

    Background: For early detection of autism, it is difficult to maintain an efficient level of sensitivity and specificity based on observational data from a single screening. The Extraction and Refinement (E&R) Strategy utilizes a public children's health surveillance program to produce maximum efficacy in early detection of autism. In the…

  6. Optimizing refiner operation with statistical modelling

    Energy Technology Data Exchange (ETDEWEB)

    Broderick, G [Noranda Research Centre, Pointe Claire, PQ (Canada)

    1997-02-01

    The impact of refining conditions on the energy efficiency of the process and on the handsheet quality of a chemi-mechanical pulp was studied as part of a series of pilot scale refining trials. Statistical models of refiner performance were constructed from these results and non-linear optimization of process conditions were conducted. Optimization results indicated that increasing the ratio of specific energy applied in the first stage led to a reduction of some 15 per cent in the total energy requirement. The strategy can also be used to obtain significant increases in pulp quality for a given energy input. 20 refs., 6 tabs.

  7. Influence of melting and filtration processes on the structure and mechanical properties of aluminum alloys

    Directory of Open Access Journals (Sweden)

    M. Dudyk

    2008-10-01

    Full Text Available In the article are presented the results of the study on the applied upgrading processes such as refining, modification and filtration of thenear eutectics alloy EN AC- 44000, AlSi11, (AK11, cast into the chill. The upgrading processes applied to the said alloy caused, incomparison to the alloy which was not upgraded, significant differences in the shape of the crystallization curves, obtained in the graphicrecord of the ATD-AED method. It was demonstrated the existence of connections between the thermal and electric phenomena duringsolidification and crystallization of the studied silumin. The obtained results of the metallographic analysis showed the occurrence of theimpurities within the alloy structure in the form of porosity and oxides following the metallurgical processing (in pig sows. The primarystudies on microstructure of the cast ceramic filters have demonstrated the purposefulness of introduction of the filtration process to thetechnology of aluminum alloys manufacturing. The microstructures of the filters cast with the studied alloys illustrate the extent anddeployment of the impurities retained (in the filter during the process of samples casting for measurement of the mechanical strengthproperties. On the example of the near eutectics alloy AK11, it has been demonstrated, that in comparison to the refined alloy there isa possibility to obtain significant improvement of mechanical properties, and especially elongation A5 and impact strength KCV.

  8. European refining: evolution or revolution?

    International Nuclear Information System (INIS)

    Cuthbert, N.

    1999-01-01

    A recent detailed analysis of the refining business in Europe (by Purvin and Gurtz) was used to highlight some key issues facing the industry. The article was written under five sub-sections: (i) economic environment (assessment of the economic prospects for Europe), (ii) energy efficiency and global warming (lists the four points of the EU car makers' voluntary agreement), (iii) fuel quality and refinery investment (iv) refinery capacity and utilisation and (v) industry structure and development. Diagrams show GDP per capita for East and West, European road fuel demand to 2015 and European net trade and European refinery ownership by crude capacity. It was concluded that the future of refining in Europe is 'exciting and challenging' and there are likely to be more large joint venture refineries. (UK)

  9. New insights into the crystal chemistry of agardite-(Ce): refinement of the crystal structure, hydrogen bonding, and epitaxial intergrowths with the Sb-analogue of auriacusite

    Science.gov (United States)

    Aksenov, Sergey M.; Chukanov, Nikita V.; Göttlicher, Jörg; Möckel, Steffen; Varlamov, Dmitriy; Van, Konstantin V.; Rastsvetaeva, Ramiza K.

    2018-01-01

    Agardite-(Ce) from Clara Mine, Schwarzwald, Germany, has been investigated by means of electron microprobe analysis, single-crystal X-ray analysis, XANES spectroscopy and IR spectroscopy. Hexagonal unit-cell parameters are: a = 13.598(6), c = 5.954(3) Å; V = 953.5(2) Å3; space group P63/ m. The structure has been solved and refined to final R 1 = 3.87%, w R 2 = 5.02 for 786 I > 3 σ( I). Hydrogen atoms have been localized. The crystal-chemical formula is ( Z = 2): A(1)(Ce0.82Ca0.14Sr0.04)Σ1.00 A(2)(Ca0.03Ce0.02)Σ0.05 [Cu5.75(Fe3+, Mn)0.20]Σ5.95 [ T(1)(AsO4) 2.96 T(2) (SbO4)0.04)]Σ3.00 (OH)5.96O0.04·3H2O. Hydrogen bonding in agardite-series minerals has been characterized for the first time. IR spectra of agardite-(Ce) and agardite-(Nd) from Lavrion used for comparison, as well as structural data indicate the presence of isolated H+ cations that do not form strong covalent bonds with coordinating O atoms. Agardite-(Ce) from Clara Mine forms epitaxial growths with the Sb-analogue of auriacusite. The latter mineral was characterized by EDS analyses; its typical empirical formulae are {Ca}_{0.0 6} {Ce}_{0.0 4} {Fe}^{ 3+ }{}_{ 1.0 6} {Cu}_{0. 8 9}[(SbO4)0.58(AsO4)0.38(SiO4)0.04]Σ1.00(O,OH) and {Ca}_{0.0 7 5} {Ce}_{0.0 4} {Fe}^{ 3+ }{}_{0. 9 3} {Cu}_{0. 9 7}[(SbO4)0.59(AsO4)0.35(SiO4)0.06]Σ1.00(O,OH). The formation of uniaxial growths of the Sb-analogue of auriacusite and agardite-(Ce) is caused by the close values of their c parameters (for auriacusite s.s. c = 5.9501(5) Å). Three-valence state of iron and five-valence of antimony in both minerals has been validated by means of Fe K- and Sb L 2,3-edge XANES spectroscopy.

  10. Profex: a graphical user interface for the Rietveld refinement program BGMN.

    Science.gov (United States)

    Doebelin, Nicola; Kleeberg, Reinhard

    2015-10-01

    Profex is a graphical user interface for the Rietveld refinement program BGMN . Its interface focuses on preserving BGMN 's powerful and flexible scripting features by giving direct access to BGMN input files. Very efficient workflows for single or batch refinements are achieved by managing refinement control files and structure files, by providing dialogues and shortcuts for many operations, by performing operations in the background, and by providing import filters for CIF and XML crystal structure files. Refinement results can be easily exported for further processing. State-of-the-art graphical export of diffraction patterns to pixel and vector graphics formats allows the creation of publication-quality graphs with minimum effort. Profex reads and converts a variety of proprietary raw data formats and is thus largely instrument independent. Profex and BGMN are available under an open-source license for Windows, Linux and OS X operating systems.

  11. Refining margins: recent trends

    International Nuclear Information System (INIS)

    Baudoin, C.; Favennec, J.P.

    1999-01-01

    Despite a business environment that was globally mediocre due primarily to the Asian crisis and to a mild winter in the northern hemisphere, the signs of improvement noted in the refining activity in 1996 were borne out in 1997. But the situation is not yet satisfactory in this sector: the low return on invested capital and the financing of environmental protection expenditure are giving cause for concern. In 1998, the drop in crude oil prices and the concomitant fall in petroleum product prices was ultimately rather favorable to margins. Two elements tended to put a damper on this relative optimism. First of all, margins continue to be extremely volatile and, secondly, the worsening of the economic and financial crisis observed during the summer made for a sharp decline in margins in all geographic regions, especially Asia. Since the beginning of 1999, refining margins are weak and utilization rates of refining capacities have decreased. (authors)

  12. Refining and petrochemicals

    Energy Technology Data Exchange (ETDEWEB)

    Constancio, Silva

    2006-07-01

    In 2004, refining margins showed a clear improvement that persisted throughout the first three quarters of 2005. This enabled oil companies to post significantly higher earnings for their refining activity in 2004 compared to 2003, with the results of the first half of 2005 confirming this trend. As for petrochemicals, despite a steady rise in the naphtha price, higher cash margins enabled a turnaround in 2004 as well as a clear improvement in oil company financial performance that should continue in 2005, judging by the net income figures reported for the first half-year. Despite this favorable business environment, capital expenditure in refining and petrochemicals remained at a low level, especially investment in new capacity, but a number of projects are being planned for the next five years. (author)

  13. Refining and petrochemicals

    International Nuclear Information System (INIS)

    Constancio, Silva

    2006-01-01

    In 2004, refining margins showed a clear improvement that persisted throughout the first three quarters of 2005. This enabled oil companies to post significantly higher earnings for their refining activity in 2004 compared to 2003, with the results of the first half of 2005 confirming this trend. As for petrochemicals, despite a steady rise in the naphtha price, higher cash margins enabled a turnaround in 2004 as well as a clear improvement in oil company financial performance that should continue in 2005, judging by the net income figures reported for the first half-year. Despite this favorable business environment, capital expenditure in refining and petrochemicals remained at a low level, especially investment in new capacity, but a number of projects are being planned for the next five years. (author)

  14. Declarative event based models of concurrency and refinement in psi-calculi

    DEFF Research Database (Denmark)

    Normann, Håkon; Johansen, Christian; Hildebrandt, Thomas

    2015-01-01

    Psi-calculi constitute a parametric framework for nominal process calculi, where constraint based process calculi and process calculi for mobility can be defined as instances. We apply here the framework of psi-calculi to provide a foundation for the exploration of declarative event-based process...... calculi with support for run-time refinement. We first provide a representation of the model of finite prime event structures as an instance of psi-calculi and prove that the representation respects the semantics up to concurrency diamonds and action refinement. We then proceed to give a psi......-calculi representation of Dynamic Condition Response Graphs, which conservatively extends prime event structures to allow finite representations of (omega) regular finite (and infinite) behaviours and have been shown to support run-time adaptation and refinement. We end by outlining the final aim of this research, which...

  15. Refining - Panorama 2008

    International Nuclear Information System (INIS)

    2008-01-01

    Investment rallied in 2007, and many distillation and conversion projects likely to reach the industrial stage were announced. With economic growth sustained in 2006 and still pronounced in 2007, oil demand remained strong - especially in emerging countries - and refining margins stayed high. Despite these favorable business conditions, tensions persisted in the refining sector, which has fallen far behind in terms of investing in refinery capacity. It will take renewed efforts over a long period to catch up. Looking at recent events that have affected the economy in many countries (e.g. the sub-prime crisis), prudence remains advisable

  16. Grain Refinement of Permanent Mold Cast Copper Base Alloys

    Energy Technology Data Exchange (ETDEWEB)

    M.Sadayappan; J.P.Thomson; M.Elboujdaini; G.Ping Gu; M. Sahoo

    2005-04-01

    Grain refinement is a well established process for many cast and wrought alloys. The mechanical properties of various alloys could be enhanced by reducing the grain size. Refinement is also known to improve casting characteristics such as fluidity and hot tearing. Grain refinement of copper-base alloys is not widely used, especially in sand casting process. However, in permanent mold casting of copper alloys it is now common to use grain refinement to counteract the problem of severe hot tearing which also improves the pressure tightness of plumbing components. The mechanism of grain refinement in copper-base alloys is not well understood. The issues to be studied include the effect of minor alloy additions on the microstructure, their interaction with the grain refiner, effect of cooling rate, and loss of grain refinement (fading). In this investigation, efforts were made to explore and understand grain refinement of copper alloys, especially in permanent mold casting conditions.

  17. Solvent Refined Coal (SRC) process: trace elements. Research and development report No. 53, interim report No. 30. Volume III. Pilot plant development work. Part 6. The fate of trace elements in the SRC process

    International Nuclear Information System (INIS)

    Khalil, S.R.

    1980-02-01

    Instrumental neutron activation analysis was used to study the distribution and fate of up to 36 elements in the Solvent Refined Coal Process Pilot Plant located at Fort Lewis, Washington. The elements Ti, V, Mg, Ca, Al, Cl, Mn, As, Br, Na, K, Sm, La, Ga, Cu, Sb, Se, Hg, Ni, Co, Cr, Fe, Rb, Cs, Sc, Tb, Eu, Ce, Sr, Ba, Th, U, Hf, Ta, Zr and Zn were measured in feed coal, insoluble residues, process solvent, process and effluent waters, by-product sulfur, SRC-I solid product, liquid-liquid separator oils and SRC-II liquid products. The material balance was calculated for each element from the concentration data and yields of each process fraction for both the SRC-I and SRC-II processes. Except for Ti, Cl and Br in the SRC-I mode and Hg in the SRC-II mode, each element was substantially lower in the SRC products than in the original feed coal. Residues from the process contained more than 80% of the trace element content found in the coal, except for Hg. More than 98.5% of the total contents of K and Fe in coal were retained in the insoluble residues. Elements such as Hg, Se, As and Sb can form volatile compounds (such as Hg 0 , H 2 Se, AsH 3 and SbH 3 ) stable under the process conditions. The high enhancement factors of Se (957), As (202) and Sb (27.4) in the aqueous phase of the separator water compared to that of the oil are evidence for the formation of volatile species which are more soluble in water than in the oil phase

  18. Musical information processing reflecting its structure

    OpenAIRE

    Hiraga, Rumi

    1999-01-01

    In pursuit of generating expressive musical rendition with rules, the computer music project Psyche has greatly concerned musical structure. Although described implicitly, musical structure exists innately and absolutely in musical scores. This thesis demonstrates the successful introduction of musical structure to computer music systems that are related to performance synthesis. Two systems, a performance visualization system and a computer-assisted musical analysis system Daphne, are descri...

  19. Three-dimensional solution structure of a DNA duplex containing the BclI restriction sequence: Two-dimensional NMR studies, distance geometry calculations, and refinement by back-calculation of the NOESY spectrum

    International Nuclear Information System (INIS)

    Banks, K.M.; Hare, D.R.; Reid, B.R.

    1989-01-01

    A three-dimensional solution structure for the self-complementary dodecanucleotide [(d-GCCTGATCAGGC)] 2 has been determined by distance geometry with further refinements being performed after back-calculation of the NOESY spectrum. This DNA dodecamer contains the hexamer [d(TGATCA)] 2 recognized and cut by the restriction endonuclease BclI, and its structure was determined in hopes of obtaining a better understanding of the sequence-specific interactions which occur between proteins and DNA. Preliminary examination of the structure indicates the structure is underwound with respect to idealized B-form DNA though some of the local structural parameters (glycosyl torsion angle and pseudorotation angle) suggest a B-family type of structure is present. This research demonstrates the requirements (resonance assignments, interproton distance measurements, distance geometry calculations, and NOESY spectra back-calculation) to generate experimentally self-consistent solution structures for short DNA sequences

  20. Crystal structures of iron bearing tetrahedrite and tennantite at 25 and 250 degrees C by means of Rietveld refinement of synchrotron data

    DEFF Research Database (Denmark)

    Friese, K.; Grzechnik, A.; Makovicky, E.

    2008-01-01

    Rietveld refinement of X-ray synchrotron data was performed for two synthetic tetrahedrite samples, with 0.61 and 1.83 Fe atoms, and two synthetic tennantite samples with 0.10 and 1.23 Fe atoms p.f.u. M-12(Sb,As)(4)S-13. Measurements were performed at 25 and 250 degrees C. For both the phases...

  1. High-temperature process-steam application at the Southern Union Refining Company, Hobbs, New Mexico (solar energy in the oil patch). Phase I design. Final report

    Energy Technology Data Exchange (ETDEWEB)

    1979-07-31

    Southern Union Refining Company's Famariss Energy Refinery has worked diligently with Monument Solar Corporation in the conceptual and detail design for this unique application of solar generated steam. An area closely adjacent to the refinery and fronting New Mexico State Highway No. 18 has been designated for the solar collector array. Space planned for the demonstration parabolic trough array is sufficiently large to handle an array of 25,200 square feet in size - an array more than twice the size of the 10,080 square feet proposed originally. The conceptual design, performance, safety, environmental impact, and economic analysis are described. Engineering drawings are included. (WHK)

  2. Design and Processing of Structural Composite Batteries

    National Research Council Canada - National Science Library

    Wong, E. L; Baechle, D. M; Xu, K; Carter, R. H; Snyder, J. F; Wetzel, E. D

    2007-01-01

    ...) 2007 Symposium and Exhibition held in Baltimore, MD, on 3-7 June 2007. Multifunctional structural composites are being developed to simultaneously bear mechanical loads and store electrochemical energy...

  3. Technological studies on uranium refining at nuclear materials authority, Egypt

    International Nuclear Information System (INIS)

    Mohammed, H.S.

    1997-01-01

    In 1992 nuclear materials authority (NMA) took a decision to establish yellow cake refining. Unit so as to study refining of El-Atshan yellow cake which recently produced by ion-exchange pilot plant, production sector. The research studies followed the conventional refining rout to produce nuclear grade UO 3 . This implies investigations on some common solvents to refine the cake viz. tri alkyl phosphates, tri alkyl phosphine oxides, dialkyl phosphoric acid as well as high-molecular weight long-chain tertiary amines. Moreover, non-conventional refining process has also been presented depending on the selectivity of uranyl ion to be dissolved by carbonate and to be precipitated by hydrogen peroxide. Most of the proposed processes were found feasible to refine El-Atshan yellow cake. however, the non- conventional refining process appears to be the most promising, owing to its superior performance and economy

  4. Investigation of heat treatment conditions of structural material for blanket fabrication process

    International Nuclear Information System (INIS)

    Hirose, Takanori; Suzuki, Satoshi; Akiba, Masato; Shiba, Kiyoyuki; Sawai, Tomotsugu; Jitsukawa, Shiro

    2004-01-01

    This paper presents recent results of thermal hysteresis effects on ceramic breeder blanket structural material. Reduced activation ferritic/martensitic (RAF) steel is the leading candidates for the first wall structural materials of breeding blankets. RAF steel demonstrates superior resistance to high dose neutron irradiation, because the steel has tempered martensite structure which contains the number of sink site for radiation defects. This microstructure obtained by two-step heat treatment, first is normalizing at temperature above 1200 K and the second is tempering at temperature below 1100 K. Recent study revealed the thermal hysteresis has significant impacts on the post-irradiation mechanical properties. The breeding blanket has complicated structure, which consists of tungsten armor and thin first wall with cooling pipe. The blanket fabrication requires some high temperature joining processes. Especially hot isostatic pressing (HIP) is examined as a near-net-shape fabrication process for this structure. The process consists of heating above 1300 K and isostatic pressing at the pressure above 150 MPa followed by tempering. Moreover ceramics pebbles are packed into blanket module and the module is to be seamed by welding followed by post weld heat treatment in the final assemble process. Therefore the final microstructural features of RAFs strongly depend on the blanket fabrication process. The objective of this work is to evaluate the effects of thermal hysteresis corresponding to blanket fabrication process on RAFs microstructure in order to establish appropriate blanket fabrication process. Japanese RAFs F82H (Fe-0.1C-8Cr-2W-0.2V-0.05Ta) was investigated by metallurgical method after isochronal heat treatment up to 1473 K simulating high temperature bonding process. Although F82H showed significant grain growth after conventional solid HIP conditions (1313 K x 2 hr.), this coarse grained microstructure was refined by the post HIP normalizing at

  5. Anomalies in the refinement of isoleucine

    NARCIS (Netherlands)

    Berntsen, K.R.M.; Vriend, G.

    2014-01-01

    A study of isoleucines in protein structures solved using X-ray crystallography revealed a series of systematic trends for the two side-chain torsion angles chi1 and chi2 dependent on the resolution, secondary structure and refinement software used. The average torsion angles for the nine rotamers

  6. US refining reviewed

    International Nuclear Information System (INIS)

    Yamaguchi, N.D.

    1998-01-01

    The paper reviews the history, present position and future prospects of the petroleum industry in the USA. The main focus is on supply and demand, the high quality of the products, refinery capacity and product trade balances. Diagrams show historical trends in output, product demand, demand for transport fuels and oil, refinery capacity, refinery closures, and imports and exports. Some particularly salient points brought out were (i) production of US crude shows a marked downward trend but imports of crude will continue to increase, (ii) product demand will continue to grow even though the levels are already high, (iii) the demand is dominated by those products that typically yield the highest income for the refiner, (i.e. high quality transport fuels for environmental compliance), (iv) refinery capacity has decreased since 1980 and (v) refining will continue to have financial problems but will still be profitable. (UK)

  7. Outlook for Canadian refining

    International Nuclear Information System (INIS)

    Boje, G.

    1998-01-01

    The petroleum supply and demand balance was discussed and a comparison between Canadian and U.S. refineries was provided. The impact of changing product specifications on the petroleum industry was also discussed. The major changes include sulphur reductions in gasoline, benzene and MMT additives. These changes have been made in an effort to satisfy environmental needs. Geographic margin variations in refineries between east and west were reviewed. An overview of findings from the Solomon Refining Study of Canadian and American refineries, which has been very complimentary of the Canadian refining industry, was provided. From this writer's point of view refinery utilization has improved but there is a threat from increasing efficiency of US competitors. Environmental issues will continue to impact upon the industry and while the chances for making economic returns on investment are good for the years ahead, it will be a challenge to maintain profitability

  8. SR 97 - Identification and structuring of process

    International Nuclear Information System (INIS)

    Pers, K.; Skagius, K.; Soedergren, S.; Wiborgh, M.; Hedin, A.; Moren, L.; Sellin, P.; Stroem, A.; Pusch, R.; Bruno, J.

    1999-12-01

    This report documents work conducted in recent years to identify processes and interactions of importance to the evaluation of long-term safety of a KBS 3 type deep repository for spent nuclear fuel. Previous, partly undocumented work regarding interaction matrices is described as well as the THMC diagrams that have been used in the safety assessment SR 97. The coupling between the two sources of information is documented in a database. In the same database, the interaction matrices are briefly documented, while the processes in the THMC diagrams are more thoroughly documented in a special so called Process Report, which forms an important supporting document for SR 97

  9. SR 97 - Identification and structuring of process

    Energy Technology Data Exchange (ETDEWEB)

    Pers, K.; Skagius, K.; Soedergren, S.; Wiborgh, M. [Kemakta Konsult AB, Stockholm (Sweden); Hedin, A.; Moren, L.; Sellin, P.; Stroem, A. [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden); Pusch, R. [Geodevelopment AB, Lund (Sweden); Bruno, J. [QuantiSci SL, Barcelona (Spain)

    1999-12-01

    This report documents work conducted in recent years to identify processes and interactions of importance to the evaluation of long-term safety of a KBS 3 type deep repository for spent nuclear fuel. Previous, partly undocumented work regarding interaction matrices is described as well as the THMC diagrams that have been used in the safety assessment SR 97. The coupling between the two sources of information is documented in a database. In the same database, the interaction matrices are briefly documented, while the processes in the THMC diagrams are more thoroughly documented in a special so called Process Report, which forms an important supporting document for SR 97.

  10. Future of French refining

    International Nuclear Information System (INIS)

    Calvet, B.

    1993-01-01

    Over recent years, the refining industry has had to grapple with a growing burden of environmental and safety regulations concerning not only its plants and other facilities, but also its end products. At the same time, it has had to bear the effects of the reduction of the special status that used to apply to petroleum, and the consequences of economic freedom, to which we should add, as specifically concerns the French market, the impact of energy policy and the pro-nuclear option. The result is a drop in heavy fuel oil from 36 million tonnes per year in 1973 to 6.3 million in 1992, and in home-heating fuel from 37 to 18 million per year. This fast-moving market is highly competitive. The French market in particular is wide open to imports, but the refining companies are still heavy exporters for those products with high added-value, like lubricants, jet fuel, and lead-free gasolines. The competition has led the refining companies to commit themselves to quality, and to publicize their efforts in this direction. This is why the long-term perspectives for petroleum fuels are still wide open. This is supported by the probable expectation that the goal of economic efficiency is likely to soften the effects of the energy policy, which penalizes petroleum products, in that they have now become competitive again. In the European context, with the challenge of environmental protection and the decline in heavy fuel outlets, French refining has to keep on improving the quality of its products and plants, which means major investments. The industry absolutely must return to a more normal level of profitability, in order to sustain this financial effort, and generate the prosperity of its high-performance plants and equipment. 1 fig., 5 tabs

  11. In-situ observation of structure formation in polymer processing

    International Nuclear Information System (INIS)

    Murase, Hiroki

    2009-01-01

    In-situ X-ray scattering in polymer processing is a crucial method to elucidate the mechanism of structure formation in the process. Fiber spinning is one such process primarily imposing extensional deformation on polymeric melt at the spin-line during rapid cooling. In-situ small-angle X-ray scattering using synchrotron radiation on the spinning process allows direct observation of the transient structure developing in the process. (author)

  12. Panorama 2009 - refining

    International Nuclear Information System (INIS)

    2008-01-01

    For oil companies to invest in new refining and conversion capacity, favorable conditions over time are required. In other words, refining margins must remain high and demand sustained over a long period. That was the situation prevailing before the onset of the financial crisis in the second half of 2008. The economic conjuncture has taken a substantial turn for the worse since then and the forecasts for 2009 do not look bright. Oil demand is expected to decrease in the OECD countries and to grow much more slowly in the emerging countries. It is anticipated that refining margins will fall in 2009 - in 2008, they slipped significantly in the United States - as a result of increasingly sluggish demand, especially for light products. The next few months will probably be unfavorable to investment. In addition to a gloomy business outlook, there may also be a problem of access to sources of financing. As for investment projects, a mainstream trend has emerged in the last few years: a shift away from the regions that have historically been most active (the OECD countries) towards certain emerging countries, mostly in Asia or the Middle East. The new conjuncture will probably not change this trend

  13. Refining discordant gene trees.

    Science.gov (United States)

    Górecki, Pawel; Eulenstein, Oliver

    2014-01-01

    Evolutionary studies are complicated by discordance between gene trees and the species tree in which they evolved. Dealing with discordant trees often relies on comparison costs between gene and species trees, including the well-established Robinson-Foulds, gene duplication, and deep coalescence costs. While these costs have provided credible results for binary rooted gene trees, corresponding cost definitions for non-binary unrooted gene trees, which are frequently occurring in practice, are challenged by biological realism. We propose a natural extension of the well-established costs for comparing unrooted and non-binary gene trees with rooted binary species trees using a binary refinement model. For the duplication cost we describe an efficient algorithm that is based on a linear time reduction and also computes an optimal rooted binary refinement of the given gene tree. Finally, we show that similar reductions lead to solutions for computing the deep coalescence and the Robinson-Foulds costs. Our binary refinement of Robinson-Foulds, gene duplication, and deep coalescence costs for unrooted and non-binary gene trees together with the linear time reductions provided here for computing these costs significantly extends the range of trees that can be incorporated into approaches dealing with discordance.

  14. Automated simulation and study of spatial-structural design processes

    NARCIS (Netherlands)

    Davila Delgado, J.M.; Hofmeyer, H.; Stouffs, R.; Sariyildiz, S.

    2013-01-01

    A so-called "Design Process Investigation toolbox" (DPI toolbox), has been developed. It is a set of computational tools that simulate spatial-structural design processes. Its objectives are to study spatial-structural design processes and to support the involved actors. Two case-studies are

  15. Pyrolysis thermocatalytic of the residues generated in the process of oil refining; Pirolise termocatalitica de residuos gerados no processo de refino de petroleo

    Energy Technology Data Exchange (ETDEWEB)

    Lima, Regineide Oliveira; Castro, Kesia Kelly Vieira de; Lima, Cicero de Souza; Araujo, Aruzza Mabel de Morais; Silva, Edjane Fabiula Buriti da; Araujo, Antonio Souza de [Universidade Federal do Rio Grande do Norte (UFRN), RN (Brazil)

    2012-07-01

    The pyrolysis process is a catalytic thermal defined as the degradation of waste which occurs by the action of temperature and presence of catalysts. Thus promoting disruption of the original molecular structure of a given compound by the catalytic action in an environment with little or no oxygen. Investigations have been developed in the pyrolysis due to be a promising technique, due to the application of catalytic materials. In this work, the catalyst used Al/MCM-41 was synthesized in a ratio Si / Al = 50 by the hydrothermal method. Being in this promising oil industry because of their structural characteristics. This material was characterized by XRD analysis, which was observed three major peaks typical of mesoporous materials. The analysis of the adsorption / desorption of nitrogen this material was performed to determine the textural parameters, which are peculiar to the mesoporous materials. The residue samples were characterized with a view to meet some properties such as through elemental analysis of the compounds and saturates, aromatics, resins and asphaltenes. The pyrolysis reaction system catalytic thermal residue is mounted to test the pyrolysis of residue pure and the Al-MCM-41. For both pyrolysis liquid fractions were obtained, gaseous and solid. And only the liquid fractions were characterized by chromatography coupled to mass spectrometry. Thus, there was an increase in the range hydrocarbons (C6-C12 and C13-C17) for products obtained from the pyrolysis catalyst. (author)

  16. Architectural Refinement for the Design of Survivable Systems

    National Research Council Canada - National Science Library

    Ellison, Robert

    2001-01-01

    This paper describes a process for systematically refining an enterprise system architecture to resist recognize and recover from deliberate, malicious attacks by applying reusable design primitives...

  17. Damage and failure processes in structural materials

    International Nuclear Information System (INIS)

    Embury, J.D.

    1993-01-01

    At large plastic strains consideration must be given not only to the descriptions of work hardening and texture evolution but also to the process of damage accumulation and the documentation of the various modes of failure which may terminate the plastic history. In this presentation consideration is given first to documenting the various modes of failure and their dependence on stress state. It is then shown that damage accumulation can be studied in a quantitative manner by using model systems in conjunction with FEM calculations. Finally consideration is given to complex forming processes such as ironing to show how studies of damage initiation and accumulation relate to practical engineering problems. (orig.)

  18. Process of obtaining the multilayer structure

    International Nuclear Information System (INIS)

    Buzdugan, A.; Dolghieru, V.; Jitari, V.; Colomeico, E.; Popescu, A.

    1997-01-01

    The invention relates to the multilayer structures of glassy semiconductors with the refractive index abrupt and smooth variation at the bound between the layers and may be used for manufacturing the optical information transmission and recording media. With a view to simplify the technology, compositionally different layers of chalcogenide glassy semiconductors having various refractive indexes from As 2 S 3 , are being by thermal vacuum evaporation, changing the vaporization temperature thereof from 120 to 280 C

  19. Organizational structure features supporting knowledge management processes

    OpenAIRE

    Claver-Cortés, Enrique; Zaragoza Sáez, Patrocinio del Carmen; Pertusa-Ortega, Eva

    2007-01-01

    Purpose – The idea that knowledge management can be a potential source of competitive advantage has gained strength in the last few years. However, a number of business actions are needed to generate an appropriate environment and infrastructure for knowledge creation, transfer and application. Among these actions there stands out the design of an organizational structure, the link of which with knowledge management is the main concern here. More specifically, the present paper has as its aim...

  20. In situ study the effect of refiner on the microstructure evolution of variable cross-section structure by synchrotron X-ray radiography

    Science.gov (United States)

    Li, Faguo; Zhang, Jiao; Dai, Yongbing; Bian, Fenggang; Fu, Yanan; Yin, Fucheng; Sun, Baode

    2015-10-01

    The formation of microstructures during solidification is strongly affected by the interaction that occurs between factors, such as heat field, melt flow, solute distribution, and number of effective nucleation cores. In this study, the microstructure evolution of a high-purity hypoeutectic Al-Cu alloy at its region of variable cross-section was studied using synchrotron radiation imaging. The characteristics of the thermal field, solute field, and flow field were analyzed according to these radiographs. The results showed that the region of variable cross-section is the site that is more prone to dendrite arms fracture. These dendrites spread radially from the center of the thin wall and the isotherms distribute as an arc-shape. These are the main reasons for the uneven distribution of the microstructure, which lead to undesirable phase formation and aggregation at the region of variable cross-section. The microstructure can be significantly refined and solute enrichment can be eliminated by adding refiners to alloys. Comparing these two conditions, it can be concluded that the solute and flow field distribution at the variable cross-section region is significantly affected, uniformity of the solidification microstructure is improved, and undesirable phases are eliminated by increase in effective heterogeneous nucleation cores.

  1. Linking neural and symbolic representation and processing of conceptual structures

    NARCIS (Netherlands)

    van der Velde, Frank; Forth, Jamie; Nazareth, Deniece S.; Wiggins, Geraint A.

    2017-01-01

    We compare and discuss representations in two cognitive architectures aimed at representing and processing complex conceptual (sentence-like) structures. First is the Neural Blackboard Architecture (NBA), which aims to account for representation and processing of complex and combinatorial conceptual

  2. Integrating personality structure, personality process, and personality development

    NARCIS (Netherlands)

    Baumert, Anna; Schmitt, Manfred; Perugini, Marco; Johnson, Wendy; Blum, Gabriela; Borkenau, Peter; Costantini, Giulio; Denissen, J.J.A.; Fleeson, William; Grafton, Ben; Jayawickreme, Eranda; Kurzius, Elena; MacLeod, Colin; Miller, Lynn C.; Read, Stephen J.; Robinson, Michael D.; Wood, Dustin; Wrzus, Cornelia

    2017-01-01

    In this target article, we argue that personality processes, personality structure, and personality development have to be understood and investigated in integrated ways in order to provide comprehensive responses to the key questions of personality psychology. The psychological processes and

  3. Coronal Structures as Tracers of Sub-Surface Processes

    Indian Academy of Sciences (India)

    tribpo

    dramatic differences in appearance and physical processes, all these structures share a common ... mena that indicate a close relationship between coronal and sub-photo- spheric processes. .... 8) maintaining the same chirality. Large scale ...

  4. Nucleation mechanisms of refined alpha microstructure in beta titanium alloys

    Science.gov (United States)

    Zheng, Yufeng

    Due to a great combination of physical and mechanical properties, beta titanium alloys have become promising candidates in the field of chemical industry, aerospace and biomedical materials. The microstructure of beta titanium alloys is the governing factor that determines their properties and performances, especially the size scale, distribution and volume fraction of precipitate phase in parent phase matrix. Therefore in order to enhance the performance of beta titanium alloys, it is critical to obtain a thorough understanding of microstructural evolution in beta titanium alloys upon various thermal and/or mechanical processes. The present work is focusing on the study of nucleation mechanisms of refined alpha microstructure and super-refined alpha microstructure in beta titanium alloys in order to study the influence of instabilities within parent phase matrix on precipitates nucleation, including compositional instabilities and/or structural instabilities. The current study is primarily conducted in Ti-5Al-5Mo-5V-3Cr (wt%, Ti-5553), a commercial material for aerospace application. Refined and super-refined precipitates microstructure in Ti-5553 are obtained under specific accurate temperature controlled heat treatments. The characteristics of either microstructure are investigated in details using various characterization techniques, such as SEM, TEM, STEM, HRSTEM and 3D atom probe to describe the features of microstructure in the aspect of morphology, distribution, structure and composition. Nucleation mechanisms of refined and super-refined precipitates are proposed in order to fully explain the features of different precipitates microstructure in Ti-5553. The necessary thermodynamic conditions and detailed process of phase transformations are introduced. In order to verify the reliability of proposed nucleation mechanisms, thermodynamic calculation and phase field modeling simulation are accomplished using the database of simple binary Ti-Mo system

  5. Spin structure in high energy processes: Proceedings

    Energy Technology Data Exchange (ETDEWEB)

    DePorcel, L.; Dunwoodie, C. [eds.

    1994-12-01

    This report contains papers as the following topics: Spin, Mass, and Symmetry; physics with polarized Z{sup 0}s; spin and precision electroweak physics; polarized electron sources; polarization phenomena in quantum chromodynamics; polarized lepton-nucleon scattering; polarized targets in high energy physics; spin dynamics in storage rings and linear accelerators; spin formalism and applications to new physics searches; precision electroweak physics at LEP; recent results on heavy flavor physics from LEP experiments using 1990--1992 data; precise measurement of the left-right cross section asymmetry in Z boson production by electron-positron collisions; preliminary results on heavy flavor physics at SLD; QCD tests with SLD and polarized beams; recent results from TRISTAN at KEK; recent B physics results from CLEO; searching for the H dibaryon at Brookhaven; recent results from the compton observatory; the spin structure of the deuteron; spin structure of the neutron ({sup 3}HE) and the Bjoerken sum rule; a consumer`s guide to lattice QCD results; top ten models constrained by b {yields} sy; a review of the Fermilab fixed target program; results from the D0 experiment; results from CDF at FNAL; quantum-mechanical suppression of bremsstrahlung; report from the ZEUS collaboration at HERA; physics from the first year of H1 at HERA, and hard diffraction. These papers have been cataloged separately elsewhere.

  6. Spin structure in high energy processes: Proceedings

    International Nuclear Information System (INIS)

    DePorcel, L.; Dunwoodie, C.

    1994-12-01

    This report contains papers as the following topics: Spin, Mass, and Symmetry; physics with polarized Z 0 s; spin and precision electroweak physics; polarized electron sources; polarization phenomena in quantum chromodynamics; polarized lepton-nucleon scattering; polarized targets in high energy physics; spin dynamics in storage rings and linear accelerators; spin formalism and applications to new physics searches; precision electroweak physics at LEP; recent results on heavy flavor physics from LEP experiments using 1990--1992 data; precise measurement of the left-right cross section asymmetry in Z boson production by electron-positron collisions; preliminary results on heavy flavor physics at SLD; QCD tests with SLD and polarized beams; recent results from TRISTAN at KEK; recent B physics results from CLEO; searching for the H dibaryon at Brookhaven; recent results from the compton observatory; the spin structure of the deuteron; spin structure of the neutron ( 3 HE) and the Bjoerken sum rule; a consumer's guide to lattice QCD results; top ten models constrained by b → sy; a review of the Fermilab fixed target program; results from the D0 experiment; results from CDF at FNAL; quantum-mechanical suppression of bremsstrahlung; report from the ZEUS collaboration at HERA; physics from the first year of H1 at HERA, and hard diffraction. These papers have been cataloged separately elsewhere

  7. Synthesis of computational structures for analog signal processing

    CERN Document Server

    Popa, Cosmin Radu

    2011-01-01

    Presents the most important classes of computational structures for analog signal processing, including differential or multiplier structures, squaring or square-rooting circuits, exponential or Euclidean distance structures and active resistor circuitsIntroduces the original concept of the multifunctional circuit, an active structure that is able to implement, starting from the same circuit core, a multitude of continuous mathematical functionsCovers mathematical analysis, design and implementation of a multitude of function generator structures

  8. Refining and petrochemicals

    International Nuclear Information System (INIS)

    Benazzi, E.

    2003-01-01

    Down sharply in 2002, refining margins showed a clear improvement in the first half-year of 2003. As a result, the earnings reported by oil companies for financial year 2002 were significantly lower than in 2001, but the prospects are brighter for 2003. In the petrochemicals sector, slow demand and higher feedstock prices eroded margins in 2002, especially in Europe and the United States. The financial results for the first part of 2003 seem to indicate that sector profitability will not improve before 2004. (author)

  9. Refining and petrochemicals

    International Nuclear Information System (INIS)

    Benazzi, E.; Alario, F.

    2004-01-01

    In 2003, refining margins showed a clear improvement that continued throughout the first three quarters of 2004. Oil companies posted significantly higher earnings in 2003 compared to 2002, with the results of first quarter 2004 confirming this trend. Due to higher feedstock prices, the implementation of new capacity and more intense competition, the petrochemicals industry was not able to boost margins in 2003. In such difficult business conditions, aggravated by soaring crude prices, the petrochemicals industry is not likely to see any improvement in profitability before the second half of 2004. (author)

  10. Development of processes allowing near real-time refinement and validation of triage tools during the early stage of an outbreak in readiness for surge: the FLU-CATs Study.

    Science.gov (United States)

    Venkatesan, Sudhir; Myles, Puja R; McCann, Gerard; Kousoulis, Antonis A; Hashmi, Maimoona; Belatri, Rabah; Boyle, Emma; Barcroft, Alan; van Staa, Tjeerd Pieter; Kirkham, Jamie J; Nguyen Van Tam, Jonathan S; Williams, Timothy J; Semple, Malcolm G

    2015-10-01

    During pandemics of novel influenza and outbreaks of emerging infections, surge in health-care demand can exceed capacity to provide normal standards of care. In such exceptional circumstances, triage tools may aid decisions in identifying people who are most likely to benefit from higher levels of care. Rapid research during the early phase of an outbreak should allow refinement and validation of triage tools so that in the event of surge a valid tool is available. The overarching study aim is to conduct a prospective near real-time analysis of structured clinical assessments of influenza-like illness (ILI) using primary care electronic health records (EHRs) during a pandemic. This abstract summarises the preparatory work, infrastructure development, user testing and proof-of-concept study. (1) In preparation for conducting rapid research in the early phase of a future outbreak, to develop processes that allow near real-time analysis of general practitioner (GP) assessments of people presenting with ILI, management decisions and patient outcomes. (2) As proof of concept: conduct a pilot study evaluating the performance of the triage tools 'Community Assessment Tools' and 'Pandemic Medical Early Warning Score' to predict hospital admission and death in patients presenting with ILI to GPs during inter-pandemic winter seasons. Prospective near real-time analysis of structured clinical assessments and anonymised linkage to data from EHRs. User experience was evaluated by semistructured interviews with participating GPs. Thirty GPs in England, Wales and Scotland, participating in the Clinical Practice Research Datalink. All people presenting with ILI. None. Study outcome is proof of concept through demonstration of data capture and near real-time analysis. Primary patient outcomes were hospital admission within 24 hours and death (all causes) within 30 days of GP assessment. Secondary patient outcomes included GP decision to prescribe antibiotics and/or influenza

  11. Space structure of hadrons and soft processes

    International Nuclear Information System (INIS)

    Nyiri, J.

    1980-12-01

    A semi-phenomenological description of soft hadronic processes is given based on the picture of spatially separated quarks and on the spectator mechanism. It is pointed out that the data on the production of secondary mesons support the assumption of quark combinatorics. It is shown that the baryon production can be described roughly by the hypothesis of the dominance of the lowest SU(6)baryon multiplet. Two ways of explaining the slight discrepancy between the experimental data and the theoretical predictions on the increase of baryon multiplicities with the increase of energy are given. (P.L.)

  12. On the Use of Dynamical Diffraction Theory To Refine Crystal Structure from Electron Diffraction Data: Application to KLa5O5(VO4)2, a Material with Promising Luminescent Properties.

    Science.gov (United States)

    Colmont, Marie; Palatinus, Lukas; Huvé, Marielle; Kabbour, Houria; Saitzek, Sébastien; Djelal, Nora; Roussel, Pascal

    2016-03-07

    A new lanthanum oxide, KLa5O5(VO4)2, was synthesized using a flux growth technique that involved solid-state reaction under an air atmosphere at 900 °C. The crystal structure was solved and refined using an innovative approach recently established and based on three-dimensional (3D) electron diffraction data, using precession of the electron beam and then validated against Rietveld refinement and denisty functional theory (DFT) calculations. It crystallizes in a monoclinic unit cell with space group C2/m and has unit cell parameters of a = 20.2282(14) Å, b = 5.8639(4) Å, c = 12.6060(9) Å, and β = 117.64(1)°. Its structure is built on Cresnel-like two-dimensional (2D) units (La5O5) of 4*3 (OLa4) tetrahedra, which run parallel to (001) plane, being surrounded by isolated VO4 tetrahedra. Four isolated vanadate groups create channels that host K(+) ions. Substitution of K(+) cations by another alkali metal is possible, going from lithium to rubidium. Li substitution led to a similar phase with a primitive monoclinic unit cell. A complementary selected area electron diffraction (SAED) study highlighted diffuse streaks associated with stacking faults observed on high-resolution electron microscopy (HREM) images of the lithium compound. Finally, preliminary catalytic tests for ethanol oxidation are reported, as well as luminescence evidence. This paper also describes how solid-state chemists can take advantages of recent progresses in electron crystallography, assisted by DFT calculations and powder X-ray diffraction (PXRD) refinements, to propose new structural types with potential applications to the physicist community.

  13. Atlantic Basin refining profitability

    International Nuclear Information System (INIS)

    Jones, R.J.

    1998-01-01

    A review of the profitability margins of oil refining in the Atlantic Basin was presented. Petroleum refiners face the continuous challenge of balancing supply with demand. It would appear that the profitability margins in the Atlantic Basin will increase significantly in the near future because of shrinking supply surpluses. Refinery capacity utilization has reached higher levels than ever before. The American Petroleum Institute reported that in August 1997, U.S. refineries used 99 per cent of their capacity for several weeks in a row. U.S. gasoline inventories have also declined as the industry has focused on reducing capital costs. This is further evidence that supply and demand are tightly balanced. Some of the reasons for tightening supplies were reviewed. It was predicted that U.S. gasoline demand will continue to grow in the near future. Gasoline demand has not declined as expected because new vehicles are not any more fuel efficient today than they were a decade ago. Although federally-mandated fuel efficiency standards were designed to lower gasoline consumption, they may actually have prevented consumption from falling. Atlantic margins were predicted to continue moving up because of the supply and demand evidence: high capacity utilization rates, low operating inventories, limited capacity addition resulting from lower capital spending, continued U.S. gasoline demand growth, and steady total oil demand growth. 11 figs

  14. Specific "scientific" data structures, and their processing

    Directory of Open Access Journals (Sweden)

    Jerzy Karczmarczuk

    2011-09-01

    Full Text Available Programming physicists use, as all programmers, arrays, lists, tuples, records, etc., and this requires some change in their thought patterns while converting their formulae into some code, since the "data structures" operated upon, while elaborating some theory and its consequences, are rather: power series and Padé approximants, differential forms and other instances of differential algebras, functionals (for the variational calculus, trajectories (solutions of differential equations, Young diagrams and Feynman graphs, etc. Such data is often used in a [semi-]numerical setting, not necessarily "symbolic", appropriate for the computer algebra packages. Modules adapted to such data may be "just libraries", but often they become specific, embedded sub-languages, typically mapped into object-oriented frameworks, with overloaded mathematical operations. Here we present a functional approach to this philosophy. We show how the usage of Haskell datatypes and - fundamental for our tutorial - the application of lazy evaluation makes it possible to operate upon such data (in particular: the "infinite" sequences in a natural and comfortable manner.

  15. Russian refining - an industry in transition

    Energy Technology Data Exchange (ETDEWEB)

    Barrett, E [CentreInvest, Moscow (Russian Federation)

    1999-02-01

    In the old Soviet Union (now called the CIS), the refining industry is undergoing much modernisation, although the process is far from complete. Eventually, the CIS is expected to have a market-responsive competitive refining business. The expected transformation is discussed according to a five-stage plan. The stages are (i) the change from horizontally integrated entity to vertically integrated global concerns, (ii) the change from over-manned dinosaurs to modern efficient businesses, (iii) the move towards smaller, more advanced market-orientated processes, (iv) improving the transport and storage infrastructures and (v) improving accountability and profitability. The predictions for 2005 onwards are for sustained profitability. (UK)

  16. Effect of various refining processes for Kenaf Bast non-wood pulp fibers suspensions on heat transfer coefficient in circular pipe heat exchanger

    Science.gov (United States)

    Ahmed, Syed Muzamil; Kazi, S. N.; Khan, Ghulamullah; Sadri, Rad; Dahari, Mahidzal; Zubir, M. N. M.; Sayuti, M.; Ahmad, Pervaiz; Ibrahim, Rushdan

    2018-03-01

    Heat transfer coefficients were obtained for a range of non-wood kenaf bast pulp fiber suspensions flowing through a circular pipe heat exchanger test loop. The data were produced over a selected temperature and range of flow rates from the flow loop. It was found that the magnitude of the heat transfer coefficient of a fiber suspension is dependent on characteristics, concentration and pulping method of fiber. It was observed that at low concentration and high flow rates, the heat transfer coefficient values of suspensions were observed higher than that of the heat transfer coefficient values of water, on the other hand the heat transfer coefficient values of suspensions decreases at low flow rates and with the increase of their concentration. The heat transfer were affected by varying fiber characteristics, such as fiber length, fiber flexibility, fiber chemical and mechanical treatment as well as different pulping methods used to liberate the fibers. Heat transfer coefficient was decreased with the increase of fiber flexibility which was also observed by previous researchers. In the present work, the characteristics of fibers are correlated with the heat transfer coefficient of suspensions of the fibers. Deviations in fiber properties can be monitored from the flowing fiber suspensions by measuring heat transfer coefficient to adjust the degree of fiber refining treatment so that papers made from those fibers will be more uniform, consistent, within the product specification and retard the paper production loss.

  17. Indentification and structuring of data for automatic processing

    International Nuclear Information System (INIS)

    Wohland, H.; Rexer, G.; Ruehle, R.

    1976-01-01

    The data structure of a technical and scientific application system is described. The description of the structure is divided in different sections where the user can describe his own data. By fixing a section of this structure, a high degree of automation of the problem solving process can be achieved while preserving flexibility. (orig.) [de

  18. Petroleum refining industry in China

    International Nuclear Information System (INIS)

    Walls, W.D.

    2010-01-01

    The oil refining industry in China has faced rapid growth in oil imports of increasingly sour grades of crude with which to satisfy growing domestic demand for a slate of lighter and cleaner finished products sold at subsidized prices. At the same time, the world petroleum refining industry has been moving from one that serves primarily local and regional markets to one that serves global markets for finished products, as world refining capacity utilization has increased. Globally, refined product markets are likely to experience continued globalization until refining investments significantly expand capacity in key demand regions. We survey the oil refining industry in China in the context of the world market for heterogeneous crude oils and growing world trade in refined petroleum products. (author)

  19. Situational Script Management of Business Processes with Changeable Structure

    OpenAIRE

    Chaliy, Sergey; Chala, Oksana

    2008-01-01

    In the presented work the problem of management business-processes with changeable structure is considered and situational based approach to its decision is offered. The approach is based on situational model of management business-process according to which process is represented as a set of situations. The script defining necessary actions is connected with each situation. Management of process is carried out by means of the rules formalizing functional requirements to processes.

  20. Non-equilibrium quasiparticle processes in superconductor tunneling structures

    International Nuclear Information System (INIS)

    Perold, W.J.

    1990-01-01

    A broad overview is presented of the phenomenon of superconductivity. The tunneling of quasiparticles in superconducter-insulator structures is described. Related non-equilibrium processes, such as superconductor bandgap suppresion, quasiparticle diffusion and recombination, and excess quasiparticle collection are discussed. The processes are illustrated with numerical computer simulation data. The importance of the inter-relationship between these processes in practical multiple tunneling junction superconducting device structures is also emphasized. 14 refs., 8 figs

  1. Robust Refinement as Implemented in TOPAS

    Energy Technology Data Exchange (ETDEWEB)

    Stone, K.; Stephens, P

    2010-01-01

    A robust refinement procedure is implemented in the program TOPAS through an iterative reweighting of the data. Examples are given of the procedure as applied to fitting partially overlapped peaks by full and partial models and also of the structures of ibuprofen and acetaminophen in the presence of unmodeled impurity contributions

  2. Chinese refining capacity for Canadian heavy oil

    International Nuclear Information System (INIS)

    Bruce, G.W.

    2006-01-01

    This paper discussed China's refining capacity in relation to exports of Canadian heavy oil. Demand for oil is increasing throughout the world, and China is expected to consume 25 per cent of the projected yearly oil supplies. Alberta currently has an estimated 174 billion barrels of recoverable bitumen, and produces 1.06 million barrels per day. Production is expected to increase to 4.5 million barrels per day by the year 2020. Currently bitumen blends are refined and diluted with naphtha and sweet synthetic crude oil. Bitumen is a challenging feedstock for refineries, and requires thermal production methods or gasification processes. Primary conversion into sour synthetic crude is typically followed by hydrocracking and further refining into finished petroleum products. There are currently 50 refineries in China with a 7.4 million barrel per day capacity. Coastal refineries using imported crude oil have a 4 million barrel per day capacity. New facilities are being constructed and existing plants are being upgraded in order to process heavier and more sour crude oils. However, current refining capabilities in Chinese refineries have a limited ability for resid conversion. It was concluded that while China has a refining infrastructure, only refineries on the coast will use oil sands-derived feedstocks. However, there are currently opportunities to design refineries to match future feedstocks. tabs., figs

  3. Solvent Refined Coal (SRC) process: trace elements. Research and development report No. 53, interim report No. 31, August 1976-July 1977. Volume III. Pilot plant development work. Part 6

    International Nuclear Information System (INIS)

    1980-03-01

    Results are presented on a study of the distribution and fate of 34 trace elements in the Solvent Refined Coal Process at the pilot plant located at Fort Lewis, Washington, and operated by The Pittsburg and Midway Coal Mining Co. under contract with the US Department of Energy. Neutron activation analysis was used to determine Ti, V, Ca, Mg, Al, Cl, Mn, As, Sb, Se, Hg, Br, Co, Ni, Cr, Fe, Na, Rb, Cs, K, Sc, Tb, Eu, Sm, Ce, La, Sr, Ba, Th, Hf, Ta, Ga, Zr, and Cu in feed coals, process solvent, Solvent Refined Coal (SRC), mineral residues, wet filter cake, by-product solvents, process and effluent waters and by-product sulfur. The sample points were chosen such that the major process streams were adequately described and that the major input and output materials were included. Atomic absorption spectrophotometry was used to measure the toxic elements Pb, Cd, Be in plant-derived solvents, effluent water and Hamer Marsh water. Specific methods were developed for analysis of a wide range of material compositions. The neutron activation analysis procedures were divided into short and long irradiation procedures for elements with short half lives (less than 3 hours) and intermediate to long half lives ( 8 hours to 5.2 years). Data are presented for a third equilibrium set of samples from the SRC-I process and compared to two similar sets analyzed previously. A material balance (or budget) was calculated for each element from the concentration data and the yields of each process fraction. Data are also presented on a study of carbon monoxide addition to the hydrogen stream and its effect on trace elements, and trace element data on a study of thirty-six plant effluent water samples taken during an SRC-I production run

  4. A refinement methodology for object-oriented programs

    OpenAIRE

    Tafat , Asma; Boulmé , Sylvain; Marché , Claude

    2010-01-01

    International audience; Refinement is a well-known approach for developing correct-byconstruction software. It has been very successful for producing high quality code e.g., as implemented in the B tool. Yet, such refinement techniques are restricted in the sense that they forbid aliasing (and more generally sharing of data-structures), which often happens in usual programming languages. We propose a sound approach for refinement in presence of aliases. Suitable abstractions of programs are d...

  5. Cognitive Structures in Vocational Information Processing and Decision Making.

    Science.gov (United States)

    Nevill, Dorothy D.; And Others

    1986-01-01

    Tested the assumptions that the structural features of vocational schemas affect vocational information processing and career self-efficacy. Results indicated that effective vocational information processing was facilitated by well-integrated systems that processed information along fewer dimensions. The importance of schematic organization on the…

  6. Linking Neural and Symbolic Representation and Processing of Conceptual Structures

    Directory of Open Access Journals (Sweden)

    Frank van der Velde

    2017-08-01

    Full Text Available We compare and discuss representations in two cognitive architectures aimed at representing and processing complex conceptual (sentence-like structures. First is the Neural Blackboard Architecture (NBA, which aims to account for representation and processing of complex and combinatorial conceptual structures in the brain. Second is IDyOT (Information Dynamics of Thinking, which derives sentence-like structures by learning statistical sequential regularities over a suitable corpus. Although IDyOT is designed at a level more abstract than the neural, so it is a model of cognitive function, rather than neural processing, there are strong similarities between the composite structures developed in IDyOT and the NBA. We hypothesize that these similarities form the basis of a combined architecture in which the individual strengths of each architecture are integrated. We outline and discuss the characteristics of this combined architecture, emphasizing the representation and processing of conceptual structures.

  7. Optimization of Refining Craft for Vegetable Insulating Oil

    Science.gov (United States)

    Zhou, Zhu-Jun; Hu, Ting; Cheng, Lin; Tian, Kai; Wang, Xuan; Yang, Jun; Kong, Hai-Yang; Fang, Fu-Xin; Qian, Hang; Fu, Guang-Pan

    2016-05-01

    Vegetable insulating oil because of its environmental friendliness are considered as ideal material instead of mineral oil used for the insulation and the cooling of the transformer. The main steps of traditional refining process included alkali refining, bleaching and distillation. This kind of refining process used in small doses of insulating oil refining can get satisfactory effect, but can't be applied to the large capacity reaction kettle. This paper using rapeseed oil as crude oil, and the refining process has been optimized for large capacity reaction kettle. The optimized refining process increases the acid degumming process. The alkali compound adds the sodium silicate composition in the alkali refining process, and the ratio of each component is optimized. Add the amount of activated clay and activated carbon according to 10:1 proportion in the de-colorization process, which can effectively reduce the oil acid value and dielectric loss. Using vacuum pumping gas instead of distillation process can further reduce the acid value. Compared some part of the performance parameters of refined oil products with mineral insulating oil, the dielectric loss of vegetable insulating oil is still high and some measures are needed to take to further optimize in the future.

  8. Using atomic energy in the oil refining and petrochemical industry

    Energy Technology Data Exchange (ETDEWEB)

    Feigin, E.A.; Barashkov, R.Ia.; Raud, E.A.

    1982-01-01

    A short description of the basic large scale processes for oil refining and petrochemistry in which nuclear reactors can be used is given. The possible industrial plans for using nuclear reactors are examined together with the problems in using the advances in atomic technology in oil refining and petrochemical processes.

  9. 40 CFR 80.1142 - What are the provisions for small refiners under the RFS program?

    Science.gov (United States)

    2010-07-01

    ... all of the following criteria: (i) The refiner produced gasoline at its refineries by processing crude... Standard § 80.1142 What are the provisions for small refiners under the RFS program? (a)(1) Gasoline produced by a refiner, or foreign refiner (as defined at § 80.1165(a)), is exempt from the renewable fuel...

  10. Effect of strontium on the grain refining efficiency of Mg-3Al alloy refined by carbon inoculation

    International Nuclear Information System (INIS)

    Du Jun; Yang Jian; Kuwabara, Mamoru; Li Wenfang; Peng Jihua

    2009-01-01

    The effect of Sr on the grain refining efficiency of the Mg-3Al alloy refined by carbon inoculation has been investigated in the present study. A significant grain refinement was obtained for the Mg-3Al alloy treated with either 0.2% C or 0.2% Sr. The Al-C-O particles were found in the sample refined by 0.2% C, and the element O should come from reaction between Al 4 C 3 nuclei of Mg grains and water during the process of sample preparation. The grain size of the sample refined by carbon inoculation was further decreased after the combined addition of Sr. The grain size decreased with increasing Sr content. Much higher refining efficiency was obtained when the Sr addition was increased to 0.5%. Sr is an effective element to improve the grain refining efficiency for the Mg-Al alloys refined by carbon inoculation. The number of Al 4 C 3 particles in the sample refined by the combination of carbon and Sr was more than that in the sample refined by only carbon. No Al-C-O-Sr-rich particles were obviously found in the sample refined by the combination of carbon and a little (<0.5%) Sr addition

  11. Refining shale-oil distillates

    Energy Technology Data Exchange (ETDEWEB)

    Altpeter, J

    1952-03-17

    A process is described for refining distillates from shale oil, brown coal, tar, and other tar products by extraction with selective solvents, such as lower alcohols, halogen-hydrins, dichlorodiethyl ether, liquid sulfur dioxide, and so forth, as well as treating with alkali solution, characterized in that the distillate is first treated with completely or almost completely recovered phenol or cresotate solution, the oil is separated from the phenolate with solvent, for example concentrated or adjusted to a determined water content of lower alcohol, furfural, halogen-hydrin, dichlorodiethyl ether, liquid sulfur dioxide, or the like, extracted, and the raffinate separated from the extract layer, if necessary after distillation or washing out of solvent, and freeing with alkali solution from residual phenol or creosol.

  12. Comparing Refinements for Failure and Bisimulation Semantics

    NARCIS (Netherlands)

    Eshuis, H.; Fokkinga, M.M.

    2002-01-01

    Refinement in bisimulation semantics is defined differently from refinement in failure semantics: in bisimulation semantics refinement is based on simulations between labelled transition systems, whereas in failure semantics refinement is based on inclusions between failure systems. There exist

  13. Refining crude oils and gasolines, etc

    Energy Technology Data Exchange (ETDEWEB)

    1931-11-23

    A process of refining crude oils and gasolines distilled from shale and the like is described, consisting of submitting them to a prewash with soda, an oxidation preferably with hypochlorite solution, a hydrogenation with nascent hydrogen, and finally rectification and neutralization.

  14. Novel cost controlled materials and processing for primary structures

    Science.gov (United States)

    Dastin, S. J.

    1993-01-01

    Textile laminates, developed a number of years ago, have recently been shown to be applicable to primary aircraft structures for both small and large components. Such structures have the potential to reduce acquisition costs but require advanced automated processing to keep costs controlled while verifying product reliability and assuring structural integrity, durability and affordable life-cycle costs. Recently, resin systems and graphite-reinforced woven shapes have been developed that have the potential for improved RTM processes for aircraft structures. Ciba-Geigy, Brochier Division has registered an RTM prepreg reinforcement called 'Injectex' that has shown effectivity for aircraft components. Other novel approaches discussed are thermotropic resins producing components by injection molding and ceramic polymers for long-duration hot structures. The potential of such materials and processing will be reviewed along with initial information/data available to date.

  15. Structure determinations for Ca3Ti2O7, Ca4Ti3O10, Ca3.6Sr0.4Ti3O10 and a refinement of Sr3Ti2O7

    International Nuclear Information System (INIS)

    Elcombe, M.M.; Kisi, E.H.; Hawkins, K.D.; White, T.J.; Goodman, P.; Matheson, S.

    1991-01-01

    The structures of the orthorhombic Ruddlesden-Popper (A n+1 B n X 3n+1 ) phases Ca 3 Ti 2 O 7 (n=2) refined from neutron powder diffraction data at λ=1.893 A. They consist of coherent intergrowths of perovskite (CaTiO 3 ) blocks, n TiO 6 octahedra thick, with single layers of CaO having a distorted NaCl configuration. TiO 6 octahedra are tilted and distorted in a very similar fashion to those in CaTiO 3 (n=∞). This fact was used to determine the space groups of the layered structures. Convergent-beam electron diffraction patterns are best matched by calculations in the above space groups which are thus confirmed. Octahedral tilt angles increase slightly in the sequence n=2, 3, ∞. Strontium addition reduces the octahedral tilt angles because of preferential substitution of Sr on the Ca sites within the perovskite blocks of Ca 4 Ti 3 O 10 . The algorithm used to produce starting models for structure refinements is thought to be generally applicable to Ruddlesden-Popper and possibly other layered perovskite structures. It furnishes the predictions: (a) all n-even compounds in the Ca n+1 Ti n O 3n+1 series will have space group Ccm2 1 , (b) all n-odd compounds in this series will have space group Pcab, (c) all A n+1 B n X 3n+1 series for which the n=∞ end member (ABX 3 ) is isostructural with CaTiO 3 will be isostructural with the compounds reported above (e.g. Ca n+1 Zr n O 3n+1 ). (orig./WL)

  16. Commercial refining in the Mediterranean

    International Nuclear Information System (INIS)

    Packer, P.

    1999-01-01

    About 9% of the world's oil refining capacity is on the Mediterranean: some of the world's biggest and most advanced refineries are on Sicily and Sardinia. The Mediterranean refineries are important suppliers to southern Europe and N. Africa. The article discusses commercial refining in the Mediterranean under the headings of (i) historic development, (ii) product demand, (iii) refinery configurations, (iv) refined product trade, (v) financial performance and (vi) future outlook. Although some difficulties are foreseen, refining in the Mediterranean is likely to continue to be important well into the 21st century. (UK)

  17. Structure, health benefits, antioxidant property and processing and ...

    African Journals Online (AJOL)

    Structure, health benefits, antioxidant property and processing and storage of carotenoids. ... It is sensitive to heat, light and oxygen. Enzymatic ... Thermal treatment and freezing increases the extractability of b-carotene from the food matrices.

  18. Structural design considerations for a radwaste processing facility

    International Nuclear Information System (INIS)

    Foelber, S.C.; Sabbe, M.A.

    1985-01-01

    The structural engineer needs to consider several criteria when designing a radioactive-waste processing facility in order to properly balance the requirements of safety and economy. This paper addresses the design criteria and structural design of a vitrification building and the special equipment and supports associated with remote process operations. In addition, approaches to construction, and the role of scale models to aid in engineering design and construction are discussed. 5 figures

  19. Bureaucratic Structure, Organizational Processes, and Three Dimensions of School Effectiveness.

    Science.gov (United States)

    Miskel, Cecil; And Others

    The purpose of this study was to test the hypotheses that schools with more participative processes and less structure have higher levels of perceived organizational effectiveness, teacher job satisfaction, and student achievement than schools with less participative climates and more structure. A sample of 114 school units and 1,632 teachers…

  20. Spin structure of nucleon in QCD: inclusive and exclusive processes

    International Nuclear Information System (INIS)

    Teryaev, O.V.

    2001-01-01

    There are two basically independent ways to describe the nucleon spin structure. One is related to quark and gluon spins and another one to their total angular momenta. The latter spin structure may be studied, in principle, in hard exclusive processes

  1. Russian refining shows signs of revival, needs investment

    International Nuclear Information System (INIS)

    Plotnikov, V.S.; Avgerinos, G.F.; Dvorets, N.L.; Tyukov, V.M.

    1996-01-01

    The Russian refining industry appears ready for a comeback but needs investment from abroad. After 7 years of annual decline, output of petroleum products in the former Soviet Union (FSU), most of it from Russian refineries, is estimated to have dropped marginally last year. And an increase is possible this year. In 1994, Russia's refineries, which account for two thirds of total FSU distillation capacity, yielded 176.2 million metric tons of oil products, compared with 214.1 million tons in 1993. Despite the precipitous decline in refinery production, net FSU exports oil refined products were down only 5% in 1994 at about 51.3 million tons. This occurred despite the decline in refinery production because of sizable contraction in oil consumption in Russian and the other republics. Russia, like the rest of the FSU, needs more than loans to produce oil or restore wells. According to the Ministries of Economics and Fuels and Energy, 90% of Russian enterprises need foreign capital. Investments to rebuild refining, gas processing, and petrochemicals are necessary, as are funds for modern technologies and equipment. Capital also is needed for extraction of resources that are remotely located or difficult to produce. In addition to providing a legal structure that provides a solid basis for investment, Russian must promote competition, change its tax system to raise revenue but allow companies to retain profits, and remove disincentives to investment for domestic and foreign enterprises

  2. Study on structural refinement and electrochemical behaviour of Ba0.5Sr0.5Co0.8Fe0.2O3-δ as cathode materials for intermediate temperature solid oxide fuel cells (IT-SOFC)

    Science.gov (United States)

    Kautkar, Pranay R.; Shirbhate, Shraddha C.; Acharya, Smita A.

    2018-05-01

    Ba0.5Sr0.5Co0.8Fe0.2O3-δ (BSCF) was prepared by ethylene glycol-citrate combined sol-gel combustion route and calcined at optimized temperature 1050°C. The X-ray Diffraction (XRD) data revealing the crystal purity of BSCF cathode was refined by the Cubic-type structure having the space group Pm-3m by Rietveld analysis. Refined lattice parameter of BSCF cathode is a = 3.9759 Å and unit cell volume is 62.85 (4) Å3, Co/Fe-O bond length from VESTA program figured out to be 1.987 (3) Å. Electron density distribution (EDD) of the unit cell of BSCF cathode shows the bonding feature with oxygen ions, this could represent oxygen vacancies are present in the lattice. These results reflected in electrochemical impedance spectra measurement of symmetric cell. Area of specific resistance (ASR) of the BSCF cathode was found to be 0.17 Ω.cm2 at 700°C and respective activation energy (Ea) 1.15 eV. It shows surface exchange at cathode interface, surface diffusion and self-diffusion happened through Ce0.85Sd0.15O1.95 (SDC15) electrolyte.

  3. Control loop performance evaluation and diagnostic in the oil refining process; Avaliacao de desempenho e diagnostico das malhas de controle no processo de refino de petroleo

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Regina Lucia de A.; Pavanelli, Paula E. [Chemtech, Rio de Janeiro, RJ (Brazil); Miranda, Filipe Costa Pinto dos R. [PETROBRAS S.A., Maua, SP (Brazil). Refinaria de Capuava (RECAP)

    2008-07-01

    Management Assets has been a theme treated with growing priority and importance by Processes Industry. Control loops are important assets to guarantee the security and operational stability of processes when they present a good performance. Usually there are a large number of control loops in processes units and their initial investment and maintenance costs are expensive. Human evaluation of control loops, in a non-systematic way, does not identify all the problems that can degrade regulatory control performance, and this the main reason to use systematic monitoring and evaluation techniques and software tools necessary to keep loops efficient. This work describes the continuous activity of monitoring and evaluation of the control systems of a petroleum refinery. Depending on some performance indexes, the loops are prioritized and some actions are taken (valve maintenance or tuning adjustment) to improve control loop performance and to avoid the reduction of product quality, raw material and utilities waste and even unit shutdown. (author)

  4. Energy conservation potential in China’s petroleum refining industry: Evidence and policy implications

    International Nuclear Information System (INIS)

    Lin, Boqiang; Xie, Xuan

    2015-01-01

    Highlights: • A long-term equilibrium relationship of energy demand in China’s petroleum refining industry is established. • The sectoral energy conservation potential is evaluated by using scenarios analysis. • Energy prices, enterprise scale, R and D investment and ownership structure affect electricity intensity. • Future policy for energy conservation in China’s petroleum refining industry is suggested. - Abstract: China is currently the second largest petroleum refining country in the world due to rapid growth in recent years. Because the petroleum refining industry is energy-intensive, the rapid growth in petroleum refining and development caused massive energy consumption. China’s urbanization process will guarantee sustained growth of the industry for a long time. Therefore, it is necessary to study the energy conservation potential of the petroleum industry. This paper estimates the energy conservation potential of the industry by applying a cointegration model to investigate the long-run equilibrium relationship between energy consumption and some factors such as energy price, enterprise scale, R and D investment and ownership structure. The results show that R and D investment has the greatest reduction impact on energy intensity, and the growth of market participants (i.e. the decline of the share of state-owned companies) can improve energy efficiency of this industry. Under the advanced energy-saving scenario, the accumulated energy conservation potential will reach 230.18 million tons of coal equivalent (tce). Finally, we provide some targeted policy recommendations for industrial energy conservation

  5. Thermodynamic properties and crystal structure refinement of ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5

    Science.gov (United States)

    Majzlan, J.; Navrotsky, A.; McCleskey, R. Blaine; Alpers, Charles N.

    2006-01-01

    Enthalpies of formation of ferricopiapite [nominally Fe4.67(SO4)6(OH)2 (H2O)20]. coquimbite [Fe2(SO4)3(H2O)9], rhomboclase [(H3O)Fe(SO4)2 (H2O)3], and Fe2(SO4)3(H2O)5 were measured by acid (5 N HCl) solution calorimetry. The samples were characterized by wet chemical analyses and synchrotron powder X-ray diffraction (XRD). The refinement of XRD patterns gave lattice parameters, atomic positions, thermal factors, and occupancies of the sites. The calculated formulae differ slightly from the nominal compositions: Fe4.78(SO4)6 (OH)2.34(H2O)20.71 (ferricopiapite), (Fe1.47Al0.53)(SO4)3 (H2O)9.65 (coquimbite), (H3O)1.34Fe(SO4)2.17 (H2O)3.06 (rhomboclase), and Fe2(SO4)3 (H2O)5.03. All thermodynamic data are given per mole of these formulae. The measured standard enthalpies (in kJ/mol) of formation from the elements (crystalline Fe, Al, S, and ideal gases O2 and H2) at T = 298.15 K are -4115.8??4.1 [Fe2(SO4)3 (H2O)5.03], -12045.1??9.2 (ferricopiapite), -5738.4??3.3 (coquimbite), and -3201.1??2.6 (rhomboclase). Standard entropy (S??) was estimated as a sum of entropies of oxide, hydroxide, and sulfate components. The estimated S?? (in J/mol.K) values for the iron sulfates are 488.2 [Fe2(SO4)3 (H2O)5.03], 1449.2 (ferricopiapite), 638.3 (coquimbite), and 380.1 (rhomboclase). The calculated Gibbs free energies of formation (in kJ/mol) are -3499.7??4.2 [Fe2(SO4)3 (H2O)5.03], -10089.8??9.3 (ferricopiapite), -4845.6??3.3 (coquimbite), and -2688.0??2.7 (rhomboclase). These results combined with other available thermodynamic data allow construction of mineral stability diagrams in the FeIII2(SO4)3-FeII SO4-H2O system. One such diagram is provided, indicating that the order of stability of ferric sulfate minerals with decreasing pH in the range of 1.5 to -0.5 is: hydronium jarosite, ferricopiapite, and rhomboclase. ?? 2006 E. Schweizerbart'sche Verlagsbuchhandlung.

  6. Structural properties of reflected Lévy processes

    DEFF Research Database (Denmark)

    Andersen, Lars Nørvang; Mandjes, Michel

    This paper considers a number of structural properties of reflected Lévy processes, where both one-sided reflection (at 0) and two-sided reflection (at both 0 and K > 0) are examined. With Vt being the position of the reflected process at time t, we focus on the analysis of ζ(t) := EVt and ξ(t) :...

  7. Preparation of Al-Ti-B grain refiner by SHS technology

    International Nuclear Information System (INIS)

    Nikitin, V.I.; Wanqi, J.I.E.; Kandalova, E.G.; Makarenko, A.G.; Yong, L.

    2000-01-01

    Since the discovery of the grain refinement effect of aluminum by titanium, especially with the existence of B or C in 1950, grain refiners are widely accepted in industry for microstructure control of aluminum alloys. Research on this topic is to obtain the highest grain refinement efficiency with the lowest possible addition of master alloy. It is widely accepted that the morphology and size of TiAl 3 particles, which are known as heterogeneous nucleation centers, are important factors deterring the grain refinement efficiency. Fine TiAl 3 particles are favorable. The grain refinement process shows a heredity phenomenon, which means that structural information from initial materials transfers through a melt to the final product. It is important to find the connection between microstructural parameters of the master alloy and the final product. To improve the quality of Al-Ti-B master alloys for the use as a grain refiner, a new method based on SHS (self-propagating high-temperature synthesis) technology has been developed in Samara State Technical University to produce the master alloys. SHS, as a new method for preparation of materials, was first utilized by Merzhanov in 1967. This method uses the energy from highly exothermic reactions to sustain the chemical reaction in a combustion wave. The advantages of SHS include simplicity, low energy requirement, and higher product purity. Because SHS reactions can take place between elemental reactants, it is easy to control product composition. The purposes of this investigation were to fabricate an SHS Al-5%Ti-1%B master alloy, to analyze its structure and to test its grain refining performance

  8. Rietveld refinement of the structures of 1.0 C-S-H and 1.5 C-S-H

    KAUST Repository

    Battocchio, Francesco; Monteiro, Paulo J.M.; Wenk, Hans-Rudolf

    2012-01-01

    Low-Q region Rietveld analyses were performed on C-S-H synchrotron XRD patterns, using the software MAUD. Two different crystal structures of tobermorite 11 Å were used as a starting model: monoclinic ordered Merlino tobermorite, and orthorhombic

  9. Refining of raw materials, lignite present economic problems

    Energy Technology Data Exchange (ETDEWEB)

    Schirmer, G.

    1985-06-01

    East Germany seeks an economic intensification program that involves refining raw materials to a higher level. Lignite briquetting prior to liquefaction and gasification illustrates both the theoretical and practical aspects of that goal and also introduces questions of secure supplies. The author describes the special labor processes, use of technology, recycling of waste materials, and other new problems that the approach entails as the refined raw materials become new materials or energy sources. Economics based on the value of the refined product and the cost of the materials determine the degree of refinement. The concept also involves the relationship of producer and user as profits increase.

  10. On Modal Refinement and Consistency

    DEFF Research Database (Denmark)

    Nyman, Ulrik; Larsen, Kim Guldstrand; Wasowski, Andrzej

    2007-01-01

    Almost 20 years after the original conception, we revisit several fundamental question about modal transition systems. First, we demonstrate the incompleteness of the standard modal refinement using a counterexample due to Hüttel. Deciding any refinement, complete with respect to the standard...

  11. Strategic Planning Process and Organizational Structure: Impacts, Confluence and Similarities

    Directory of Open Access Journals (Sweden)

    Dyogo Felype Neis

    2017-01-01

    Full Text Available This article aims to analyze the relationship between the strategic planning process and organizational structure in the reality of a complex organization: the Public Prosecutor’s Office of Santa Catarina (MPSC. The research is set by the single case study research strategy and data were collected through the following instruments: bibliographical research, documentary research, semi-structured interviews and systematic observation. The conclusion indicates that the phases of the strategic planning process influence and are influenced by the elements of the organizational structure and highlights the confluences, the impacts and similarities between the stages of formulation and implementation of the strategic process with the various constituent elements of the organizational structure.

  12. Uranium refining by solvent extraction

    International Nuclear Information System (INIS)

    Kraikaew, J.; Srinuttrakul, W.

    2014-01-01

    The solvent extraction process to produce higher purity uranium from yellowcake was studied in laboratory scale. Yellowcake, which the uranium purity is around 70% and the main impurity is thorium, was obtained from monazite processing pilot plant of Rare Earth Research and Development Center in Thailand. For uranium re-extraction process, the extractant chosen was Tributylphosphate (TBP) in kerosene. It was found that the optimum concentration of TBP was 10% in kerosene and the optimum nitric acid concentration in uranyl nitrate feed solution was 4 N. An increase in concentrations of uranium and thorium in feed solution resulted in a decrease in the distribution of both components in the extractant. However, the distribution of uranium into the extractant was found to be more than that of thorium. The equilibration study of the extraction system, UO_2(NO_3)/4N HNO_3 – 10%TBP/Kerosene, was also investigated. Two extraction stages were calculated graphically from 100,000 ppm uranium concentration in feed solution input with 90% extraction efficiency and the flow ratio of aqueous phase to organic phase was adjusted to 1.0. For thorium impurity scrubbing process, 10% TBP in kerosene was loaded with uranium and minor thorium from uranyl nitrate solution prepared from yellowcake and was scrubbed with different low concentration nitric acid. The results showed that at nitric acid normality was lower than 1 N, uranium distributed well to aqueous phase. As conclusion, optimum nitric acid concentration for scrubbing process should not less than 1 N and diluted nitric acid or de-ionized water should be applied to strip uranium from organic phase in the final refining process. (author)

  13. Effect of zirconium addition on welding of aluminum grain refined by titanium

    International Nuclear Information System (INIS)

    Zaid, A.I.O.

    2011-01-01

    Aluminum and its alloys solidify in large grains columnar structure which tends to reduce their mechanical behaviour and surface quality. Therefore, they are industrially grain refined by titanium or titanium + boron. Furthermore, aluminum oxidizes in ordinary atmosphere which makes its weldability difficult and weak. Therefore, it is anticipated that the effect of addition of zirconium at a weight percentages of 0.1% (which proved to be an effective grain refiner on the weldability of aluminum grain refined by Ti) is worthwhile investigating. This formed the objective of this research work. In this paper, the effect of zirconium addition at a weight percentage of 0.1%, which corresponds to the peritctic limit on the aluminum-zirconium phase diagram, on the weldability of aluminum grain refined by Ti is investigated. Rolled sheets of commercially pure aluminum, Al grain refined Ti of 3 mm thickness were welded together using Gas Tungsten Arc Welding method (GTAW), formerly known as TIG. A constant air gap was maintained at a constant current level, 30 ampere AC, was used because it removes the oxides of the welding process under the same process parameters. Metallographic examination of weldments of the different combinations of aluminum and its microalloys at the heat affected zone, HAZ, and base metal was carried out and examined for width, porosity, cracks and microhardness. It was found that grain refining of commercially pure aluminum by Ti resulted in enhancement of its weldability. Similarly, addition of zirconium to Al grain refined by Ti resulted in further enhancement of the weldment. Photomicrographs of the HAZ regions are presented and discussed. (author)

  14. Validating neural-network refinements of nuclear mass models

    Science.gov (United States)

    Utama, R.; Piekarewicz, J.

    2018-01-01

    Background: Nuclear astrophysics centers on the role of nuclear physics in the cosmos. In particular, nuclear masses at the limits of stability are critical in the development of stellar structure and the origin of the elements. Purpose: We aim to test and validate the predictions of recently refined nuclear mass models against the newly published AME2016 compilation. Methods: The basic paradigm underlining the recently refined nuclear mass models is based on existing state-of-the-art models that are subsequently refined through the training of an artificial neural network. Bayesian inference is used to determine the parameters of the neural network so that statistical uncertainties are provided for all model predictions. Results: We observe a significant improvement in the Bayesian neural network (BNN) predictions relative to the corresponding "bare" models when compared to the nearly 50 new masses reported in the AME2016 compilation. Further, AME2016 estimates for the handful of impactful isotopes in the determination of r -process abundances are found to be in fairly good agreement with our theoretical predictions. Indeed, the BNN-improved Duflo-Zuker model predicts a root-mean-square deviation relative to experiment of σrms≃400 keV. Conclusions: Given the excellent performance of the BNN refinement in confronting the recently published AME2016 compilation, we are confident of its critical role in our quest for mass models of the highest quality. Moreover, as uncertainty quantification is at the core of the BNN approach, the improved mass models are in a unique position to identify those nuclei that will have the strongest impact in resolving some of the outstanding questions in nuclear astrophysics.

  15. Methodology for the identification of significant environmental aspects of oil refining process; Metodologia para identifcacao de aspectos ambientais significativos nos processos de refino de petroleo

    Energy Technology Data Exchange (ETDEWEB)

    Ugaya, Cassia Maria Lie; Henschel, Jefferson [Centro Federal de Educacao Tecnologica do Parana (CEFET-PR), Curitiba, PR (Brazil)

    2004-07-01

    The oil-producing sector have been developing several actions in order to reduce its environmental impacts, an example is the implementation of the Environmental Management System (EMS). It requires the identification of the environmental aspects which are relevant, but it does not specify the methodology for it. Some authors suggest the Life Cycle Assessment (LCA) as it is a scientific, rigorous and possible subject to be reproduced. Life Cycle Assessment aims the reduction of the environmental impacts generated by a product, process or service, since the extraction of the natural resources until it's discard. This work seeks to adapt this methodology to the demands, needs and inherent reality of an oil-refinery. An analyses of the natural resources inputs and residues of the most common pollutants for each process has been carried out. After that, equations were gathered in order to create a computer software, based on Delphi. This program is been tested. (author)

  16. Cavitation-aided grain refinement in aluminium alloys

    NARCIS (Netherlands)

    Atamanenko, T.V.

    2010-01-01

    This thesis deals with grain refinement under the influence of ultrasonic-driven cavitation in aluminium casting processes. Three major goals of this research were: (1) to identify the mechanism of the cavitation-aided grain refinement at different stages of solidification; (2) to reveal the

  17. Information Management of a Structured Admissions Interview Process in a Medical College with an Apple II System

    Science.gov (United States)

    O'Reilly, Robert; Fedorko, Steve; Nicholson, Nigel

    1983-01-01

    This paper describes a structured interview process for medical school admissions supported by an Apple II computer system which provides feedback to interviewers and the College admissions committee. Presented are the rationale for the system, the preliminary results of analysis of some of the interview data, and a brief description of the computer program and output. The present data show that the structured interview yields very high interrater reliability coefficients, is acceptable to the medical school faculty, and results in quantitative data useful in the admission process. The system continues in development at this time, a second year of data will be shortly available, and further refinements are being made to the computer program to enhance its utilization and exportability.

  18. X-ray and neutron single crystal diffraction on (NH4)3H(SO4)2. II. Refinement of crystal structure of phase II at room temperature

    International Nuclear Information System (INIS)

    Reehuis, M.; Wozniak, K.; Dominiak, P.; Smirnov, L.S.; Natkaniec, I.; Baranov, A.I.; Dolbinina, V.V.

    2006-01-01

    The (NH 4 ) 3 H(SO 4 ) 2 is of special interest due to the possible influence of ammonium ions on a series of phase transitions: I => II => III => IV => V => VII. Earlier, the X-ray single crystal diffraction study of phase II of (NH 4 ) 3 H(SO 4 ) 2 showed that the crystal structure of this compound has two crystallographically independent groups of ammonium ions NH 4 (1) and NH 4 (2), but orientational positions of these ammonium ions were not determined exactly. The refinement of NH 4 (1) and NH 4 (2) orientational positions in phase II is carried out with the help of the X-ray and neutron single crystal diffraction study. The analyses of differential Fourier maps of electron charge density and nuclear density point out the possibility of disordering of NH 4 (2) ammonium ions

  19. Modelling and estimating degradation processes with application in structural reliability

    International Nuclear Information System (INIS)

    Chiquet, J.

    2007-06-01

    The characteristic level of degradation of a given structure is modeled through a stochastic process called the degradation process. The random evolution of the degradation process is governed by a differential system with Markovian environment. We put the associated reliability framework by considering the failure of the structure once the degradation process reaches a critical threshold. A closed form solution of the reliability function is obtained thanks to Markov renewal theory. Then, we build an estimation methodology for the parameters of the stochastic processes involved. The estimation methods and the theoretical results, as well as the associated numerical algorithms, are validated on simulated data sets. Our method is applied to the modelling of a real degradation mechanism, known as crack growth, for which an experimental data set is considered. (authors)

  20. Escherichia coli MltA : MAD phasing and refinement of a tetartohedrally twinned protein crystal structure (vol D61, pg 613, 2005)

    NARCIS (Netherlands)

    Barends, Thomas R.M.; Jong, René M. de; Straaten, Karin E. van; Thunnissen, Andy-Mark W.H.; Dijkstra, Bauke W.

    Crystals were grown of a mutant form of the bacterial cell-wall maintenance protein MltA that diffracted to 2.15 Å resolution. When phasing with molecular replacement using the native structure failed, selenium MAD was used to obtain initial phases. However, after MAD phasing the crystals were found

  1. ACToR Chemical Structure processing using Open Source ...

    Science.gov (United States)

    ACToR (Aggregated Computational Toxicology Resource) is a centralized database repository developed by the National Center for Computational Toxicology (NCCT) at the U.S. Environmental Protection Agency (EPA). Free and open source tools were used to compile toxicity data from over 1,950 public sources. ACToR contains chemical structure information and toxicological data for over 558,000 unique chemicals. The database primarily includes data from NCCT research programs, in vivo toxicity data from ToxRef, human exposure data from ExpoCast, high-throughput screening data from ToxCast and high quality chemical structure information from the EPA DSSTox program. The DSSTox database is a chemical structure inventory for the NCCT programs and currently has about 16,000 unique structures. Included are also data from PubChem, ChemSpider, USDA, FDA, NIH and several other public data sources. ACToR has been a resource to various international and national research groups. Most of our recent efforts on ACToR are focused on improving the structural identifiers and Physico-Chemical properties of the chemicals in the database. Organizing this huge collection of data and improving the chemical structure quality of the database has posed some major challenges. Workflows have been developed to process structures, calculate chemical properties and identify relationships between CAS numbers. The Structure processing workflow integrates web services (PubChem and NIH NCI Cactus) to d

  2. Global tree network for computing structures enabling global processing operations

    Science.gov (United States)

    Blumrich; Matthias A.; Chen, Dong; Coteus, Paul W.; Gara, Alan G.; Giampapa, Mark E.; Heidelberger, Philip; Hoenicke, Dirk; Steinmacher-Burow, Burkhard D.; Takken, Todd E.; Vranas, Pavlos M.

    2010-01-19

    A system and method for enabling high-speed, low-latency global tree network communications among processing nodes interconnected according to a tree network structure. The global tree network enables collective reduction operations to be performed during parallel algorithm operations executing in a computer structure having a plurality of the interconnected processing nodes. Router devices are included that interconnect the nodes of the tree via links to facilitate performance of low-latency global processing operations at nodes of the virtual tree and sub-tree structures. The global operations performed include one or more of: broadcast operations downstream from a root node to leaf nodes of a virtual tree, reduction operations upstream from leaf nodes to the root node in the virtual tree, and point-to-point message passing from any node to the root node. The global tree network is configurable to provide global barrier and interrupt functionality in asynchronous or synchronized manner, and, is physically and logically partitionable.

  3. Charging/discharging processes in nanocrystaline MOS structures - Theoretical study

    International Nuclear Information System (INIS)

    Tanous, D; Mazurak, A; Majkusiak, B

    2016-01-01

    We present the study of impact of some parameters of the metal-insulator-semiconductor structure with nanocrystals embedded in the insulator layer on the current-voltage and capacitance-voltage characteristics with the bias voltage ramp rate as a parameter. The developed model is used as a tool for theoretical understanding the physics behind charging and discharging processes in the considered structures. (paper)

  4. Process Machine Interactions Predicition and Manipulation of Interactions between Manufacturing Processes and Machine Tool Structures

    CERN Document Server

    Hollmann, Ferdinand

    2013-01-01

    This contributed volume collects the scientific results of the DFG Priority Program 1180 Prediction and Manipulation of Interactions between Structure and Process. The research program has been conducted during the years 2005 and 2012, whereas the primary goal was the analysis of the interactions between processes and structures in modern production facilities. This book presents the findings of the 20 interdisciplinary subprojects, focusing on different manufacturing processes such as high performance milling, tool grinding or metal forming. It contains experimental investigations as well as mathematical modeling of production processes and machine interactions. New experimental advancements and novel simulation approaches are also included.

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

    Science.gov (United States)

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

    2014-01-01

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

  6. Continuation-like semantics for modeling structural process anomalies

    Directory of Open Access Journals (Sweden)

    Grewe Niels

    2012-09-01

    Full Text Available Abstract Background Biomedical ontologies usually encode knowledge that applies always or at least most of the time, that is in normal circumstances. But for some applications like phenotype ontologies it is becoming increasingly important to represent information about aberrations from a norm. These aberrations may be modifications of physiological structures, but also modifications of biological processes. Methods To facilitate precise definitions of process-related phenotypes, such as delayed eruption of the primary teeth or disrupted ocular pursuit movements, I introduce a modeling approach that draws inspiration from the use of continuations in the analysis of programming languages and apply a similar idea to ontological modeling. This approach characterises processes by describing their outcome up to a certain point and the way they will continue in the canonical case. Definitions of process types are then given in terms of their continuations and anomalous phenotypes are defined by their differences to the canonical definitions. Results The resulting model is capable of accurately representing structural process anomalies. It allows distinguishing between different anomaly kinds (delays, interruptions, gives identity criteria for interrupted processes, and explains why normal and anomalous process instances can be subsumed under a common type, thus establishing the connection between canonical and anomalous process-related phenotypes. Conclusion This paper shows how to to give semantically rich definitions of process-related phenotypes. These allow to expand the application areas of phenotype ontologies beyond literature annotation and establishment of genotype-phenotype associations to the detection of anomalies in suitably encoded datasets.

  7. Structural health monitoring an advanced signal processing perspective

    CERN Document Server

    Chen, Xuefeng; Mukhopadhyay, Subhas

    2017-01-01

    This book highlights the latest advances and trends in advanced signal processing (such as wavelet theory, time-frequency analysis, empirical mode decomposition, compressive sensing and sparse representation, and stochastic resonance) for structural health monitoring (SHM). Its primary focus is on the utilization of advanced signal processing techniques to help monitor the health status of critical structures and machines encountered in our daily lives: wind turbines, gas turbines, machine tools, etc. As such, it offers a key reference guide for researchers, graduate students, and industry professionals who work in the field of SHM.

  8. QuikForm: Intelligent deformation processing of structural alloys

    Energy Technology Data Exchange (ETDEWEB)

    Bourcier, R.J.; Wellman, G.W.

    1994-09-01

    There currently exists a critical need for tools to enhance the industrial competitiveness and agility of US industries involved in deformation processing of structural alloys. In response to this need, Sandia National Laboratories has embarked upon the QuikForm Initiative. The goal of this program is the development of computer-based tools to facilitate the design of deformation processing operations. The authors are currently focusing their efforts on the definition/development of a comprehensive system for the design of sheet metal stamping operations. The overall structure of the proposed QuikForm system is presented, and the focus of their thrust in each technical area is discussed.

  9. A new planetary structure fabrication process using phosphoric acid

    Science.gov (United States)

    Buchner, Christoph; Pawelke, Roland H.; Schlauf, Thomas; Reissner, Alexander; Makaya, Advenit

    2018-02-01

    Minimising the launch mass is an important aspect of exploration mission planning. In-situ resource utilisation (ISRU) can improve this by reducing the amount of terrestrial materials needed for planetary exploration activities. We report on a recently concluded investigation into the requirements and available technologies for creating hardware on extra-terrestrial bodies, using the limited resources available on site. A trade-off of ISRU technologies for hardware manufacturing was conducted. A new additive manufacturing process suitable for fabricating structures on the Moon or Mars was developed. The process uses planetary regolith as the base material and concentrated phosphoric acid as the liquid binder. Mixing the reagents creates a sticky construction paste that slowly solidifies into a hard, rock-like material. Prior to solidification, the paste is extruded in layers, creating the desired structures in a 3D printing process. We used Martian regolith simulant JSC-Mars-1A, but the process is not selective towards regolith composition. Samples were exposed to thermal cycles and were mechanically characterised. Reduced-scale demonstrator structures were printed to demonstrate structure fabrication using the developed process.

  10. Improving design processes through structured reflection : a prototype software tool

    OpenAIRE

    Reymen, I.M.M.J.; Melby, E.

    2001-01-01

    A prototype software tool facilitating the use of a design method supporting structured reflection on design processes is presented. The prototype, called Echo, has been developed to explore the benefits of using a software system to facilitate the use of the design method. Both the prototype software tool and the design method are developed as part of the Ph.D. project of Isabelle Reymen. The goal of the design method is supporting designers with reflection on design processes in a systemati...

  11. A Structural Reliability Business Process Modelling with System Dynamics Simulation

    OpenAIRE

    Lam, C. Y.; Chan, S. L.; Ip, W. H.

    2010-01-01

    Business activity flow analysis enables organizations to manage structured business processes, and can thus help them to improve performance. The six types of business activities identified here (i.e., SOA, SEA, MEA, SPA, MSA and FIA) are correlated and interact with one another, and the decisions from any business activity form feedback loops with previous and succeeding activities, thus allowing the business process to be modelled and simulated. For instance, for any company that is eager t...

  12. Refining mass formulas for astrophysical applications: A Bayesian neural network approach

    Science.gov (United States)

    Utama, R.; Piekarewicz, J.

    2017-10-01

    Background: Exotic nuclei, particularly those near the drip lines, are at the core of one of the fundamental questions driving nuclear structure and astrophysics today: What are the limits of nuclear binding? Exotic nuclei play a critical role in both informing theoretical models as well as in our understanding of the origin of the heavy elements. Purpose: Our aim is to refine existing mass models through the training of an artificial neural network that will mitigate the large model discrepancies far away from stability. Methods: The basic paradigm of our two-pronged approach is an existing mass model that captures as much as possible of the underlying physics followed by the implementation of a Bayesian neural network (BNN) refinement to account for the missing physics. Bayesian inference is employed to determine the parameters of the neural network so that model predictions may be accompanied by theoretical uncertainties. Results: Despite the undeniable quality of the mass models adopted in this work, we observe a significant improvement (of about 40%) after the BNN refinement is implemented. Indeed, in the specific case of the Duflo-Zuker mass formula, we find that the rms deviation relative to experiment is reduced from σrms=0.503 MeV to σrms=0.286 MeV. These newly refined mass tables are used to map the neutron drip lines (or rather "drip bands") and to study a few critical r -process nuclei. Conclusions: The BNN approach is highly successful in refining the predictions of existing mass models. In particular, the large discrepancy displayed by the original "bare" models in regions where experimental data are unavailable is considerably quenched after the BNN refinement. This lends credence to our approach and has motivated us to publish refined mass tables that we trust will be helpful for future astrophysical applications.

  13. 2-(2-Chlorobenzoylimino)-1,3-thiazolidine: structure refinement from neutron diffraction data at 113 K and charge density deformation maps

    International Nuclear Information System (INIS)

    Cohen-Addad, C.; Savariault, J.-M.; Lehmann, M.S.

    1981-01-01

    The structure of 2-(2-chlorobenzoylimino)-1,3-thiazolidine, C 10 H 9 ClN 2 OS, has been redetermined by neutron diffraction at 113 K. The space group is P2 1 /c with lattice parameters a = 19.950 (4), b = 7.420 (2), c = 11.566 (3) A, β = 109.10 (3) 0 , Z = 4, Msub(r) = 240.7 and dsub(calc) = 1.52 Mg m -3 . The final R(F 2 ) was 0.045 for 1768 reflections. The structural results show unambiguously that the molecule is found in the imino form with an H atom located near the endocyclic N atom of the thiazolidine group. Based on deformation electron density maps and the interatomic distances it is speculated that the difference in geometry between the two tautomeric forms (imino and amino) is small and that the occurrence of one or the other is strongly dependent on the substituents. A short intramolecular S-O contact of 2.68 A is found and is believed to constitute a very weak bond. (Auth.)

  14. The crystal structure of a coxsackievirus B3-RD variant and a refined 9-angstrom cryo-electron microscopy reconstruction of the virus complexed with decay-accelerating factor (DAF) provide a new footprint of DAF on the virus surface.

    Science.gov (United States)

    Yoder, Joshua D; Cifuente, Javier O; Pan, Jieyan; Bergelson, Jeffrey M; Hafenstein, Susan

    2012-12-01

    The coxsackievirus-adenovirus receptor (CAR) and decay-accelerating factor (DAF) have been identified as cellular receptors for coxsackievirus B3 (CVB3). The first described DAF-binding isolate was obtained during passage of the prototype strain, Nancy, on rhabdomyosarcoma (RD) cells, which express DAF but very little CAR. Here, the structure of the resulting variant, CVB3-RD, has been solved by X-ray crystallography to 2.74 Å, and a cryo-electron microscopy reconstruction of CVB3-RD complexed with DAF has been refined to 9.0 Å. This new high-resolution structure permits us to correct an error in our previous view of DAF-virus interactions, providing a new footprint of DAF that bridges two adjacent protomers. The contact sites between the virus and DAF clearly encompass CVB3-RD residues recently shown to be required for binding to DAF; these residues interact with DAF short consensus repeat 2 (SCR2), which is known to be essential for virus binding. Based on the new structure, the mode of the DAF interaction with CVB3 differs significantly from the mode reported previously for DAF binding to echoviruses.

  15. Grain refinement of permanent mold cast copper base alloys. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Sadayappan, M.; Thomson, J. P.; Elboujdaini, M.; Gu, G. Ping; Sahoo, M.

    2004-04-29

    Grain refinement behavior of copper alloys cast in permanent molds was investigated. This is one of the least studied subjects in copper alloy castings. Grain refinement is not widely practiced for leaded copper alloys cast in sand molds. Aluminum bronzes and high strength yellow brasses, cast in sand and permanent molds, were usually fine grained due to the presence of more than 2% iron. Grain refinement of the most common permanent mold casting alloys, leaded yellow brass and its lead-free replacement EnviroBrass III, is not universally accepted due to the perceived problem of hard spots in finished castings and for the same reason these alloys contain very low amounts of iron. The yellow brasses and Cu-Si alloys are gaining popularity in North America due to their low lead content and amenability for permanent mold casting. These alloys are prone to hot tearing in permanent mold casting. Grain refinement is one of the solutions for reducing this problem. However, to use this technique it is necessary to understand the mechanism of grain refinement and other issues involved in the process. The following issues were studied during this three year project funded by the US Department of Energy and the copper casting industry: (1) Effect of alloying additions on the grain size of Cu-Zn alloys and their interaction with grain refiners; (2) Effect of two grain refining elements, boron and zirconium, on the grain size of four copper alloys, yellow brass, EnviroBrass II, silicon brass and silicon bronze and the duration of their effect (fading); (3) Prediction of grain refinement using cooling curve analysis and use of this method as an on-line quality control tool; (4) Hard spot formation in yellow brass and EnviroBrass due to grain refinement; (5) Corrosion resistance of the grain refined alloys; (6) Transfer the technology to permanent mold casting foundries; It was found that alloying elements such as tin and zinc do not change the grain size of Cu-Zn alloys

  16. A method for refining oil

    Energy Technology Data Exchange (ETDEWEB)

    Bruskin, Yu.A.; Gorokhov, V.V.; Kotler, L.D.; Kovalenko, N.F.; Spasskiy, Yu.B.; Titov, A.M.; Vlasenko, V.Ye.; Vytnov, V.A.

    1983-01-01

    In the method for refining oil through its distillation with the isolation of directly distilled gases and a benzine fraction (BS) with the use of a benzine fraction pyrolysis, in order to increase the output of the lower olefines and to reduce the energy expenditures, the distillation is conducted with the isolation of 10 to 40 percent of the benzine fraction from its potential content along with the directly distilled gases. The obtained mixture of the remaining part of the benzine fraction is absorbed at a pressure of 1.5 to 6 atmospheres with the feeding of the obtained saturated absorbent to pyrolysis and subsequent mixing of the obtained pyrolysis gas with the unabsorbed product and their joint gas division. As compared to the known method, the proposed method makes it possible to reduce the energy expenditures which is achieved through a reduction in the volume of irrigation in the tower, and to increase the output of the olefines through processing of the steam and gas mixture of the benzine and the directly distilled gases.

  17. Synthesis of hydroxyapatite and structural refinement by X-ray diffraction; Sintese da hidroxiapatita e refinamento estrutural por difracao de raios-X

    Energy Technology Data Exchange (ETDEWEB)

    Araujo, Jorge Correa de [Universidade do Estado do Rio de Janeiro (UERJ), Sao Goncalo, RJ (Brazil). Faculdade de Formacao de Professores; Sena, Lidia [Instituto Nacional de Metrologia, Normalizacao e Qualidade Industrial (INMETRO), Duque de Caxias, RJ (Brazil). Div. de Metrologia de Materiais; Bastos, Ivan Napoleao [Universidade do Estado do Rio de Janeiro (UERJ), Nova Friburgo, RJ (Brazil). Inst. Politecnico]. E-mail: jcaraujo@iprj.uerj.br; Soares, Gloria Dulce de Almeida [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil)

    2007-07-01

    A sample of hydroxyapatite was synthesized and its crystalline structure was analyzed by X-ray diffraction by means of the Rietveld method. Two functions were used to fit the peak profiles, modified Voigt (TCHZ) and Pearson VII. The occupational factors and lattice parameters obtained by both models show that the sample does not contain relevant cationic substitutions. The interatomic distances from Ca1 to oxygens O1, O2 and O3 were adequate for a pure hydroxyapatite without defect at site Ca1. Besides, the use of multiple lines in planes (300) and (002) associated with the model Pearson VII resulted in good agreement with the TCHZ model with respect to the size-strain effects with an ellipsoidal shape of crystallites. In conclusion, the procedures adopted in the synthesis of hydroxyapatite produced a pure and crystalline material. The experimental results of transmission electron microscopy confirmed the predicted shape of crystals. (author)

  18. Adaptive Mesh Refinement in CTH

    International Nuclear Information System (INIS)

    Crawford, David

    1999-01-01

    This paper reports progress on implementing a new capability of adaptive mesh refinement into the Eulerian multimaterial shock- physics code CTH. The adaptivity is block-based with refinement and unrefinement occurring in an isotropic 2:1 manner. The code is designed to run on serial, multiprocessor and massive parallel platforms. An approximate factor of three in memory and performance improvements over comparable resolution non-adaptive calculations has-been demonstrated for a number of problems

  19. Steel refining possibilities in LF

    Science.gov (United States)

    Dumitru, M. G.; Ioana, A.; Constantin, N.; Ciobanu, F.; Pollifroni, M.

    2018-01-01

    This article presents the main possibilities for steel refining in Ladle Furnace (LF). These, are presented: steelmaking stages, steel refining through argon bottom stirring, online control of the bottom stirring, bottom stirring diagram during LF treatment of a heat, porous plug influence over the argon stirring, bottom stirring porous plug, analysis of porous plugs disposal on ladle bottom surface, bottom stirring simulation with ANSYS, bottom stirring simulation with Autodesk CFD.

  20. Multivariate refined composite multiscale entropy analysis

    International Nuclear Information System (INIS)

    Humeau-Heurtier, Anne

    2016-01-01

    Multiscale entropy (MSE) has become a prevailing method to quantify signals complexity. MSE relies on sample entropy. However, MSE may yield imprecise complexity estimation at large scales, because sample entropy does not give precise estimation of entropy when short signals are processed. A refined composite multiscale entropy (RCMSE) has therefore recently been proposed. Nevertheless, RCMSE is for univariate signals only. The simultaneous analysis of multi-channel (multivariate) data often over-performs studies based on univariate signals. We therefore introduce an extension of RCMSE to multivariate data. Applications of multivariate RCMSE to simulated processes reveal its better performances over the standard multivariate MSE. - Highlights: • Multiscale entropy quantifies data complexity but may be inaccurate at large scale. • A refined composite multiscale entropy (RCMSE) has therefore recently been proposed. • Nevertheless, RCMSE is adapted to univariate time series only. • We herein introduce an extension of RCMSE to multivariate data. • It shows better performances than the standard multivariate multiscale entropy.