WorldWideScience

Sample records for solution structure analysis

  1. Rapid structural analysis of nanomaterials in aqueous solutions

    Science.gov (United States)

    Ryuzaki, Sou; Tsutsui, Makusu; He, Yuhui; Yokota, Kazumichi; Arima, Akihide; Morikawa, Takanori; Taniguchi, Masateru; Kawai, Tomoji

    2017-04-01

    Rapid structural analysis of nanoscale matter in a liquid environment represents innovative technologies that reveal the identities and functions of biologically important molecules. However, there is currently no method with high spatio-temporal resolution that can scan individual particles in solutions to gain structural information. Here we report the development of a nanopore platform realizing quantitative structural analysis for suspended nanomaterials in solutions with a high z-axis and xy-plane spatial resolution of 35.8 ± 1.1 and 12 nm, respectively. We used a low thickness-to-diameter aspect ratio pore architecture for achieving cross sectional areas of analyte (i.e. tomograms). Combining this with multiphysics simulation methods to translate ionic current data into tomograms, we demonstrated rapid structural analysis of single polystyrene (Pst) beads and single dumbbell-like Pst beads in aqueous solutions.

  2. Solution of quadratic matrix equations for free vibration analysis of structures.

    Science.gov (United States)

    Gupta, K. K.

    1973-01-01

    An efficient digital computer procedure and the related numerical algorithm are presented herein for the solution of quadratic matrix equations associated with free vibration analysis of structures. Such a procedure enables accurate and economical analysis of natural frequencies and associated modes of discretized structures. The numerically stable algorithm is based on the Sturm sequence method, which fully exploits the banded form of associated stiffness and mass matrices. The related computer program written in FORTRAN V for the JPL UNIVAC 1108 computer proves to be substantially more accurate and economical than other existing procedures of such analysis. Numerical examples are presented for two structures - a cantilever beam and a semicircular arch.

  3. Small-angle X-Ray analysis of macromolecular structure: the structure of protein NS2 (NEP) in solution

    Science.gov (United States)

    Shtykova, E. V.; Bogacheva, E. N.; Dadinova, L. A.; Jeffries, C. M.; Fedorova, N. V.; Golovko, A. O.; Baratova, L. A.; Batishchev, O. V.

    2017-11-01

    A complex structural analysis of nuclear export protein NS2 (NEP) of influenza virus A has been performed using bioinformatics predictive methods and small-angle X-ray scattering data. The behavior of NEP molecules in a solution (their aggregation, oligomerization, and dissociation, depending on the buffer composition) has been investigated. It was shown that stable associates are formed even in a conventional aqueous salt solution at physiological pH value. For the first time we have managed to get NEP dimers in solution, to analyze their structure, and to compare the models obtained using the method of the molecular tectonics with the spatial protein structure predicted by us using the bioinformatics methods. The results of the study provide a new insight into the structural features of nuclear export protein NS2 (NEP) of the influenza virus A, which is very important for viral infection development.

  4. Approximate analytical solutions in the analysis of elastic structures of complex geometry

    Science.gov (United States)

    Goloskokov, Dmitriy P.; Matrosov, Alexander V.

    2018-05-01

    A method of analytical decomposition for analysis plane structures of a complex configuration is presented. For each part of the structure in the form of a rectangle all the components of the stress-strain state are constructed by the superposition method. The method is based on two solutions derived in the form of trigonometric series with unknown coefficients using the method of initial functions. The coefficients are determined from the system of linear algebraic equations obtained while satisfying the boundary conditions and the conditions for joining the structure parts. The components of the stress-strain state of a bent plate with holes are calculated using the analytical decomposition method.

  5. Numerical solution of quadratic matrix equations for free vibration analysis of structures

    Science.gov (United States)

    Gupta, K. K.

    1975-01-01

    This paper is concerned with the efficient and accurate solution of the eigenvalue problem represented by quadratic matrix equations. Such matrix forms are obtained in connection with the free vibration analysis of structures, discretized by finite 'dynamic' elements, resulting in frequency-dependent stiffness and inertia matrices. The paper presents a new numerical solution procedure of the quadratic matrix equations, based on a combined Sturm sequence and inverse iteration technique enabling economical and accurate determination of a few required eigenvalues and associated vectors. An alternative procedure based on a simultaneous iteration procedure is also described when only the first few modes are the usual requirement. The employment of finite dynamic elements in conjunction with the presently developed eigenvalue routines results in a most significant economy in the dynamic analysis of structures.

  6. Crystal chemical analysis of formation of solid solutions on the basis of compounds with garnet structure

    International Nuclear Information System (INIS)

    Kuz'micheva, G.M.; Kozlikin, S.N.

    1989-01-01

    Crystal chemical formulas permitting to evaluate the character of changes in interatomic distances during isomorphous substitution and, hence, the probability of formation of internal solid solutions and successive isomorphous substitution, are presented. The possibility of formation of introduction solid solutions is considered, using as an example Sc, Y oxides, rare earths with garnet structure

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

    Science.gov (United States)

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

    1972-01-01

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

  8. Structural analysis of salt cavities formed by solution mining: I. Method of analysis and preliminary results for spherical cavities

    International Nuclear Information System (INIS)

    Fossum, A.F.

    1976-01-01

    The primary objective of this effort is an analysis of the structural stability of cavities formed by solution mining in salt domes. In particular, the effects of depth (i.e. initial state of in situ stress), shape, volume (i.e. physical dimensions of the cavity), and sequence of salt excavation/fluid evacuation on the timewise structural stability of a cavity are of interest. It is anticipated that an assessment can be made of the interrelation between depth, cavern size, and cavern shape or of the practical limits therewith. In general, the cavity shape is assumed to be axisymmetric and the salt is assumed to exhibit nonlinear creep behavior. The primary emphasis is placed on the methodology of the finite element analysis, and the results of preliminary calculations for a spherically shaped cavity. It is common practice for engineers to apply elasticity theory to the behavior of rock in order to obtain near field stresses and displacements around an underground excavation in an effort to assess structural stability. Rock masses, particularly at depth, may be subjected to a rather complex state of initial stress, and may be nonhomogeneous and anisotropic. If one also includes complex geometrical excavation shape, the use of analytical techniques as an analysis tool is practically impossible. Thus, it is almost a necessity that approximate solution techniques be employed. In this regard, the finite element method is ideal as it can handle complex geometries and nonlinear material behavior with relative ease. An unusual feature of the present study is the incorporation into the finite element code of a procedure for handling the gradual creation or excavation of an underground cavity. During the excavation sequence, the salt is permitted to exhibit nonlinear stress-strain-time dependence. The bulk of this report will be devoted to a description of the analysis procedures, together with a preliminary calculation for a spherically shaped cavity

  9. Fibrin structural and diffusional analysis suggests that fibers are permeable to solute transport.

    Science.gov (United States)

    Leonidakis, Kimon Alexandros; Bhattacharya, Pinaki; Patterson, Jennifer; Vos, Bart E; Koenderink, Gijsje H; Vermant, Jan; Lambrechts, Dennis; Roeffaers, Maarten; Van Oosterwyck, Hans

    2017-01-01

    Fibrin hydrogels are promising carrier materials in tissue engineering. They are biocompatible and easy to prepare, they can bind growth factors and they can be prepared from a patient's own blood. While fibrin structure and mechanics have been extensively studied, not much is known about the relation between structure and diffusivity of solutes within the network. This is particularly relevant for solutes with a size similar to that of growth factors. A novel methodological approach has been used in this study to retrieve quantitative structural characteristics of fibrin hydrogels, by combining two complementary techniques, namely confocal fluorescence microscopy with a fiber extraction algorithm and turbidity measurements. Bulk rheological measurements were conducted to determine the impact of fibrin hydrogel structure on mechanical properties. From these measurements it can be concluded that variations in the fibrin hydrogel structure have a large impact on the rheological response of the hydrogels (up to two orders of magnitude difference in storage modulus) but only a moderate influence on the diffusivity of dextran solutes (up to 25% difference). By analyzing the diffusivity measurements by means of the Ogston diffusion model we further provide evidence that individual fibrin fibers can be semi-permeable to solute transport, depending on the average distance between individual protofibrils. This can be important for reducing mass transport limitations, for modulating fibrinolysis and for growth factor binding, which are all relevant for tissue engineering. Fibrin is a natural biopolymer that has drawn much interest as a biomimetic carrier in tissue engineering applications. We hereby use a novel combined approach for the structural characterization of fibrin networks based on optical microscopy and light scattering methods that can also be applied to other fibrillar hydrogels, like collagen. Furthermore, our findings on the relation between solute transport

  10. Studies of implicit and explicit solution techniques in transient thermal analysis of structures

    International Nuclear Information System (INIS)

    Adelman, H.M.; Haftka, R.T.; Robinson, J.C.

    1982-08-01

    Studies aimed at an increase in the efficiency of calculating transient temperature fields in complex aerospace vehicle structures are reported. The advantages and disadvantages of explicit and implicit algorithms are discussed and a promising set of implicit algorithms with variable time steps, known as GEARIB, is described. Test problems, used for evaluating and comparing various algorithms, are discussed and finite element models of the configurations are described. These problems include a coarse model of the Space Shuttle wing, an insulated frame test article, a metallic panel for a thermal protection system, and detailed models of sections of the Space Shuttle wing. Results generally indicate a preference for implicit over explicit algorithms for transient structural heat transfer problems when the governing equations are stiff (typical of many practical problems such as insulated metal structures). The effects on algorithm performance of different models of an insulated cylinder are demonstrated. The stiffness of the problem is highly sensitive to modeling details and careful modeling can reduce the stiffness of the equations to the extent that explicit methods may become the best choice. Preliminary applications of a mixed implicit-explicit algorithm and operator splitting techniques for speeding up the solution of the algebraic equations are also described

  11. Studies of implicit and explicit solution techniques in transient thermal analysis of structures

    Science.gov (United States)

    Adelman, H. M.; Haftka, R. T.; Robinson, J. C.

    1982-01-01

    Studies aimed at an increase in the efficiency of calculating transient temperature fields in complex aerospace vehicle structures are reported. The advantages and disadvantages of explicit and implicit algorithms are discussed and a promising set of implicit algorithms with variable time steps, known as GEARIB, is described. Test problems, used for evaluating and comparing various algorithms, are discussed and finite element models of the configurations are described. These problems include a coarse model of the Space Shuttle wing, an insulated frame tst article, a metallic panel for a thermal protection system, and detailed models of sections of the Space Shuttle wing. Results generally indicate a preference for implicit over explicit algorithms for transient structural heat transfer problems when the governing equations are stiff (typical of many practical problems such as insulated metal structures). The effects on algorithm performance of different models of an insulated cylinder are demonstrated. The stiffness of the problem is highly sensitive to modeling details and careful modeling can reduce the stiffness of the equations to the extent that explicit methods may become the best choice. Preliminary applications of a mixed implicit-explicit algorithm and operator splitting techniques for speeding up the solution of the algebraic equations are also described.

  12. Structure and dynamics of solutions

    CERN Document Server

    Ohtaki, H

    2013-01-01

    Recent advances in the study of structural and dynamic properties of solutions have provided a molecular picture of solute-solvent interactions. Although the study of thermodynamic as well as electronic properties of solutions have played a role in the development of research on the rate and mechanism of chemical reactions, such macroscopic and microscopic properties are insufficient for a deeper understanding of fast chemical and biological reactions. In order to fill the gap between the two extremes, it is necessary to know how molecules are arranged in solution and how they change their pos

  13. The solution of linear systems of equations with a structural analysis code on the NAS CRAY-2

    Science.gov (United States)

    Poole, Eugene L.; Overman, Andrea L.

    1988-01-01

    Two methods for solving linear systems of equations on the NAS Cray-2 are described. One is a direct method; the other is an iterative method. Both methods exploit the architecture of the Cray-2, particularly the vectorization, and are aimed at structural analysis applications. To demonstrate and evaluate the methods, they were installed in a finite element structural analysis code denoted the Computational Structural Mechanics (CSM) Testbed. A description of the techniques used to integrate the two solvers into the Testbed is given. Storage schemes, memory requirements, operation counts, and reformatting procedures are discussed. Finally, results from the new methods are compared with results from the initial Testbed sparse Choleski equation solver for three structural analysis problems. The new direct solvers described achieve the highest computational rates of the methods compared. The new iterative methods are not able to achieve as high computation rates as the vectorized direct solvers but are best for well conditioned problems which require fewer iterations to converge to the solution.

  14. Structural analysis and magnetic properties of solid solutions of Co–Cr system obtained by mechanical alloying

    International Nuclear Information System (INIS)

    Betancourt-Cantera, J.A.; Sánchez-De Jesús, F.; Bolarín-Miró, A.M.; Betancourt, I.; Torres-Villaseñor, G.

    2014-01-01

    In this paper, a systematic study on the structural and magnetic properties of Co 100−x Cr x alloys (0 1−x Cr x (0 2 /kg) for the Co 90 Cr 10 , which decreases with the increasing of the Cr content up to x=80, as a consequence of the dilution effect of the magnetic moment which is caused by the Cr content and by the competition between ferromagnetic and antiferromagnetic exchange interactions. The coercivity increases up to 34 kA/m (435 Oe) for Co 40 Cr 60 . For Cr rich compositions, it is observed an important decrease reaching 21 kA/m (272 Oe) for Co 10 Cr 90, it is related to the grain size and the structural change. Besides, the magnetic anisotropy constant was determined for each composition. Magnetic thermogravimetric analysis allowed to obtain Curie temperatures corresponding to the formation of hcp-Co(Cr) and fcc-Co(Cr) solid solutions. - Highlights: • Mechanical alloying (MA) induces the formation of solid solutions of Co–Cr system in non-equilibrium. • We report the crystal structure and the magnetic behavior of Co–Cr alloys produced by MA. • MA improves the magnetic properties of Co–Cr system

  15. Structural analysis and magnetic properties of solid solutions of Co–Cr system obtained by mechanical alloying

    Energy Technology Data Exchange (ETDEWEB)

    Betancourt-Cantera, J.A. [Área Académica de Ciencias de la Tierra y Materiales, UAEH Carr., Pachuca-Tulancingo Km. 4.5, Pachuca, Hidalgo 42184 (Mexico); Sánchez-De Jesús, F., E-mail: fsanchez@uaeh.edu.mx [Área Académica de Ciencias de la Tierra y Materiales, UAEH Carr., Pachuca-Tulancingo Km. 4.5, Pachuca, Hidalgo 42184 (Mexico); Bolarín-Miró, A.M. [Área Académica de Ciencias de la Tierra y Materiales, UAEH Carr., Pachuca-Tulancingo Km. 4.5, Pachuca, Hidalgo 42184 (Mexico); Betancourt, I.; Torres-Villaseñor, G. [Departamento de Materiales Metálicos y Cerámicos, Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, México D.F. 04510 (Mexico)

    2014-03-15

    In this paper, a systematic study on the structural and magnetic properties of Co{sub 100−x}Cr{sub x} alloys (0solutions based on Co-hcp, Co-fcc and Cr-bcc structures were obtained. The saturation polarization indicated a maximum value of 1.17 T (144 Am{sup 2}/kg) for the Co{sub 90}Cr{sub 10}, which decreases with the increasing of the Cr content up to x=80, as a consequence of the dilution effect of the magnetic moment which is caused by the Cr content and by the competition between ferromagnetic and antiferromagnetic exchange interactions. The coercivity increases up to 34 kA/m (435 Oe) for Co{sub 40}Cr{sub 60}. For Cr rich compositions, it is observed an important decrease reaching 21 kA/m (272 Oe) for Co{sub 10}Cr{sub 90,} it is related to the grain size and the structural change. Besides, the magnetic anisotropy constant was determined for each composition. Magnetic thermogravimetric analysis allowed to obtain Curie temperatures corresponding to the formation of hcp-Co(Cr) and fcc-Co(Cr) solid solutions. - Highlights: • Mechanical alloying (MA) induces the formation of solid solutions of Co–Cr system in non-equilibrium. • We report the crystal structure and the magnetic behavior of Co–Cr alloys produced by MA. • MA improves the magnetic properties of Co–Cr system.

  16. Transition state structures in solution

    International Nuclear Information System (INIS)

    Bertran, J.; Lluch, J. M.; Gonzalez-Lafont, A.; Dillet, V.; Perez, V.

    1995-01-01

    In the present paper the location of transition state structures for reactions in solution has been studied. Continuum model calculations have been carried out on the Friedel-Crafts alkylation reaction and a proton transfer through a water molecule between two oxygen atoms in formic acid. In this model the separation between the chemical system and the solvent has been introduced. On the other hand, the discrete Monte Carlo methodology has also been used to simulate the solvent effect on dissociative electron transfer processes. In this model, the hypothesis of separability is not assumed. Finally, the validity of both approaches is discussed

  17. Analysis of the aggregation structure from amphiphilic block copolymers in solutions by small-angle x-ray scattering

    CERN Document Server

    Rong Li Xia; Wang Jun; Wei Liu He; Li Fu Mian; Li Zi Chen

    2002-01-01

    The aggregation structure of polystyrene-p vinyl benzoic amphiphilic block copolymers which were prepared in different conditions was investigated by synchrotron radiation small-angle x-ray scattering (SAXS). The micelle was self-assembled in selective solvents of the block copolymers. Authors' results demonstrate that the structure of the micelle depends on the factors, such as the composition of the copolymers, the nature of the solvent and the concentration of the solution

  18. Structural analysis of flavonoids in solution through DFT 1H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

    Science.gov (United States)

    De Souza, Leonardo A.; Tavares, Wagner M. G.; Lopes, Ana Paula M.; Soeiro, Malucia M.; De Almeida, Wagner B.

    2017-05-01

    In this work, we showed that comparison between experimental and theoretical 1H NMR chemical shift patterns, calculated using Density Functional Theory (DFT), can be used for the prediction of molecular structure of flavonoids in solution, what is experimentally accessible for gas phase (electron diffraction methods) and solid samples (X-ray diffraction). The best match between B3LYP/6-31G(d,p)-PCM 1H NMR calculations for B ring rotated structures and experimental spectra can provide information on the conformation adopted by polyphenols in solution (usually DMSO-d6, acetone-d6 as solvents), which may differ from solid state and gas phase observed structures, and also DFT optimized geometry in the vacuum.

  19. Structural and thermo-rheological analysis of solutions and gels of a β-lactoglobulin fraction isolated from bovine whey.

    Science.gov (United States)

    Estévez, Natalia; Fuciños, Pablo; Bargiela, Verónica; Pastrana, Lorenzo; Tovar, Clara Asunción; Luisa Rúa, M

    2016-05-01

    A β-Lactoglobulin fraction (r-βLg) was isolated from milk whey hydrolysates produced with cardosins from Cynara cardunculus. The impact of the technological process on the r-βLg structure and how in turn this determined its heat-induced gelation was investigated. Results were analysed taking pure β-Lg (p-βLg) as control sample. The process induced changes in the r-βLg native conformation causing exposure of hydrophobic groups, lower thermal stability and also, shorter thermal treatments needed to give rise to non-native and aggregated species. At pH 3.2, r-βLg and p-βLg solutions exhibited two gelation steps, with the advantage that r-βLg protein may form stable gels at lower temperature than p-βLg. At pH 7.2, a specific thermo-viscoelastic stability to 73 °C was found, which corresponded to the gel point in both protein solutions. The difference was that while for p-βLg solution in sol state δ45° (fluid-like). Copyright © 2015 Elsevier Ltd. All rights reserved.

  20. Selective {sup 2}H and {sup 13}C labeling in NMR analysis of solution protein structure and dynamics

    Energy Technology Data Exchange (ETDEWEB)

    LeMaster, D.M. [Northwestern Univ., Evanston, IL (United States)

    1994-12-01

    Preparation of samples bearing combined isotope enrichment patterns has played a central role in the recent advances in NMR analysis of proteins in solution. In particular, uniform {sup 13}C, {sup 15}N enrichment has made it possible to apply heteronuclear multidimensional correlation experiments for the mainchain assignments of proteins larger than 30 KDa. In contrast, selective labeling approaches can offer advantages in terms of the directedness of the information provided, such as chirality and residue type assignments, as well as through enhancements in resolution and sensitivity that result from editing the spectral complexity, the relaxation pathways and the scalar coupling networks. In addition, the combination of selective {sup 13}C and {sup 2}H enrichment can greatly facilitate the determination of heteronuclear relaxation behavior.

  1. Solution NMR structure and functional analysis of the integral membrane protein YgaP from Escherichia coli.

    Science.gov (United States)

    Eichmann, Cédric; Tzitzilonis, Christos; Bordignon, Enrica; Maslennikov, Innokentiy; Choe, Senyon; Riek, Roland

    2014-08-22

    The solution NMR structure of the α-helical integral membrane protein YgaP from Escherichia coli in mixed 1,2-diheptanoyl-sn-glycerol-3-phosphocholine/1-myristoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) micelles is presented. In these micelles, YgaP forms a homodimer with the two transmembrane helices being the dimer interface, whereas the N-terminal cytoplasmic domain includes a rhodanese-fold in accordance to its sequence homology to the rhodanese family of sulfurtransferases. The enzymatic sulfur transfer activity of full-length YgaP as well as of the N-terminal rhodanese domain only was investigated performing a series of titrations with sodium thiosulfate and potassium cyanide monitored by NMR and EPR. The data indicate the thiosulfate concentration-dependent addition of several sulfur atoms to the catalytic Cys-63, which process can be reversed by the addition of potassium cyanide. The catalytic reaction induces thereby conformational changes within the rhodanese domain, as well as on the transmembrane α-helices of YgaP. These results provide insights into a potential mechanism of YgaP during the catalytic thiosulfate activity in vivo. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

  2. Automated Structure Solution with the PHENIX Suite

    Energy Technology Data Exchange (ETDEWEB)

    Zwart, Peter H.; Zwart, Peter H.; Afonine, Pavel; Grosse-Kunstleve, Ralf W.; Hung, Li-Wei; Ioerger, Tom R.; McCoy, A.J.; McKee, Eric; Moriarty, Nigel; Read, Randy J.; Sacchettini, James C.; Sauter, Nicholas K.; Storoni, L.C.; Terwilliger, Tomas C.; Adams, Paul D.

    2008-06-09

    Significant time and effort are often required to solve and complete a macromolecular crystal structure. The development of automated computational methods for the analysis, solution and completion of crystallographic structures has the potential to produce minimally biased models in a short time without the need for manual intervention. The PHENIX software suite is a highly automated system for macromolecular structure determination that can rapidly arrive at an initial partial model of a structure without significant human intervention, given moderate resolution and good quality data. This achievement has been made possible by the development of new algorithms for structure determination, maximum-likelihood molecular replacement (PHASER), heavy-atom search (HySS), template and pattern-based automated model-building (RESOLVE, TEXTAL), automated macromolecular refinement (phenix.refine), and iterative model-building, density modification and refinement that can operate at moderate resolution (RESOLVE, AutoBuild). These algorithms are based on a highly integrated and comprehensive set of crystallographic libraries that have been built and made available to the community. The algorithms are tightly linked and made easily accessible to users through the PHENIX Wizards and the PHENIX GUI.

  3. Automated structure solution with the PHENIX suite

    Energy Technology Data Exchange (ETDEWEB)

    Terwilliger, Thomas C [Los Alamos National Laboratory; Zwart, Peter H [LBNL; Afonine, Pavel V [LBNL; Grosse - Kunstleve, Ralf W [LBNL

    2008-01-01

    Significant time and effort are often required to solve and complete a macromolecular crystal structure. The development of automated computational methods for the analysis, solution, and completion of crystallographic structures has the potential to produce minimally biased models in a short time without the need for manual intervention. The PHENIX software suite is a highly automated system for macromolecular structure determination that can rapidly arrive at an initial partial model of a structure without significant human intervention, given moderate resolution, and good quality data. This achievement has been made possible by the development of new algorithms for structure determination, maximum-likelihood molecular replacement (PHASER), heavy-atom search (HySS), template- and pattern-based automated model-building (RESOLVE, TEXTAL), automated macromolecular refinement (phenix. refine), and iterative model-building, density modification and refinement that can operate at moderate resolution (RESOLVE, AutoBuild). These algorithms are based on a highly integrated and comprehensive set of crystallographic libraries that have been built and made available to the community. The algorithms are tightly linked and made easily accessible to users through the PHENIX Wizards and the PHENIX GUI.

  4. Structural study of concentrated micellar solutions

    International Nuclear Information System (INIS)

    Zemb, Thomas

    1985-01-01

    This research thesis reports the study of the structure of concentrated soap-water binary micelles with a comparison of measurements of light, neutrons and X-ray scattering, and the relaxation induced by paramagnetic ions adsorbed at the interface. In the first part, the author discusses the specific sensitivity ranges of different experimental techniques, outlines the resolution which can be obtained with scattering experiments, and proposes a critical analysis of results published in the relevant literature. In a second part, the author discusses the compared results of the application of various techniques (magnetic resonance, X-light and neutron scattering) on the two most used model systems: sodium octanoate and sodium dodecyl sulfate (SDS) in solution. Then, the author addresses the case of ternary systems: study of the influence of the presence of a co-surfactant on the structure, study of the effect of interfacial charge on the micellar structure, use of the same previous quantitative methods to study the disturbances brought to the structure due to the presence of reactants [fr

  5. Automated MAD and MIR structure solution

    International Nuclear Information System (INIS)

    Terwilliger, Thomas C.; Berendzen, Joel

    1999-01-01

    A fully automated procedure for solving MIR and MAD structures has been developed using a scoring scheme to convert the structure-solution process into an optimization problem. Obtaining an electron-density map from X-ray diffraction data can be difficult and time-consuming even after the data have been collected, largely because MIR and MAD structure determinations currently require many subjective evaluations of the qualities of trial heavy-atom partial structures before a correct heavy-atom solution is obtained. A set of criteria for evaluating the quality of heavy-atom partial solutions in macromolecular crystallography have been developed. These have allowed the conversion of the crystal structure-solution process into an optimization problem and have allowed its automation. The SOLVE software has been used to solve MAD data sets with as many as 52 selenium sites in the asymmetric unit. The automated structure-solution process developed is a major step towards the fully automated structure-determination, model-building and refinement procedure which is needed for genomic scale structure determinations

  6. Solution NMR structure determination of proteins revisited

    International Nuclear Information System (INIS)

    Billeter, Martin; Wagner, Gerhard; Wuethrich, Kurt

    2008-01-01

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

  7. Vertical structures in vibrated wormlike micellar solutions

    Science.gov (United States)

    Epstein, Tamir; Deegan, Robert

    2008-11-01

    Vertically vibrated shear thickening particulate suspensions can support a free-standing interfaces oriented parallel to gravity. We find that shear thickening worm-like micellar solutions also support such vertical interfaces. Above a threshold in acceleration, the solution spontaneously accumulates into a labyrinthine pattern characterized by a well-defined vertical edge. The formation of vertical structures is of interest because they are unique to shear-thickening fluids, and they indicate the existence of an unknown stress bearing mechanism.

  8. NMR studies of DNA structures in solution

    International Nuclear Information System (INIS)

    Rinkel, L.J.

    1987-01-01

    This thesis describes the conformational analysis of some polynucleotides in aqueous solution. A new graphical method is presented as an aid in the pseudorotational analysis of the sugar rings in DNA by means of sums of proton-proton coupling constants. (Auth.)

  9. Probabilistic Structural Analysis Program

    Science.gov (United States)

    Pai, Shantaram S.; Chamis, Christos C.; Murthy, Pappu L. N.; Stefko, George L.; Riha, David S.; Thacker, Ben H.; Nagpal, Vinod K.; Mital, Subodh K.

    2010-01-01

    NASA/NESSUS 6.2c is a general-purpose, probabilistic analysis program that computes probability of failure and probabilistic sensitivity measures of engineered systems. Because NASA/NESSUS uses highly computationally efficient and accurate analysis techniques, probabilistic solutions can be obtained even for extremely large and complex models. Once the probabilistic response is quantified, the results can be used to support risk-informed decisions regarding reliability for safety-critical and one-of-a-kind systems, as well as for maintaining a level of quality while reducing manufacturing costs for larger-quantity products. NASA/NESSUS has been successfully applied to a diverse range of problems in aerospace, gas turbine engines, biomechanics, pipelines, defense, weaponry, and infrastructure. This program combines state-of-the-art probabilistic algorithms with general-purpose structural analysis and lifting methods to compute the probabilistic response and reliability of engineered structures. Uncertainties in load, material properties, geometry, boundary conditions, and initial conditions can be simulated. The structural analysis methods include non-linear finite-element methods, heat-transfer analysis, polymer/ceramic matrix composite analysis, monolithic (conventional metallic) materials life-prediction methodologies, boundary element methods, and user-written subroutines. Several probabilistic algorithms are available such as the advanced mean value method and the adaptive importance sampling method. NASA/NESSUS 6.2c is structured in a modular format with 15 elements.

  10. EXAFS analysis of cations distribution in structure of Co1-xNixFe2O4 nanoparticles obtained by hydrothermal method in aloe vera extract solution

    Science.gov (United States)

    Wongpratat, Unchista; Maensiri, Santi; Swatsitang, Ekaphan

    2016-09-01

    Effect of cations distribution upon EXAFS analysis on magnetic properties of Co1-xNixFe2O4 (x = 0, 0.25, 0.50, 0.75 and 1.0) nanoparticles prepared by the hydrothermal method in aloe vera extract solution were studied. XRD analysis confirmed a pure phase of cubic spinel ferrite of all samples. Changes in lattice parameter and particle size depended on the Ni content with partial substitution and site distributions of Co2+, Ni2+ ions of different ionic radii at both tetrahedral and octahedral sites in the crystal structure. Particle sizes of samples estimated by TEM images were found to be in the range of 10.87-62.50 nm. The VSM results at room temperature indicated the ferrimagnetic behavior of all samples. Superparamagnetic behavior was observed in NiFe2O4 sample. The coercivity (Hc) and remanance (Mr) values were related to the particle sizes of samples. The saturation magnetization (Ms) was increased by a factor of 1.4 to a value of 57.57 emu/g, whereas the coercivity (Hc) was decreased by a factor of 20 to a value of 63.15 Oe for a sample with x = 0.75. In addition to the cations distribution, the increase of aspect ratio (surface to volume ratio) due to the decrease of particle size could significantly affect the magnetic properties of the materials.

  11. Dealing with Multiple Solutions in Structural Vector Autoregressive Models.

    Science.gov (United States)

    Beltz, Adriene M; Molenaar, Peter C M

    2016-01-01

    Structural vector autoregressive models (VARs) hold great potential for psychological science, particularly for time series data analysis. They capture the magnitude, direction of influence, and temporal (lagged and contemporaneous) nature of relations among variables. Unified structural equation modeling (uSEM) is an optimal structural VAR instantiation, according to large-scale simulation studies, and it is implemented within an SEM framework. However, little is known about the uniqueness of uSEM results. Thus, the goal of this study was to investigate whether multiple solutions result from uSEM analysis and, if so, to demonstrate ways to select an optimal solution. This was accomplished with two simulated data sets, an empirical data set concerning children's dyadic play, and modifications to the group iterative multiple model estimation (GIMME) program, which implements uSEMs with group- and individual-level relations in a data-driven manner. Results revealed multiple solutions when there were large contemporaneous relations among variables. Results also verified several ways to select the correct solution when the complete solution set was generated, such as the use of cross-validation, maximum standardized residuals, and information criteria. This work has immediate and direct implications for the analysis of time series data and for the inferences drawn from those data concerning human behavior.

  12. Morphological and Structural Analysis of Nano-hydroxyapatite (n-hap) Coatings Electrodeposited on Titanium Substrate : Effect of Deposition Solution Concentration

    International Nuclear Information System (INIS)

    Nik Norziehana Che Isa; Norjanah Yury; Yusairie Mohd

    2011-01-01

    Various concentration of deposition solutions containing CaCl 2 and NH 4 H 2 PO 4 (with Ca/P ratio equal to 1.67) were used to study the effect of deposition solution concentration on the surface morphology and structure of Hydroxyapatite (HAp) coatings. Each HAp coating was deposited onto Ti substrate by applying a constant potential of 1.5 V (vs Ag/ AgCl) at 80 degree Celsius. The formation of HAp coatings was confirmed by FTIR and XRD analyses. Various morphologies consisting of HAp nanoparticles were produced from different deposition solutions as observed by SEM. The concentration of deposition solution has significantly affected the morphology of n-HAp coatings. (author)

  13. Crystal Nucleation of Tolbutamide in Solution: Relationship to Solvent, Solute Conformation, and Solution Structure.

    Science.gov (United States)

    Zeglinski, Jacek; Kuhs, Manuel; Khamar, Dikshitkumar; Hegarty, Avril C; Devi, Renuka K; Rasmuson, Åke C

    2018-04-03

    The influence of the solvent in nucleation of tolbutamide, a medium-sized, flexible and polymorphic organic molecule, has been explored by measuring nucleation induction times, estimating solvent-solute interaction enthalpies using molecular modelling and calorimetric data, probing interactions and clustering with spectroscopy, and modelling solvent-dependence of molecular conformation in solution. The nucleation driving force required to reach the same induction time is strongly solvent-dependent, increasing in the order: acetonitrilenucleation difficulty is a function of the strength of solvent-solute interaction, with emphasis on the interaction with specific H-bonding polar sites of importance in the crystal structure. A clear exception from this rule is the most difficult nucleation in toluene despite the weakest solvent-solute interactions. However molecular dynamics modelling predicts that tolbutamide assumes an intramolecularly H-bonded conformation in toluene, substantially different from and more stable than the conformation in the crystal structure, and thus presenting an additional barrier to nucleation. This explains why nucleation in toluene is the most difficult and why the relatively higher propensity for aggregation of tolbutamide molecules in toluene solution, as observed with FTIR spectroscopy, does not translate into easier nucleation. Thus, our combined experimental and molecular modelling study suggests that the solvent can influence on the nucleation not only via differences in the desolvation but also through the influence on molecular conformation. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Choice of rational structural solution for smart innovative suspension structure

    Science.gov (United States)

    Goremikins, V.; Serdjuks, D.; Buka-Vaivade, K.; Pakrastins, L.

    2017-10-01

    Choice of the rational structural solution for smart innovative suspension structure was carried out. The prestressed cable trusses and cross-laminated timber panels were considered as the main load bearing members for the smart innovative suspension structure. The FEM model, which enables to predict behaviours of the structure, was developed in the programme ANSYS v12. Structural solutions that are differed by the lattice configuration of the cable truss and placement of cross-laminated timber panels were considered. The variant of the cable truss with the vertical suspenders and chords joined in the middle of the span was chosen as the best one. It was shown, that placement of cross-laminated timber panels by the bottom chord of the prestressed cable truss enables to decrease materials consumption by 16.7% in comparison with the variant, where the panels are placed by the top chord. It was stated, that the materials consumption decrease by 17.3% in the case, when common work of the prestressed cable trusses and cross-laminated timber panels is taken into account. The cross-laminated timber panels are working in the both directions. Physical model of the structure with the span equal to 2 m was developed for checking of numerically obtained results.

  15. General analytical shakedown solution for structures with kinematic hardening materials

    Science.gov (United States)

    Guo, Baofeng; Zou, Zongyuan; Jin, Miao

    2016-09-01

    The effect of kinematic hardening behavior on the shakedown behaviors of structure has been investigated by performing shakedown analysis for some specific problems. The results obtained only show that the shakedown limit loads of structures with kinematic hardening model are larger than or equal to those with perfectly plastic model of the same initial yield stress. To further investigate the rules governing the different shakedown behaviors of kinematic hardening structures, the extended shakedown theorem for limited kinematic hardening is applied, the shakedown condition is then proposed, and a general analytical solution for the structural shakedown limit load is thus derived. The analytical shakedown limit loads for fully reversed cyclic loading and non-fully reversed cyclic loading are then given based on the general solution. The resulting analytical solution is applied to some specific problems: a hollow specimen subjected to tension and torsion, a flanged pipe subjected to pressure and axial force and a square plate with small central hole subjected to biaxial tension. The results obtained are compared with those in literatures, they are consistent with each other. Based on the resulting general analytical solution, rules governing the general effects of kinematic hardening behavior on the shakedown behavior of structure are clearly.

  16. Influence of container structures and content solutions on dispensing time of ophthalmic solutions

    Directory of Open Access Journals (Sweden)

    Keiji Yoshikawa

    2010-05-01

    Full Text Available Keiji Yoshikawa1, Hiroshi Yamada21Yoshikawa Eye Clinic, Tokyo, Japan; 2Santen Pharmaceutical Co., Ltd., Osaka, JapanPurpose: To investigate the influence of container structures and content solutions on the time of dispensing from eye dropper bottles.Methods: Eye dropper bottle models, solution models (filtrate water/surfactant solution and a dispensing time measuring apparatus were prepared to measure the dispensing time.Results: With filtrate water and pressure thrust load of 0.3 MPa, the dispensing time significantly increased from 1.1 ± 0.5 seconds to 4.6 ± 1.1 seconds depending on the decrease of inner aperture diameters from 0.4 mm to 0.2 mm (P < 0.0001. When using the bottle models with inner aperture diameters of 0.4 mm or larger, the dispensing time became constant. The dispensing time using surfactant solution showed the same tendency as above. When pressure thrust load was large (0.07 MPa, the solution flew out continuously with inner aperture diameters of 0.4 mm or larger and the dispensing time could not be measured. The inner aperture diameter most strongly explained the variation of the dispensing time in both the content solutions in the multiple linear regression analysis (filtrate water: 46%, R2 = 0.462, surfactant solution: 56%, R2 = 0.563.Conclusions: Among content solutions and container structures, the dispensing time was mostly influenced by the diameter of the inner aperture of bottles.Keywords: dispensing time, model eye dropper bottle, model ophthalmic solution, nozzle internal space volume, nozzle inner aperture diameter

  17. Versatile application of indirect Fourier transformation to structure factor analysis: from X-ray diffraction of molecular liquids to small angle scattering of protein solutions.

    Science.gov (United States)

    Fukasawa, Toshiko; Sato, Takaaki

    2011-02-28

    We highlight versatile applicability of a structure-factor indirect Fourier transformation (IFT) technique, hereafter called SQ-IFT. The original IFT aims at the pair distance distribution function, p(r), of colloidal particles from small angle scattering of X-rays (SAXS) and neutrons (SANS), allowing the conversion of the experimental form factor, P(q), into a more intuitive real-space spatial autocorrelation function. Instead, SQ-IFT is an interaction potential model-free approach to the 'effective' or 'experimental' structure factor to yield the pair correlation functions (PCFs), g(r), of colloidal dispersions like globular protein solutions for small-angle scattering data as well as the radial distribution functions (RDFs) of molecular liquids in liquid diffraction (LD) experiments. We show that SQ-IFT yields accurate RDFs of liquid H(2)O and monohydric alcohol reflecting their local intermolecular structures, in which q-weighted structure function, qH(q), conventionally utilized in many LD studies out of necessity of performing direct Fourier transformation, is no longer required. We also show that SQ-IFT applied to theoretically calculated structure factors for uncharged and charged colloidal dispersions almost perfectly reproduces g(r) obtained as a solution of the Ornstein-Zernike (OZ) equation. We further demonstrate the relevance of SQ-IFT in its practical applications, using SANS effective structure factors of lysozyme solutions reported in recent literatures which revealed the equilibrium cluster formation due to coexisting long range electrostatic repulsion and short range attraction between the proteins. Finally, we present SAXS experiments on human serum albumin (HSA) at different ionic strength and protein concentration, in which we discuss the real space picture of spatial distributions of the proteins via the interaction potential model-free route.

  18. LC-MS analysis in the e-beam and gamma radiolysis of metoprolol tartrate in aqueous solution: Structure elucidation and formation mechanism of radiolytic products

    Energy Technology Data Exchange (ETDEWEB)

    Slegers, Catherine [Unite d' Analyse Chimique et Physico-chimique des Medicaments, Universite Catholique de Louvain, CHAM 72.30, Avenue E. Mounier, 72, B-1200, Brussels (Belgium)]. E-mail: catherine.slegers@skynet.be; Maquille, Aubert [Unite d' Analyse Chimique et Physico-chimique des Medicaments, Universite Catholique de Louvain, CHAM 72.30, Avenue E. Mounier, 72, B-1200, Brussels (Belgium); Deridder, Veronique [Unite d' Analyse Chimique et Physico-chimique des Medicaments, Universite Catholique de Louvain, CHAM 72.30, Avenue E. Mounier, 72, B-1200, Brussels (Belgium); Sonveaux, Etienne [Unite de Chimie Pharmaceutique et de Radiopharmacie, Universite Catholique de Louvain, Brussels (Belgium); Habib Jiwan, Jean-Louis [Laboratoire de Spectrometrie de Masse, Universite Catholique de Louvain, Louvain-La-Neuve (Belgium); Tilquin, Bernard [Unite d' Analyse Chimique et Physico-chimique des Medicaments, Universite Catholique de Louvain, CHAM 72.30, Avenue E. Mounier, 72, B-1200, Brussels (Belgium)

    2006-09-15

    E-beam and gamma products from the radiolysis of aqueous solutions of ({+-})-metoprolol tartrate, saturated in nitrogen, are analyzed by HPLC with on-line mass and UV detectors. The structures of 10 radiolytic products common to e-beam and gamma irradiations are elucidated by comparing their fragmentation pattern to that of ({+-})-metoprolol. Two of the radiolytic products are also metabolites. Different routes for the formation of the radiolytic products are proposed.

  19. LC-MS analysis in the e-beam and gamma radiolysis of metoprolol tartrate in aqueous solution: Structure elucidation and formation mechanism of radiolytic products

    International Nuclear Information System (INIS)

    Slegers, Catherine; Maquille, Aubert; Deridder, Veronique; Sonveaux, Etienne; Habib Jiwan, Jean-Louis; Tilquin, Bernard

    2006-01-01

    E-beam and gamma products from the radiolysis of aqueous solutions of (±)-metoprolol tartrate, saturated in nitrogen, are analyzed by HPLC with on-line mass and UV detectors. The structures of 10 radiolytic products common to e-beam and gamma irradiations are elucidated by comparing their fragmentation pattern to that of (±)-metoprolol. Two of the radiolytic products are also metabolites. Different routes for the formation of the radiolytic products are proposed

  20. Organoactinide chemistry: synthesis, structure, and solution dynamics

    International Nuclear Information System (INIS)

    Brennan, J.G.

    1985-12-01

    This thesis considers three aspects of organoactinide chemistry. In chapter one, a bidentate phosphine ligand was used to kinetically stabilize complexes of the type Cp 2 MX 2 . Ligand redistribution processes are present throughout the synthetic work, as has often been observed in uranium cyclopentadienyl chemistry. The effects of covalent M-L bonding on the solution and solid state properties of U(III) coordination complexes are considered. In particular, the nature of the more subtle interaction between the metal and the neutral ligand are examined. Using relative basicity data obtained in solution, and solid state structural data (and supplemented by gas phase photoelectron measurements), it is demonstrated that the more electron rich U(III) centers engage in significant U → L π-donation. Trivalent uranium is shown to be capable of acting either as a one- or two-electron reducing agent toward a wide variety of unsaturated organic and inorganic molecules, generating molecular classes unobtainable via traditional synthetic approaches, as well as offering an alternative synthetic approach to molecules accessible via metathesis reactions. Ligand redistribution processes are again observed, but given the information concerning ligand lability, this reactivity pattern is applied to the synthesis of pure materials inaccessible from redox chemistry. 214 refs., 33 figs., 10 tabs

  1. Heterochiral Knottin Protein: Folding and Solution Structure.

    Science.gov (United States)

    Mong, Surin K; Cochran, Frank V; Yu, Hongtao; Graziano, Zachary; Lin, Yu-Shan; Cochran, Jennifer R; Pentelute, Bradley L

    2017-10-31

    Homochirality is a general feature of biological macromolecules, and Nature includes few examples of heterochiral proteins. Herein, we report on the design, chemical synthesis, and structural characterization of heterochiral proteins possessing loops of amino acids of chirality opposite to that of the rest of a protein scaffold. Using the protein Ecballium elaterium trypsin inhibitor II, we discover that selective β-alanine substitution favors the efficient folding of our heterochiral constructs. Solution nuclear magnetic resonance spectroscopy of one such heterochiral protein reveals a homogeneous global fold. Additionally, steered molecular dynamics simulation indicate β-alanine reduces the free energy required to fold the protein. We also find these heterochiral proteins to be more resistant to proteolysis than homochiral l-proteins. This work informs the design of heterochiral protein architectures containing stretches of both d- and l-amino acids.

  2. An autonomous structural health monitoring solution

    Science.gov (United States)

    Featherston, Carol A.; Holford, Karen M.; Pullin, Rhys; Lees, Jonathan; Eaton, Mark; Pearson, Matthew

    2013-05-01

    Combining advanced sensor technologies, with optimised data acquisition and diagnostic and prognostic capability, structural health monitoring (SHM) systems provide real-time assessment of the integrity of bridges, buildings, aircraft, wind turbines, oil pipelines and ships, leading to improved safety and reliability and reduced inspection and maintenance costs. The implementation of power harvesting, using energy scavenged from ambient sources such as thermal gradients and sources of vibration in conjunction with wireless transmission enables truly autonomous systems, reducing the need for batteries and associated maintenance in often inaccessible locations, alongside bulky and expensive wiring looms. The design and implementation of such a system however presents numerous challenges. A suitable energy source or multiple sources capable of meeting the power requirements of the system, over the entire monitoring period, in a location close to the sensor must be identified. Efficient power management techniques must be used to condition the power and deliver it, as required, to enable appropriate measurements to be taken. Energy storage may be necessary, to match a continuously changing supply and demand for a range of different monitoring states including sleep, record and transmit. An appropriate monitoring technique, capable of detecting, locating and characterising damage and delivering reliable information, whilst minimising power consumption, must be selected. Finally a wireless protocol capable of transmitting the levels of information generated at the rate needed in the required operating environment must be chosen. This paper considers solutions to some of these challenges, and in particular examines SHM in the context of the aircraft environment.

  3. Interaction between the C-terminal region of human myelin basic protein and calmodulin: analysis of complex formation and solution structure

    Directory of Open Access Journals (Sweden)

    Hayashi Nobuhiro

    2008-02-01

    Full Text Available Abstract Background The myelin sheath is a multilamellar membrane structure wrapped around the axon, enabling the saltatory conduction of nerve impulses in vertebrates. Myelin basic protein, one of the most abundant myelin-specific proteins, is an intrinsically disordered protein that has been shown to bind calmodulin. In this study, we focus on a 19-mer synthetic peptide from the predicted calmodulin-binding segment near the C-terminus of human myelin basic protein. Results The interaction of native human myelin basic protein with calmodulin was confirmed by affinity chromatography. The binding of the myelin basic protein peptide to calmodulin was tested with isothermal titration calorimetry (ITC in different temperatures, and Kd was observed to be in the low μM range, as previously observed for full-length myelin basic protein. Surface plasmon resonance showed that the peptide bound to calmodulin, and binding was accompanied by a conformational change; furthermore, gel filtration chromatography indicated a decrease in the hydrodynamic radius of calmodulin in the presence of the peptide. NMR spectroscopy was used to map the binding area to reside mainly within the hydrophobic pocket of the C-terminal lobe of calmodulin. The solution structure obtained by small-angle X-ray scattering indicates binding of the myelin basic protein peptide into the interlobal groove of calmodulin, while calmodulin remains in an extended conformation. Conclusion Taken together, our results give a detailed structural insight into the interaction of calmodulin with a C-terminal segment of a major myelin protein, the myelin basic protein. The used 19-mer peptide interacts mainly with the C-terminal lobe of calmodulin, and a conformational change accompanies binding, suggesting a novel mode of calmodulin-target protein interaction. Calmodulin does not collapse and wrap around the peptide tightly; instead, it remains in an extended conformation in the solution structure

  4. STRUCTURAL SOLUTIONS AND SPECIAL FEATURES OF THE THERMAL PROTECTION ANALYSIS OF EXTERIOR WALLS OF BUILDINGS MADE OF AUTOCLAVED GAS-CONCRETE BLOCKS

    Directory of Open Access Journals (Sweden)

    Bedov Anatolij Ivanovich

    2012-10-01

    Full Text Available Relevant structural solutions, physical and mechanical characteristics, coefficients of thermal conductivity for exterior masonry walls made of autoclaved gas-concrete blocks are provided in the article. If a single-layer wall is under consideration, an autoclaved gas-concrete block is capable of performing the two principal functions of a shell structure, including the function of thermal protection and the bearing function. The functions are performed simultaneously. Therefore, the application of the above masonry material means the design development and erection of exterior walls of residential buildings noteworthy for their thermal efficiency. In the event of frameless structures, the height of the residential building in question may be up to 5 stories, while the use of a monolithic or a ready-made frame makes it possible to build high-rise buildings, and the number of stories is not limited in this case. If the average block density is equal to 400…500 kilograms per cubic meter, the designed wall thickness is to be equal to 400 mm. Its thermal resistance may be lower than the one set in the event of the per-element design of the thermal protection (Rreq = 3.41 м2 C/Watt, in Ufa, although it will meet the requirements of the applicable regulations if per-unit power consumption rate is considered.

  5. Probabilistic Structural Analysis Theory Development

    Science.gov (United States)

    Burnside, O. H.

    1985-01-01

    The objective of the Probabilistic Structural Analysis Methods (PSAM) project is to develop analysis techniques and computer programs for predicting the probabilistic response of critical structural components for current and future space propulsion systems. This technology will play a central role in establishing system performance and durability. The first year's technical activity is concentrating on probabilistic finite element formulation strategy and code development. Work is also in progress to survey critical materials and space shuttle mian engine components. The probabilistic finite element computer program NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) is being developed. The final probabilistic code will have, in the general case, the capability of performing nonlinear dynamic of stochastic structures. It is the goal of the approximate methods effort to increase problem solving efficiency relative to finite element methods by using energy methods to generate trial solutions which satisfy the structural boundary conditions. These approximate methods will be less computer intensive relative to the finite element approach.

  6. Dynamic analysis of embedded structures

    International Nuclear Information System (INIS)

    Kausel, E.; Whitman, R.V.; Morray, J.P.

    1977-01-01

    The paper presents simplified rules to account for embeddment and soil layering in the soil-structure interaction problem, to be used in dynamic analysis. The relationship between the spring method, and a direct solution (in which both soil and structure are modeled with finite elements and linear members) is first presented. It is shown that for consistency of the results with the two solution methods the spring method should be performed in the following three steps: 1. Determination of the motion of the massless foundation (having the same shape as the actual one) when subjected to the same input motion as the direct solution. 2. Determination of the frequency dependent subgrade stiffness for the relevant degrees of freedom. 3. Computations of the response of the real structure supported on frequency dependent soil springs and subjected at the base of these springs to the motion computed in step 1. The first two steps require, in general, finite element methods, which would make the procedure not attractive. It is shown in the paper, however, that excellent approximations can be obtained, on the basis of 1-dimensional wave propagation theory for the solution of step 1, and correction factors modifying for embeddment the corresponding springs of a surface footing on a layered stratum, for the solution of step 2. (Auth.)

  7. Structuring of polymer solutions upon solvent evaporation

    NARCIS (Netherlands)

    Schaefer, C.; van der Schoot, P.|info:eu-repo/dai/nl/102140618; Michels, J. J.

    2015-01-01

    The morphology of solution-cast, phase-separated polymers becomes finer with increasing solvent evaporation rate. We address this observation theoretically for a model polymer where demixing is induced by steady solvent evaporation. In contrast to what is the case for a classical, thermal quench

  8. A study on the structure of thorium salt solutions

    International Nuclear Information System (INIS)

    Magini, M.; Cabrini, A.; Di Bartolomeo, A.

    1975-01-01

    The structure of highly hydrolyzed thorium salt solutions has been investigated by large and small angle X-ray scattering techniques. The diffraction data obtained with large angle measurements show the presence in solution of microcrystalline particles with the thorium oxide structure. Particles larger than those were discovered by small angle measurements. A possible shape of these colloidal particles has been discussed

  9. Structure of water and the thermodynamics of aqueous solutions

    Energy Technology Data Exchange (ETDEWEB)

    Nemethy, G.

    1970-10-26

    This report represents the summary of a series of lectures held at the Istituto Superiore di Sanita, Laboratori di Fisica, from 18 September to 26 October 1970. The topics discussed were: Intermolecular forces, the individual water molecule and the hydrogen bond, the structures of the solid phases of water, experimental information on the strucuture of liquid water, theoretical models of water structure, experimental properties and theoretical models of aqueous solutions of nonpolar solutes, polar solutes, and electrolytes, the conformational stability of biological macromolecules.

  10. Analytic structure of solutions to multiconfiguration equations

    Energy Technology Data Exchange (ETDEWEB)

    Fournais, Soeren [Department of Mathematical Sciences, University of Aarhus, Ny Munkegade, Building 1530, DK-8000 Arhus C (Denmark); Hoffmann-Ostenhof, Maria [Fakultaet fuer Mathematik, Universitaet Wien, Nordbergstrasse 15, A-1090 Vienna (Austria); Hoffmann-Ostenhof, Thomas [Institut fuer Theoretische Chemie, Waehringerstrasse 17, Universitaet Wien, A-1090 Vienna (Austria); Soerensen, Thomas Oestergaard [Department of Mathematics, Imperial College London, Huxley Building, 180 Queen' s Gate, London SW7 2AZ (United Kingdom)], E-mail: fournais@imf.au.dk, E-mail: Maria.Hoffmann-Ostenhof@univie.ac.at, E-mail: thoffman@esi.ac.at, E-mail: t.sorensen@imperial.ac.uk

    2009-08-07

    We study the regularity at the positions of the (fixed) nuclei of solutions to (non-relativistic) multiconfiguration equations (including Hartree-Fock) of Coulomb systems. We prove the following: let {l_brace}{psi}{sub 1}, ..., {psi}{sub M}{r_brace} be any solution to the rank-M multiconfiguration equations for a molecule with L fixed nuclei at R{sub 1},...,R{sub L} element of R{sup 3}. Then, for any j in {l_brace}1, ..., M{r_brace}, k in {l_brace}1, ..., L{r_brace}, there exists a neighborhood U{sub j,k} subset or equal R{sup 3} of R{sub k}, and functions {psi}{sup (1)}{sub j,k}, {psi}{sup (2)}{sub j,k}, real analytic in U{sub j,k}, such that {phi}{sub j}(x)={phi}{sub j,k}{sup (1)}(x)+|x-R{sub k}|{phi}{sub j,k}{sup (2)}(x), x element of U{sub j,k}. A similar result holds for the corresponding electron density. The proof uses the Kustaanheimo-Stiefel transformation, as applied in [9] to the study of the eigenfunctions of the Schroedinger operator of atoms and molecules near two-particle coalescence points.

  11. Solution structure of the luzopeptin-DNA complex

    International Nuclear Information System (INIS)

    Zhang, Xiaolu; Patel, D.J.

    1991-01-01

    The luzopeptin-d(C-A-T-G) complex (1 drug/duplex) has been generated in aqueous solution and its structure characterized by a combined application of two-dimensional NMR experiments and molecular dynamics calculations. Once equivalent of luzopeptin binds to the self-complementary tetranucleotide duplex with the 2-fold symmetry of the antitumor agent and the DNA oligomer retained on complex formation. The authors have assigned the exchangeable and nonexchangeable proton resonances of luzopeptin and the d(C-A-T-G) duplex in the complex and identified the intermolecular proton-proton NOEs that define the alignment of the antitumor agent at its binding site in duplex DNA. The analysis was greatly aided by a large number of intermolecular NOEs involving exchangeable protons on both the luzopeptin and the DNA in the complex. The formation of cis peptide bonds for luzopeptin in the complex results in an increased separation of the long sides of the rectangular cyclic depsipeptide backbone and reorients in the glycine amide proton so that it can form an intermolecular hydrogen bond with the 2-carbonyl of T3 in the complex. This observation explains, in part, the requirement for Watson-Crick A·T pairs to be sandwiched between the quinolines at the bisintercalation site in the luzopeptin-DNA complex. The NMR studies on the luzopeptin-d(C-A-T-G) complex unequivocally establish that antitumor agents can undergo conformational transitions on complex formation with DNA, and it is the conformation of the drug in the complex that should serve as the starting point for drug design studies. The above structural details on the solution structure of the luzopeptin-DNA complex also explain the sequence selectivity of luzopeptin for bisintercalation at d(C-A)·d(T-G) steps in the d(C-A-T-G) duplex in solution

  12. Solution structure of the human signaling protein RACK1

    Directory of Open Access Journals (Sweden)

    Papa Priscila F

    2010-06-01

    Full Text Available Abstract Background The adaptor protein RACK1 (receptor of activated kinase 1 was originally identified as an anchoring protein for protein kinase C. RACK1 is a 36 kDa protein, and is composed of seven WD repeats which mediate its protein-protein interactions. RACK1 is ubiquitously expressed and has been implicated in diverse cellular processes involving: protein translation regulation, neuropathological processes, cellular stress, and tissue development. Results In this study we performed a biophysical analysis of human RACK1 with the aim of obtaining low resolution structural information. Small angle X-ray scattering (SAXS experiments demonstrated that human RACK1 is globular and monomeric in solution and its low resolution structure is strikingly similar to that of an homology model previously calculated by us and to the crystallographic structure of RACK1 isoform A from Arabidopsis thaliana. Both sedimentation velocity and sedimentation equilibrium analytical ultracentrifugation techniques showed that RACK1 is predominantly a monomer of around 37 kDa in solution, but also presents small amounts of oligomeric species. Moreover, hydrodynamic data suggested that RACK1 has a slightly asymmetric shape. The interaction of RACK1 and Ki-1/57 was tested by sedimentation equilibrium. The results suggested that the association between RACK1 and Ki-1/57(122-413 follows a stoichiometry of 1:1. The binding constant (KB observed for RACK1-Ki-1/57(122-413 interaction was of around (1.5 ± 0.2 × 106 M-1 and resulted in a dissociation constant (KD of (0.7 ± 0.1 × 10-6 M. Moreover, the fluorescence data also suggests that the interaction may occur in a cooperative fashion. Conclusion Our SAXS and analytical ultracentrifugation experiments indicated that RACK1 is predominantly a monomer in solution. RACK1 and Ki-1/57(122-413 interact strongly under the tested conditions.

  13. Equilibrium and nonequilibrium solvation and solute electronic structure

    International Nuclear Information System (INIS)

    Kim, H.J.; Hynes, J.T.

    1990-01-01

    When a molecular solute is immersed in a polar and polarizable solvent, the electronic wave function of the solute system is altered compared to its vacuum value; the solute electronic structure is thus solvent-dependent. Further, the wave function will be altered depending upon whether the polarization of the solvent is or is not in equilibrium with the solute charge distribution. More precisely, while the solvent electronic polarization should be in equilibrium with the solute electronic wave function, the much more sluggish solvent orientational polarization need not be. We call this last situation non-equilibrium solvation. We outline a nonlinear Schroedinger equation approach to these issues

  14. Structures and their analysis

    CERN Document Server

    Fuchs, Maurice Bernard

    2016-01-01

    Addressing structures, this book presents a classic discipline in a modern setting by combining illustrated examples with insights into the solutions. It is the fruit of the author’s many years of teaching the subject and of just as many years of research into the design of optimal structures. Although intended for an advanced level of instruction it has an undergraduate course at its core. Further, the book was written with the advantage of having massive computer power in the background, an aspect which changes the entire approach to many engineering disciplines and in particular to structures. This paradigm shift has dislodged the force (flexibility) method from its former prominence and paved the way for the displacement (stiffness) method, despite the multitude of linear equations it spawns. In this book, however, both methods are taught: the force method offers a perfect vehicle for understanding structural behavior, bearing in mind that it is the displacement method which does the heavy number crunch...

  15. The WITCH Model. Structure, Baseline, Solutions.

    Energy Technology Data Exchange (ETDEWEB)

    Bosetti, V.; Massetti, E.; Tavoni, M.

    2007-07-01

    WITCH - World Induced Technical Change Hybrid - is a regionally disaggregated hard link hybrid global model with a neoclassical optimal growth structure (top down) and an energy input detail (bottom up). The model endogenously accounts for technological change, both through learning curves affecting prices of new vintages of capital and through R and D investments. The model features the main economic and environmental policies in each world region as the outcome of a dynamic game. WITCH belongs to the class of Integrated Assessment Models as it possesses a climate module that feeds climate changes back into the economy. In this paper we provide a thorough discussion of the model structure and baseline projections. We report detailed information on the evolution of energy demand, technology and CO2 emissions. Finally, we explicitly quantifiy the role of free riding in determining the emissions scenarios. (auth)

  16. Structural analysis of syndiotactic polystyrene

    Energy Technology Data Exchange (ETDEWEB)

    Mitani, Masahiro

    1988-09-01

    Since the stereostructure of a high-molecular compound includes three types of isotactic, atactic and sydiotactic structures, a high-molecular compound with excellent properties can be produced by controlling the stereogularity of the compound with the identical composition. The stereoregularity of a stereogular polystyrene, or syndiotactic polystyrene (SPS), which had been successfully synthesized recently was quantitatively determined and the open chain structure by polymerization was investigated by nuclear magnetic resonance spectroscopy. Two SPSs were synthesized from cis-beta-d/sub/1-styrene and trans-beta-d/sub/1-styrene with alpha, beta, beta-d/sub/3-styrene. The results of spectral analysis of these two SPSs indicate that the former is of trans-conformation and the latter is of gauche conformation and that accordingly the open chain structure by polymerization of SPS is of cis-open chain and SPS has a planar zigzag structure even in the solution. (5 figs, 9 refs)

  17. Analysis of cadmium in high alpha solutions

    International Nuclear Information System (INIS)

    Gray, L.W.; Overman, L.A.; Hodgens, H.F.

    1977-07-01

    Cadmium nitrate is occasionally used as a neutron poison for convenience in the separation of uranium, neptunium, and plutonium. As the classical methods of analysis for cadmium are very time-consuming, a method to isolate it in solution using solvent extraction of uranium, neptunium, and plutonium with TBP in an n-paraffin hydrocarbon was investigated. After removal of the radionuclides, the cadmium is determined by atomic absorption spectroscopy. Precision of the method at the 95 percent confidence level is +-2.4 percent. Alpha content of the solutions was typically reduced from 1-10 x 10 11 dis/(min ml) 238 Pu to 1-15 x 10 4 dis/(min ml). Analysis time was typically reduced from approximately 24 hours per sample to less than 1 hour

  18. 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

  19. Restoration solution of increased vibrations of the fan plant's support structure

    Directory of Open Access Journals (Sweden)

    Varju Đerđ

    2016-01-01

    Full Text Available This paper presents a restoration solution of increased vibration of the fan plant's support structure. Based on vibrodiagnostic tests and dynamic analysis, a technical solution of the problem is given with additional steel bracing. There is particular emphasis on the diagnosis and forming of a dynamic model.

  20. Hydrogen/deuterium substitution methods: understanding water structure in solution

    International Nuclear Information System (INIS)

    Soper, A.K.

    1993-01-01

    The hydrogen/deuterium substitution method has been used for different applications, such as the short range order between water molecules in a number of different environments (aqueous solutions of organic molecules), or to study the partial structure factors of water at high pressure and temperature. The absolute accuracy that can be obtained remains uncertain, but important qualitative information can be obtained on the local organization of water in aqueous solution. Some recent results with pure water, methanol and dimethyl sulphoxide (DMSO) solutions are presented. It is shown that the short range water structure is not greatly affected by most solutes except at high concentrations and when the solute species has its own distinctive interaction with water (such as a dissolved small ion). 3 figs., 14 refs

  1. Robust, high-throughput solution structural analyses by small angle X-ray scattering (SAXS)

    Energy Technology Data Exchange (ETDEWEB)

    Hura, Greg L.; Menon, Angeli L.; Hammel, Michal; Rambo, Robert P.; Poole II, Farris L.; Tsutakawa, Susan E.; Jenney Jr, Francis E.; Classen, Scott; Frankel, Kenneth A.; Hopkins, Robert C.; Yang, Sungjae; Scott, Joseph W.; Dillard, Bret D.; Adams, Michael W. W.; Tainer, John A.

    2009-07-20

    We present an efficient pipeline enabling high-throughput analysis of protein structure in solution with small angle X-ray scattering (SAXS). Our SAXS pipeline combines automated sample handling of microliter volumes, temperature and anaerobic control, rapid data collection and data analysis, and couples structural analysis with automated archiving. We subjected 50 representative proteins, mostly from Pyrococcus furiosus, to this pipeline and found that 30 were multimeric structures in solution. SAXS analysis allowed us to distinguish aggregated and unfolded proteins, define global structural parameters and oligomeric states for most samples, identify shapes and similar structures for 25 unknown structures, and determine envelopes for 41 proteins. We believe that high-throughput SAXS is an enabling technology that may change the way that structural genomics research is done.

  2. ANOVA-HDMR structure of the higher order nodal diffusion solution

    International Nuclear Information System (INIS)

    Bokov, P. M.; Prinsloo, R. H.; Tomasevic, D. I.

    2013-01-01

    Nodal diffusion methods still represent a standard in global reactor calculations, but employ some ad-hoc approximations (such as the quadratic leakage approximation) which limit their accuracy in cases where reference quality solutions are sought. In this work we solve the nodal diffusion equations utilizing the so-called higher-order nodal methods to generate reference quality solutions and to decompose the obtained solutions via a technique known as High Dimensional Model Representation (HDMR). This representation and associated decomposition of the solution provides a new formulation of the transverse leakage term. The HDMR structure is investigated via the technique of Analysis of Variance (ANOVA), which indicates why the existing class of transversely-integrated nodal methods prove to be so successful. Furthermore, the analysis leads to a potential solution method for generating reference quality solutions at a much reduced calculational cost, by applying the ANOVA technique to the full higher order solution. (authors)

  3. Solution structure of LC4 transmembrane segment of CCR5.

    Directory of Open Access Journals (Sweden)

    Kazuhide Miyamoto

    Full Text Available CC-chemokine receptor 5 (CCR5 is a specific co-receptor allowing the entry of human immunodeficiency virus type 1 (HIV-1. The LC4 region in CCR5 is required for HIV-1 entry into the cells. In this study, the solution structure of LC4 in SDS micelles was elucidated by using standard 1H two-dimensional NMR spectroscopy, circular dichroism, and fluorescence quenching. The LC4 structure adopts two helical structures, whereas the C-terminal part remains unstructured. The positions in which LC4 binds to the HIV-1 inhibitory peptide LC5 were determined by docking calculations in addition to NMR data. The poses showed the importance of the hydrophobic interface of the assembled structures. The solution structure of LC4 elucidated in the present work provides a structural basis for further studies on the HIV-1 inhibitory function of the LC4 region.

  4. Solution structure of LC4 transmembrane segment of CCR5.

    Science.gov (United States)

    Miyamoto, Kazuhide; Togiya, Kayo

    2011-01-01

    CC-chemokine receptor 5 (CCR5) is a specific co-receptor allowing the entry of human immunodeficiency virus type 1 (HIV-1). The LC4 region in CCR5 is required for HIV-1 entry into the cells. In this study, the solution structure of LC4 in SDS micelles was elucidated by using standard 1H two-dimensional NMR spectroscopy, circular dichroism, and fluorescence quenching. The LC4 structure adopts two helical structures, whereas the C-terminal part remains unstructured. The positions in which LC4 binds to the HIV-1 inhibitory peptide LC5 were determined by docking calculations in addition to NMR data. The poses showed the importance of the hydrophobic interface of the assembled structures. The solution structure of LC4 elucidated in the present work provides a structural basis for further studies on the HIV-1 inhibitory function of the LC4 region.

  5. Eulerian fluid-structure analysis of BWR

    International Nuclear Information System (INIS)

    McMaster, W.H.

    1979-05-01

    A fluid-structure-interaction algorithm is developed for the analysis of the dynamic response of a BWR pressure-suppression pool and containment structure. The method is incorporated into a two-dimensional semi-implicit Eulerian hydrodynamics code, PELE-IC, for the solution of incompressible flow coupled to flexible structures. The fluid, structure, and coupling algorithms have been verified by calculation of solved problems from the literature and by comparison with air and steam blowdown experiments

  6. Effect of monohydric alcohols on structural properties of macromolecular solutions

    International Nuclear Information System (INIS)

    Giordano, R.; Wanderlingh, F.; Cordone, L.; Cupane, A.

    1983-01-01

    A report on the effects of monohydric alcohols on the thixotropic properties of a 1% (by weight) BSA solution is given. The presence of alcohols in the solution medium, even in a very small amount, weakens the structure responsible for the thixotropic properties: this effect increases with increasing alcohol concentration and alkyl group size. Indirect evidence relating the observed effects to the alteration, in the presence of alcohol, of protein-solvent hydrophobic interactions is also presented

  7. Three-dimensional structural analysis of the group B polysaccharide of Neisseria meningitidis 6275 by two-dimensional NMR: The polysaccharide is suggested to exist in helical conformations in solution

    Energy Technology Data Exchange (ETDEWEB)

    Yamasaki, Ryohei; Bacon, B. (Univ. of California, San Francisco (USA) Veterans Administration Medical Center, San Francisco, CA (USA))

    1991-01-22

    The solution conformations of the group B polysaccharide of Neisseria meningitidis were analyzed by DQF-COSY and pure absorption 2D NOE NMR with three mixing times. The pyranose ring of the sialic acid residue was found to be in the {sup 2}C{sub 5} conformation. The DQF-COSY analysis indicated that the orientations of H6 and H7 and of H7 and H8 are both gauche. In order to overcome the difficulties in analyzing the NOE data due to the two sets of proton overlaps, molecular modeling of {alpha}-2,8-linked sialic acid oligomers was carried out to investigate possible conformers, and theoretical NOE calculations were performed by using CORMA (complete relaxation matrix analysis). The analysis suggests that the polysaccharide adopts helical structures for which the {phi} (defined by O6-C2-O8-C8) and {psi} (C2-O8-C8-C7) angles are in the following ranges: {phi}-60 to 0{degree}, {psi} 115-175{degree} or {phi} 90-120{degree}, {psi}55-175{degree}. The weak affinity of anti-B antibodies for smaller {alpha}-2,8-linked oligosaccharides may be due to the fact that such oligomers are more flexible and may not form an ordered structure as the poly(sialic acid) does.

  8. Purification and Characterization of Recombinant N-Terminally Pyroglutamate-Modified Amyloid-β Variants and Structural Analysis by Solution NMR Spectroscopy.

    Directory of Open Access Journals (Sweden)

    Christina Dammers

    Full Text Available Alzheimer's disease (AD is the leading cause of dementia in the elderly and is characterized by memory loss and cognitive decline. Pathological hallmark of AD brains are intracellular neurofibrillary tangles and extracellular amyloid plaques. The major component of these plaques is the highly heterogeneous amyloid-β (Aβ peptide, varying in length and modification. In recent years pyroglutamate-modified amyloid-β (pEAβ peptides have increasingly moved into the focus since they have been described to be the predominant species of all N-terminally truncated Aβ. Compared to unmodified Aβ, pEAβ is known to show increased hydrophobicity, higher toxicity, faster aggregation and β-sheet stabilization and is more resistant to degradation. Nuclear magnetic resonance (NMR spectroscopy is a particularly powerful method to investigate the conformations of pEAβ isoforms in solution and to study peptide/ligand interactions for drug development. However, biophysical characterization of pEAβ and comparison to its non-modified variant has so far been seriously hampered by the lack of highly pure recombinant and isotope-enriched protein. Here we present, to our knowledge, for the first time a reproducible protocol for the production of pEAβ from a recombinant precursor expressed in E. coli in natural isotope abundance as well as in uniformly [U-15N]- or [U-13C, 15N]-labeled form, with yields of up to 15 mg/l E. coli culture broth. The chemical state of the purified protein was evaluated by RP-HPLC and formation of pyroglutamate was verified by mass spectroscopy. The recombinant pyroglutamate-modified Aβ peptides showed characteristic sigmoidal aggregation kinetics as monitored by thioflavin-T assays. The quality and quantity of produced pEAβ40 and pEAβ42 allowed us to perform heteronuclear multidimensional NMR spectroscopy in solution and to sequence-specifically assign the backbone resonances under near-physiological conditions. Our results suggest

  9. Structural analysis for Diagnosis

    DEFF Research Database (Denmark)

    Izadi-Zamanabadi, Roozbeh; Blanke, M.

    2001-01-01

    Aiming at design of algorithms for fault diagnosis, structural analysis of systems offers concise yet easy overall analysis. Graph-based matching, which is the essential technique to obtain redundant information for diagnosis, is re-considered in this paper. Matching is re-formulated as a problem...... of relating faults to known parameters and measurements of a system. Using explicit fault modelling, minimal over-determined subsystems are shown to provide necessary redundancy relations from the matching. Details of the method are presented and a realistic example used to clearly describe individual steps...

  10. Structural analysis for diagnosis

    DEFF Research Database (Denmark)

    Izadi-Zamanabadi, Roozbeh; Blanke, M.

    2002-01-01

    Aiming at design of algorithms for fault diagnosis, structural analysis of systems offers concise yet easy overall analysis. Graph-based matching, which is the essential tech-nique to obtain redundant information for diagnosis, is reconsidered in this paper. Matching is reformulated as a problem...... of relating faults to known parameters and measurements of a system. Using explicit fault modelling, minimal overdetermined subsystems are shown to provide necessary redundancy relations from the matching. Details of the method are presented and a realistic example used to clearly describe individual steps....

  11. Structural analysis of DAEs

    DEFF Research Database (Denmark)

    Poulsen, Mikael Zebbelin

    2002-01-01

    , by the implementation of the Simpy tool box. This is an object oriented system implemented in the Python language. It can be used for analysis of DAEs, ODEs and non-linear equation and uses e.g. symbolic representations of expressions and equations. The presentations of theory and algorithms for structural index......Differential algebraic equations (DAEs) constitute a fundamental model class for many modelling purposes in engineering and other sciences, especially for dynamical simulation of component based systems. This thesis describes a practical methodology and approach for analysing general DAE...... analysis of DAE is original in the sense that it is based on a new matrix representation of the structural information of a general DAE system instead of a graph oriented representation. Also the presentation of the theory is found to be more complete compared to other presentations, since it e.g. proves...

  12. Solution structure of leptospiral LigA4 Big domain

    Energy Technology Data Exchange (ETDEWEB)

    Mei, Song; Zhang, Jiahai [Hefei National Laboratory for Physical Sciences at Microscale, School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Zhang, Xuecheng [School of Life Sciences, Anhui University, Hefei, Anhui 230039 (China); Tu, Xiaoming, E-mail: xmtu@ustc.edu.cn [Hefei National Laboratory for Physical Sciences at Microscale, School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2015-11-13

    Pathogenic Leptospiraspecies express immunoglobulin-like proteins which serve as adhesins to bind to the extracellular matrices of host cells. Leptospiral immunoglobulin-like protein A (LigA), a surface exposed protein containing tandem repeats of bacterial immunoglobulin-like (Big) domains, has been proved to be involved in the interaction of pathogenic Leptospira with mammalian host. In this study, the solution structure of the fourth Big domain of LigA (LigA4 Big domain) from Leptospira interrogans was solved by nuclear magnetic resonance (NMR). The structure of LigA4 Big domain displays a similar bacterial immunoglobulin-like fold compared with other Big domains, implying some common structural aspects of Big domain family. On the other hand, it displays some structural characteristics significantly different from classic Ig-like domain. Furthermore, Stains-all assay and NMR chemical shift perturbation revealed the Ca{sup 2+} binding property of LigA4 Big domain. - Highlights: • Determining the solution structure of a bacterial immunoglobulin-like domain from a surface protein of Leptospira. • The solution structure shows some structural characteristics significantly different from the classic Ig-like domains. • A potential Ca{sup 2+}-binding site was identified by strains-all and NMR chemical shift perturbation.

  13. Solution structure of leptospiral LigA4 Big domain

    International Nuclear Information System (INIS)

    Mei, Song; Zhang, Jiahai; Zhang, Xuecheng; Tu, Xiaoming

    2015-01-01

    Pathogenic Leptospiraspecies express immunoglobulin-like proteins which serve as adhesins to bind to the extracellular matrices of host cells. Leptospiral immunoglobulin-like protein A (LigA), a surface exposed protein containing tandem repeats of bacterial immunoglobulin-like (Big) domains, has been proved to be involved in the interaction of pathogenic Leptospira with mammalian host. In this study, the solution structure of the fourth Big domain of LigA (LigA4 Big domain) from Leptospira interrogans was solved by nuclear magnetic resonance (NMR). The structure of LigA4 Big domain displays a similar bacterial immunoglobulin-like fold compared with other Big domains, implying some common structural aspects of Big domain family. On the other hand, it displays some structural characteristics significantly different from classic Ig-like domain. Furthermore, Stains-all assay and NMR chemical shift perturbation revealed the Ca"2"+ binding property of LigA4 Big domain. - Highlights: • Determining the solution structure of a bacterial immunoglobulin-like domain from a surface protein of Leptospira. • The solution structure shows some structural characteristics significantly different from the classic Ig-like domains. • A potential Ca"2"+-binding site was identified by strains-all and NMR chemical shift perturbation.

  14. Challenges for Blog Analysis and Possible Solutions

    Science.gov (United States)

    Nguyen-Ngoc, Anh Vu; Law, Effie Lai-Chong

    Blogs are increasingly used as an educational tool because of their ease of use for web-based publishing, enabling users to share their thoughts that invite intellectual and social discourses. Blogs are becoming a significant component of many web-based learning environments. However, there are 2 major challenges in applying blogs in web-based learning: (i) browsing/searching blog archives are technically not well supported in a learning environment in which several blogs are used by both facilitators and students; (ii) there is lack of a theoretically sound and usable blog analysis scheme to analyse blog content in order to support the evaluation of collaborative learning activities in web-based courses. In this paper, we describe some possible solutions for these challenges based on our research on web-based collaborative learning settings. Our experience of applying blogs in a web-based cross-cultural collaborative learning course is also reported.

  15. Stealth carriers for low-resolution structure determination of membrane proteins in solution

    DEFF Research Database (Denmark)

    Maric, Selma; Skar-Gislinge, Nicholas; Midtgaard, Søren

    2014-01-01

    techniques for fast and reliable structural analysis. The difficulty with this approach is that the carrier discs contribute to the measured scattering intensity in a highly nontrivial fashion, making subsequent data analysis challenging. Here, an elegant solution to circumvent the intrinsic complexity...

  16. Structure and high-piezoelectricity in lead oxide solid solutions

    NARCIS (Netherlands)

    Noheda, B.

    2002-01-01

    A review of the recent advances in the understanding of piezoelectricity in lead oxide solid solutions is presented, giving special attention to the structural aspects. It has now become clear that the very high electromechanical response in these materials is directly related to the existence of

  17. 3D structure of individual nanocrystals in solution by electron microscopy

    Science.gov (United States)

    Park, Jungwon; Elmlund, Hans; Ercius, Peter; Yuk, Jong Min; Limmer, David T.; Chen, Qian; Kim, Kwanpyo; Han, Sang Hoon; Weitz, David A.; Zettl, A.; Alivisatos, A. Paul

    2015-07-01

    Knowledge about the synthesis, growth mechanisms, and physical properties of colloidal nanoparticles has been limited by technical impediments. We introduce a method for determining three-dimensional (3D) structures of individual nanoparticles in solution. We combine a graphene liquid cell, high-resolution transmission electron microscopy, a direct electron detector, and an algorithm for single-particle 3D reconstruction originally developed for analysis of biological molecules. This method yielded two 3D structures of individual platinum nanocrystals at near-atomic resolution. Because our method derives the 3D structure from images of individual nanoparticles rotating freely in solution, it enables the analysis of heterogeneous populations of potentially unordered nanoparticles that are synthesized in solution, thereby providing a means to understand the structure and stability of defects at the nanoscale.

  18. Nanoparticle imaging. 3D structure of individual nanocrystals in solution by electron microscopy.

    Science.gov (United States)

    Park, Jungwon; Elmlund, Hans; Ercius, Peter; Yuk, Jong Min; Limmer, David T; Chen, Qian; Kim, Kwanpyo; Han, Sang Hoon; Weitz, David A; Zettl, A; Alivisatos, A Paul

    2015-07-17

    Knowledge about the synthesis, growth mechanisms, and physical properties of colloidal nanoparticles has been limited by technical impediments. We introduce a method for determining three-dimensional (3D) structures of individual nanoparticles in solution. We combine a graphene liquid cell, high-resolution transmission electron microscopy, a direct electron detector, and an algorithm for single-particle 3D reconstruction originally developed for analysis of biological molecules. This method yielded two 3D structures of individual platinum nanocrystals at near-atomic resolution. Because our method derives the 3D structure from images of individual nanoparticles rotating freely in solution, it enables the analysis of heterogeneous populations of potentially unordered nanoparticles that are synthesized in solution, thereby providing a means to understand the structure and stability of defects at the nanoscale. Copyright © 2015, American Association for the Advancement of Science.

  19. Structural failure modes in vertical tanks: reinforcement evaluation and solutions

    International Nuclear Information System (INIS)

    Alcantud Abellan, M.; Orden Martinez, A.

    1995-01-01

    Vertical storage tanks are essential components in the safety of nuclear plant systems. It has been shown that the traditional method of analysing seismic loads is not conservative, as it does not take account of the interaction between fluid and tank structure. This paper identifies different possible structural failure modes in tanks due to seismic load, and methods devised by various authors to evaluate tank structure capacity under different failure modes. These methods are based on experimental data relating to the structural behaviour of tanks during actual seismic events, tests, and theoretical analyses. The paper describes the problems of these structures under seismic loads in nuclear plants. It proposes solutions to the main structural problem, tank anchorage, for which the re-evaluation of the anchorage capacity is required, using methods (finite element) less conservative than those proposed by other authors. Also proposed is the local reinforcement of anchorages to increase their capacity. (Author) 4 refs

  20. Solution structure of the isolated Pelle death domain.

    Science.gov (United States)

    Moncrieffe, Martin C; Stott, Katherine M; Gay, Nicholas J

    2005-07-18

    The interaction between the death domains (DDs) of Tube and the protein kinase Pelle is an important component of the Toll pathway. Published crystallographic data suggests that the Pelle-Tube DD interface is plastic and implies that in addition to the two predominant Pelle-Tube interfaces, a third interaction is possible. We present the NMR solution structure of the isolated death domain of Pelle and a study of the interaction between the DDs of Pelle and Tube. Our data suggests the solution structure of the isolated Pelle DD is similar to that of Pelle DD in complex with Tube. Additionally, they suggest that the plasticity observed in the crystal structure may not be relevant in the functioning death domain complex.

  1. Solution Structure of LC4 Transmembrane Segment of CCR5

    OpenAIRE

    Miyamoto, Kazuhide; Togiya, Kayo

    2011-01-01

    CC-chemokine receptor 5 (CCR5) is a specific co-receptor allowing the entry of human immunodeficiency virus type 1 (HIV-1). The LC4 region in CCR5 is required for HIV-1 entry into the cells. In this study, the solution structure of LC4 in SDS micelles was elucidated by using standard 1H two-dimensional NMR spectroscopy, circular dichroism, and fluorescdence quenching. The LC4 structure adopts two helical structures, whereas the C-terminal part remains unstructured. The positions in which LC4 ...

  2. Structure and Supersaturation of Highly Concentrated Solutions of Buckyball in 1-Butyl-3-Methylimidazolium Tetrafluoroborate

    DEFF Research Database (Denmark)

    Fileti, E. E.; Chaban, V. V.

    2014-01-01

    Solubilization of fullerenes is of high interest because of their wide usage in both fundamental research and numerous applications. This paper reports molecular dynamics (MD) simulations of saturated and supersaturated solutions of C-60 in 1-butyl-3-methylimidazolium tetrafluoroborate, [C4C1IM......-long real-time dynamics. The ion-molecular structure patterns in saturated and supersaturated solutions are distinguished in terms of radial distribution functions and cluster analysis of the solute particles. The cation separated solute pair is found to be a common structure in both saturated......][BF4], room-temperature ionic liquid (RTIL). The simulations cover a wide range of temperatures between 280 and 500 K at ambient pressure. Unlike in simpler solvents, C-60 in [C4C1IM][BF4] forms highly supersaturated solutions, whose internal arrangement remains unaltered during nearly a microsecond...

  3. Automated structure solution, density modification and model building.

    Science.gov (United States)

    Terwilliger, Thomas C

    2002-11-01

    The approaches that form the basis of automated structure solution in SOLVE and RESOLVE are described. The use of a scoring scheme to convert decision making in macromolecular structure solution to an optimization problem has proven very useful and in many cases a single clear heavy-atom solution can be obtained and used for phasing. Statistical density modification is well suited to an automated approach to structure solution because the method is relatively insensitive to choices of numbers of cycles and solvent content. The detection of non-crystallographic symmetry (NCS) in heavy-atom sites and checking of potential NCS operations against the electron-density map has proven to be a reliable method for identification of NCS in most cases. Automated model building beginning with an FFT-based search for helices and sheets has been successful in automated model building for maps with resolutions as low as 3 A. The entire process can be carried out in a fully automatic fashion in many cases.

  4. Structured Analysis - IDEF0

    DEFF Research Database (Denmark)

    Larsen, Michael Holm

    1999-01-01

    This note introduces the IDEF0 modelling language (semantics and syntax), and associated rules and techniques, for developing structured graphical representations of a system or enterprise. Use of this standard for IDEF0 permits the construction of models comprising system functions (activities...... that require a modelling technique for the analysis, development, re-engineering, integration, or acquisition of information systems; and incorporate a systems or enterprise modelling technique into a business process analysis or software engineering methodology.This note is a summary of the Standard...... for Integration Definition for Function Modelling (IDEF0). I.e. the Draft Federal Information Processing Standards Publication 183, 1993, December 21, Announcing the Standard for Integration Definition for Function Modelling (IDEF0)....

  5. Solution structure and dynamics of melanoma inhibitory activity protein

    International Nuclear Information System (INIS)

    Lougheed, Julie C.; Domaille, Peter J.; Handel, Tracy M.

    2002-01-01

    Melanoma inhibitory activity (MIA) is a small secreted protein that is implicated in cartilage cell maintenance and melanoma metastasis. It is representative of a recently discovered family of proteins that contain a Src Homologous 3 (SH3) subdomain. While SH3 domains are normally found in intracellular proteins and mediate protein-protein interactions via recognition of polyproline helices, MIA is single-domain extracellular protein, and it probably binds to a different class of ligands.Here we report the assignments, solution structure, and dynamics of human MIA determined by heteronuclear NMR methods. The structures were calculated in a semi-automated manner without manual assignment of NOE crosspeaks, and have a backbone rmsd of 0.38 A over the ordered regions of the protein. The structure consists of an SH3-like subdomain with N- and C-terminal extensions of approximately 20 amino acids each that together form a novel fold. The rmsd between the solution structure and our recently reported crystal structure is 0.86 A over the ordered regions of the backbone, and the main differences are localized to the most dynamic regions of the protein. The similarity between the NMR and crystal structures supports the use of automated NOE assignments and ambiguous restraints to accelerate the calculation of NMR structures

  6. Structure discrimination for the C-terminal domain of Escherichia coli trigger factor in solution

    International Nuclear Information System (INIS)

    Yao Yong; Bhabha, Gira; Kroon, Gerard; Landes, Mindy; Dyson, H. Jane

    2008-01-01

    NMR measurements can give important information on solution structure, without the necessity for a full-scale solution structure determination. The C-terminal protein binding domain of the ribosome-associated chaperone protein trigger factor is composed of non-contiguous parts of the polypeptide chain, with an interpolated prolyl isomerase domain. A construct of the C-terminal domain of Escherichia coli trigger factor containing residues 113-149 and 247-432, joined by a Gly-Ser-Gly-Ser linker, is well folded and gives excellent NMR spectra in solution. We have used NMR measurements on this construct, and on a longer construct that includes the prolyl isomerase domain, to distinguish between two possible structures for the C-terminal domain of trigger factor, and to assess the behavior of the trigger factor C-terminal domain in solution. Two X-ray crystal structures, of intact trigger factor from E. coli (Ferbitz et al., Nature 431:590-596, 2004), and of a truncated trigger factor from Vibrio cholerae (Ludlam et al., Proc Natl Acad Sci USA 101:13436-13441, 2004) showed significant differences in the structure of the C-terminal domain, such that the two structures could not be superimposed. We show using NMR chemical shifts and long range nuclear Overhauser effects that the secondary and tertiary structure of the E. coli C-terminal domain in solution is consistent with the crystal structure of the E. coli trigger factor and not with the V. cholerae protein. Given the similarity of the amino acid sequences of the E. coli and V. cholerae proteins, it appears likely that the structure of the V. cholerae protein has been distorted as a result of truncation of a 44-amino acid segment at the C-terminus. Analysis of residual dipolar coupling measurements shows that the overall topology of the solution structure is completely inconsistent with both structures. Dynamics analysis of the C-terminal domain using T 1 , T 2 and heteronuclear NOE parameters show that the protein is

  7. Travelling Wave Solutions in Multigroup Age-Structured Epidemic Models

    Science.gov (United States)

    Ducrot, Arnaut; Magal, Pierre; Ruan, Shigui

    2010-01-01

    Age-structured epidemic models have been used to describe either the age of individuals or the age of infection of certain diseases and to determine how these characteristics affect the outcomes and consequences of epidemiological processes. Most results on age-structured epidemic models focus on the existence, uniqueness, and convergence to disease equilibria of solutions. In this paper we investigate the existence of travelling wave solutions in a deterministic age-structured model describing the circulation of a disease within a population of multigroups. Individuals of each group are able to move with a random walk which is modelled by the classical Fickian diffusion and are classified into two subclasses, susceptible and infective. A susceptible individual in a given group can be crisscross infected by direct contact with infective individuals of possibly any group. This process of transmission can depend upon the age of the disease of infected individuals. The goal of this paper is to provide sufficient conditions that ensure the existence of travelling wave solutions for the age-structured epidemic model. The case of two population groups is numerically investigated which applies to the crisscross transmission of feline immunodeficiency virus (FIV) and some sexual transmission diseases.

  8. Angular correlations of photons from solution diffraction at a free-electron laser encode molecular structure

    International Nuclear Information System (INIS)

    Mendez, Derek; Watkins, Herschel; Qiao, Shenglan; Raines, Kevin S.; Lane, Thomas J.

    2016-01-01

    During X-ray exposure of a molecular solution, photons scattered from the same molecule are correlated. If molecular motion is insignificant during exposure, then differences in momentum transfer between correlated photons are direct measurements of the molecular structure. In conventional small- and wide-angle solution scattering, photon correlations are ignored. This report presents advances in a new biomolecular structural analysis technique, correlated X-ray scattering (CXS), which uses angular intensity correlations to recover hidden structural details from molecules in solution. Due to its intense rapid pulses, an X-ray free electron laser (XFEL) is an excellent tool for CXS experiments. A protocol is outlined for analysis of a CXS data set comprising a total of half a million X-ray exposures of solutions of small gold nanoparticles recorded at the Spring-8 Ångström Compact XFEL facility (SACLA). From the scattered intensities and their correlations, two populations of nanoparticle domains within the solution are distinguished: small twinned, and large probably non-twinned domains. Finally, it is shown analytically how, in a solution measurement, twinning information is only accessible via intensity correlations, demonstrating how CXS reveals atomic-level information from a disordered solution of like molecules.

  9. Topological structure of the solution set for evolution inclusions

    CERN Document Server

    Zhou, Yong; Peng, Li

    2017-01-01

    This book systematically presents the topological structure of solution sets and attractability for nonlinear evolution inclusions, together with its relevant applications in control problems and partial differential equations. It provides readers the background material needed to delve deeper into the subject and explore the rich research literature.  In addition, the book addresses many of the basic techniques and results recently developed in connection with this theory, including the structure of solution sets for evolution inclusions with m-dissipative operators; quasi-autonomous and non-autonomous evolution inclusions and control systems;evolution inclusions with the Hille-Yosida operator; functional evolution inclusions; impulsive evolution inclusions; and stochastic evolution inclusions. Several applications of evolution inclusions and control systems are also discussed in detail.  Based on extensive research work conducted by the authors and other experts over the past four years, the information p...

  10. Sensitivity analysis of numerical solutions for environmental fluid problems

    International Nuclear Information System (INIS)

    Tanaka, Nobuatsu; Motoyama, Yasunori

    2003-01-01

    In this study, we present a new numerical method to quantitatively analyze the error of numerical solutions by using the sensitivity analysis. If a reference case of typical parameters is one calculated with the method, no additional calculation is required to estimate the results of the other numerical parameters such as more detailed solutions. Furthermore, we can estimate the strict solution from the sensitivity analysis results and can quantitatively evaluate the reliability of the numerical solution by calculating the numerical error. (author)

  11. Light scattering measurements supporting helical structures for chromatin in solution.

    Science.gov (United States)

    Campbell, A M; Cotter, R I; Pardon, J F

    1978-05-01

    Laser light scattering measurements have been made on a series of polynucleosomes containing from 50 to 150 nucleosomes. Radii of gyration have been determined as a function of polynucleosome length for different ionic strength solutions. The results suggest that at low ionic strength the chromatin adopts a loosely helical structure rather than a random coil. The helix becomes more regular on increasing the ionic strength, the dimension resembling those proposed by Finch and Klug for their solenoid model.

  12. Understanding the defect structure of solution grown zinc oxide

    Energy Technology Data Exchange (ETDEWEB)

    Liew, Laura-Lynn [Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A-STAR), 3 Research Link, Singapore 117602 (Singapore); School of Materials Science and Engineering, Nanyang Technological University, Block N4.1 Nanyang Avenue, Singapore 639798 (Singapore); Sankar, Gopinathan, E-mail: g.sankar@ucl.ac.uk [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Handoko, Albertus D. [Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A-STAR), 3 Research Link, Singapore 117602 (Singapore); Goh, Gregory K.L., E-mail: g-goh@imre.a-star.edu.sg [Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A-STAR), 3 Research Link, Singapore 117602 (Singapore); School of Materials Science and Engineering, Nanyang Technological University, Block N4.1 Nanyang Avenue, Singapore 639798 (Singapore); Kohara, Shinji [Japan Synchrotron Radiation Research Institute (JASRI), Mikazuki, Sayo, Hyogo 679-5198 (Japan)

    2012-05-15

    Zinc oxide (ZnO) is a wide bandgap semiconducting oxide with many potential applications in various optoelectronic devices such as light emitting diodes (LEDs) and field effect transistors (FETs). Much effort has been made to understand the ZnO structure and its defects. However, one major issue in determining whether it is Zn or O deficiency that provides ZnO its unique properties remains. X-ray absorption spectroscopy (XAS) is an ideal, atom specific characterization technique that is able to probe defect structure in many materials, including ZnO. In this paper, comparative studies of bulk and aqueous solution grown ({<=}90 Degree-Sign C) ZnO powders using XAS and x-ray pair distribution function (XPDF) techniques are described. The XAS Zn-Zn correlation and XPDF results undoubtedly point out that the solution grown ZnO contains Zn deficiency, rather than the O deficiency that were commonly reported. This understanding of ZnO short range order and structure will be invaluable for further development of solid state lighting and other optoelectronic device applications. - Graphical abstract: Highlights: Black-Right-Pointing-Pointer ZnO powders have been synthesized through an aqueous solution method. Black-Right-Pointing-Pointer Defect structure studied using XAS and XPDF. Black-Right-Pointing-Pointer Zn-Zn correlations are less in the ZnO powders synthesized in solution than bulk. Black-Right-Pointing-Pointer Zn vacancies are present in the powders synthesized. Black-Right-Pointing-Pointer EXAFS and XPDF, when used complementary, are useful characterization techniques.

  13. Assessment of Material Solutions of Multi-level Garage Structure Within Integrated Life Cycle Design Process

    Science.gov (United States)

    Wałach, Daniel; Sagan, Joanna; Gicala, Magdalena

    2017-10-01

    The paper presents an environmental and economic analysis of the material solutions of multi-level garage. The construction project approach considered reinforced concrete structure under conditions of use of ordinary concrete and high-performance concrete (HPC). Using of HPC allowed to significant reduction of reinforcement steel, mainly in compression elements (columns) in the construction of the object. The analysis includes elements of the methodology of integrated lice cycle design (ILCD). By making multi-criteria analysis based on established weight of the economic and environmental parameters, three solutions have been evaluated and compared within phase of material production (information modules A1-A3).

  14. In Situ Structural Characterization of Ferric Iron Dimers in Aqueous Solutions

    DEFF Research Database (Denmark)

    Zhu, Mengqiang; Puls, Brendan W.; Frandsen, Cathrine

    2013-01-01

    The structure of ferric iron (Fe3+) dimers in aqueous solutions has long been debated. In this work, we have determined the dimer structure in situ in aqueous solutions using extended X-ray absorption fine structure (EXAFS) spectroscopy. An Fe K-edge EXAFS analysis of 0.2 M ferric nitrate solutions...... at pH 1.28–1.81 identified a Fe–Fe distance at ∼3.6 Å, strongly indicating that the dimers take the μ-oxo form. The EXAFS analysis also indicates two short Fe–O bonds at ∼1.80 Å and ten long Fe–O bonds at ∼2.08 Å, consistent with the μ-oxo dimer structure. The scattering from the Fe–Fe paths interferes...... confirmed by Mössbauer analyses of analogous quick frozen solutions. This work also explores the electronic structure and the relative stability of the μ-oxo dimer in a comparison to the dihydroxo dimer using density function theory (DFT) calculations. The identification of such dimers in aqueous solutions...

  15. Turbulent structures of non-Newtonian solutions containing rigid polymers

    Science.gov (United States)

    Mohammadtabar, M.; Sanders, R. S.; Ghaemi, S.

    2017-10-01

    The turbulent structure of a channel flow of Xanthan Gum (XG) polymer solution is experimentally investigated and compared with water flow at a Reynolds number of Re = 7200 (based on channel height and properties of water) and Reτ = 220 (based on channel height and friction velocity, uτ0). The polymer concentration is varied from 75, 100, and 125 ppm to reach the point of maximum drag reduction (MDR). Measurements are carried out using high-resolution, two-component Particle Image Velocimetry (PIV) to capture the inner and outer layer turbulence. The measurements showed that the logarithmic layer shifts away from the wall with increasing polymer concentration. The slopes of the mean velocity profile for flows containing 100 and 125 ppm XG are greater than that measured for XG at 75 ppm, which is parallel with the slope obtained for deionized water. The increase in slope results in thickening buffer layer. At MDR, the streamwise Reynolds stresses are as large as those of the Newtonian flow while the wall-normal Reynolds stresses and Reynolds shear stresses are significantly attenuated. The sweep-dominated region in the immediate vicinity of the wall extends further from the wall with increasing polymer concentration. The near-wall skewness intensifies towards positive streamwise fluctuations and covers a larger wall-normal length at larger drag reduction values. The quadrant analysis at y + 0 = 25 shows that the addition of polymers inclines the principal axis of v versus u plot to almost zero (horizontal) as the joint probability density function of fluctuations becomes symmetric with respect to the u axis at MDR. The reduction of turbulence production is mainly associated with the attenuation of the ejection motions. The spatial-correlation of the fluctuating velocity field shows that increasing the polymer concentration increases the spatial coherence of u fluctuations in the streamwise direction while they appear to have the opposite effect in the wall

  16. Analysis of numerical solutions for Bateman equations

    International Nuclear Information System (INIS)

    Loch, Guilherme G.; Bevilacqua, Joyce S.

    2013-01-01

    The implementation of stable and efficient numerical methods for solving problems involving nuclear transmutation and radioactive decay chains is the main scope of this work. The physical processes associated with irradiations of samples in particle accelerators, or the burning spent nuclear fuel in reactors, or simply the natural decay chains, can be represented by a set of first order ordinary differential equations with constant coefficients, for instance, the decay radioactive constants of each nuclide in the chain. Bateman proposed an analytical solution for a particular case of a linear chain with n nuclides decaying in series and with different decay constants. For more complex and realistic applications, the construction of analytical solutions is not viable and the introduction of numerical techniques is imperative. However, depending on the magnitudes of the decay radioactive constants, the matrix of coefficients could be almost singular, generating unstable and non convergent numerical solutions. In this work, different numerical strategies for solving systems of differential equations were implemented, the Runge-Kutta 4-4, Adams Predictor-Corrector (PC2) and the Rosenbrock algorithm, this last one more specific for stiff equations. Consistency, convergence and stability of the numerical solutions are studied and the performance of the methods is analyzed for the case of the natural decay chain of Uranium-235 comparing numerical with analytical solutions. (author)

  17. Nonlinear Structural Analysis

    Indian Academy of Sciences (India)

    The Structures Panel of the Aeronautics Research and Development Board of India ... A great variety of topics was covered, including themes such as nonlinear finite ... or shell structures, and three are on the composite form of construction, ...

  18. Three-dimensional structure of interleukin 8 in solution

    International Nuclear Information System (INIS)

    Clore, G.M.; Appella, E.; Gronenborn, A.M.; Yamada, Masaki; Matsushima, Kouji

    1990-01-01

    The solution structure of the interleukin 8 (IL-8) dimer has been solved by nuclear magnetic resonance (NMR) spectroscopy and hybrid distance geometry-dynamical simulated annealing calculations. The structure determination is based on a total of 1,880 experimental distance restraints (of which 82 are intersubunit) and 362 torsion angle restraints (comprising φ, ψ, and χ 1 torsion angles). A total of 30 simulated annealing structures were calculated, and the atomic rms distribution about the mean coordinate positions (excluding residues 1-5 of each subunit) is 0.41 ± 0.08 angstrom for the backbone atoms and 0.90 ± 0.08 angstrom for all atoms. The three-dimensional solution structure of the IL-8 dimer reveals a structural motif in which two symmetry-related antiparallel α-helices, approximately 24 angstrom long and separated by about 14 angstrom, lie on top of six-stranded antiparallel β-sheet platform derived from two three-stranded Greek keys, one from each monomer unit. The general architecture is similar to that of the α1/α2 domains of the human class I histocompatibility antigen HLA-A2. It is suggested that the two α-helices form the binding site for the cellular receptor and that the specificity of IL-8, as well as that of a number of related proteins involved in cell-specific chemotaxis, mediation of cell growth, and the inflammatory response, is achieved by the distinct distribution of charged and polar residues at the surface of the helices

  19. Three-dimensional structure of interleukin 8 in solution.

    Science.gov (United States)

    Clore, G M; Appella, E; Yamada, M; Matsushima, K; Gronenborn, A M

    1990-02-20

    The solution structure of the interleukin 8 (IL-8) dimer has been solved by nuclear magnetic resonance (NMR) spectroscopy and hybrid distance geometry-dynamical simulated annealing calculations. The structure determination is based on a total of 1880 experimental distance restraints (of which 82 are intersubunit) and 362 torsion angle restraints (comprising phi, psi, and chi 1 torsion angles). A total of 30 simulated annealing structures were calculated, and the atomic rms distribution about the mean coordinate positions (excluding residues 1-5 of each subunit) is 0.41 +/- 0.08 A for the backbone atoms and 0.90 +/- 0.08 A for all atoms. The three-dimensional solution structure of the IL-8 dimer reveals a structural motif in which two symmetry-related antiparallel alpha-helices, approximately 24 A long and separated by about 14 A, lie on top of a six-stranded antiparallel beta-sheet platform derived from two three-stranded Greek keys, one from each monomer unit. The general architecture is similar to that of the alpha 1/alpha 2 domains of the human class I histocompatibility antigen HLA-A2. It is suggested that the two alpha-helices form the binding site for the cellular receptor and that the specificity of IL-8, as well as that of a number of related proteins involved in cell-specific chemotaxis, mediation of cell growth, and the inflammatory response, is achieved by the distinct distribution of charged and polar residues at the surface of the helices.

  20. Dynamic structurization in solutions of hydrodynamically active polymers

    International Nuclear Information System (INIS)

    Pogrebnyak, V.G.; Tverdokhleb, S.V.; Naumchuk, N.V.

    1993-01-01

    The processes of ordering and self-regulation in nonlinear systems have attracted great attention because understanding the principles of self-regulation and its thermodynamics can become a clue to many physical phenomena. In this work, it is experimentally established that, under the condition of elongational flows, dynamic structurization and periodic processes may originate in the solutions of flexible, hydrodynamically-active polymers due to self-regulation in these systems. The hydrodynamic elongational field was created using the flow of a Newtonian liquid (water, acetone, dioxane) converging to a small opening. The hydrodynamically-active polymers were polyethylene oxide or hydrolyzed polyacrylamide

  1. Full Dynamic Analysis of Mooring Solution Candidates - First Iteration

    DEFF Research Database (Denmark)

    Thomsen, Jonas Bjerg; Ferri, Francesco

    This report covers an initial full dynamic analysis of the mooring solutions for the four wave energy converters in the project “Mooring Solutions for Large Wave Energy Converters”. The analysis tends to provide the first understanding of the layouts and provide discussion on what parameters that...

  2. Hydrogen-bonded structure in highly concentrated aqueous LiBr solutions

    International Nuclear Information System (INIS)

    Imano, Masahiro; Kameda, Yasuo; Usuki, Takeshi; Uemura, Osamu

    2001-01-01

    Neutron diffraction measurements were carried out for H/D isotopically substituted aqueous 10, 25 and 33 mol% LiBr solutions in order to obtain structural information on the intermolecular hydrogen bonds among water molecules in highly concentrated aqueous solutions. Observed scattering cross sections for D 2 O (99.9 % D), 0 H 2 O(35.9 % D) and 0-2 H 2 O(68.0 % D) solutions were combined to deduce partial structure factors, a HH (Q), a XH (Q) and a XX (Q) (X: O, Br and Li). The least squares fitting analysis was applied to the observed partial structure factors to determine the nearest neighbor interatomic distance, root-mean-square amplitude and coordination number. Intermolecular distances, r OH =1.91(1) A, r HH =2.38(1) A and r OO =3.02(1) A, between the nearest neighbor water molecules, were obtained for the 10 mol% LiBr solution. On the other hand, the intermolecular O···H interaction was found to almost disappear in concentrated 25 and 33 mol% LiBr solutions. The result implies that the hydrogen-bonded network is completely broken in highly concentrated aqueous LiBr solutions. (author)

  3. Decision analysis for deteriorating structures

    International Nuclear Information System (INIS)

    Val, Dimitri V.; Stewart, Mark G.

    2005-01-01

    Measures that improve durability of a structure usually increase its initial cost. Thus, in order to make a decision about a cost-effective solution the life-cycle cost of a structure including cost of structural failure needs to be considered. Due to uncertainties associated with structural properties, loads and environmental conditions the cost of structural failure is a random variable. The paper derives probability distributions of the cost of failure of a single structure and a group of identical structures when single or multiple failures are possible during the service life of a structure. The probability distributions are based on cumulative probabilities of failure of a single structure over its service life. It is assumed that failures occur at discrete points in time, the cost of failure set at the time of decision making remains constant for a particular design solution and the discount rate is a deterministic parameter not changing with time. The probability distributions can be employed to evaluate the expected life-cycle cost or the expected utility, which is then used in decision making. An example, which considers the selection of durability specifications for a reinforced concrete structure built on the coast, illustrates the use of the derived probability distributions

  4. Analysis of Americium in Transplutonium Process Solutions

    International Nuclear Information System (INIS)

    Ferguson, R.B.

    2001-01-01

    One of the more difficult analyses in the transplutonium field is the determination of americium at trace levels in a complex matrix such as a process dissolver solution. Because of these conditions a highly selective separation must precede the measurement of americium. The separation technique should be mechanically simple to permit remote operation with master-slave manipulators. For subsequent americium measurement by the mass spectroscopic isotopic-dilution technique, plutonium and curium interferences must also have been removed

  5. Dilute-solution Structure of Charged Arborescent Graft Polymer

    International Nuclear Information System (INIS)

    Yun, Seok; Briber, R.M.; Kee, R. Andrew; Gauthier, Mario

    2006-01-01

    The solutions of charged G1 arborescent polystyrene-graft-poly(2-vinylpyridine) copolymers in methanol-d4 and D 2 O were investigated over a dilute concentration range φ = 0.005-0.05 (φ: mass fraction) using small-angle neutron scattering (SANS). Upon addition of acid (HCl) arborescent graft polymers became charged and a peak appeared in SANS data. The interparticle distance (d exp ) calculated from a peak position corresponded to the expected value (d uni ) for a uniform particle distribution. This indicates the formation of liquid-like ordering due to long-range Coulombic repulsions. The smaller dielectric constant of methanol-d4 resulted in long-range electrostatic repulsions persisting to lower polymer concentration than in D 2 O. The slow mode scattering was observed by dynamic light scattering measurements for the same polymer solutions, indicating the presence of structural inhomogeneity in the solutions. Both the peak and slow mode disappeared by addition of NaCl or excess HCl into the solutions due to the screening of electrostatic interactions. The G1 polymer grafted with longer P2VP chains (M w ∼ 30,000 versus 5000 g mol) formed a gel on addition of HCl. This result reveals that molecular expansion is more significant for arborescent polymers with longer (M w ∼ 30,000) linear polyelectrolyte branches, resulting in gelation for φ > 0.01. Upon addition of NaCl or excess HCl a gel transformed back to a liquid resulted from the screening of electrostatic interactions.

  6. Observation of carbon growth and interface structures in methanol solution

    Science.gov (United States)

    Okuno, Kimio

    2015-11-01

    In the deposition of carbon on the surface of a tungsten tip in methanol solution by electrolysis, the growth structure of the carbon films, the interface state, and the dissolution of carbon atoms into the tungsten matrix of the substrate have been investigated with the atomic events by field ion microscopy (FIM). The carbon films preferentially condense on the W{111} plane. The interfacial reaction at the carbon atom-tungsten substrate interface is vigorous and the carbon atoms also readily dissolve into the substrate matrix to form a tungsten-carbon complex. The reaction depth of the deposited carbon depends on the magnitude of electrolytic current and the treatment duration in the methanol solution. In this work, the resolution depth of carbon was found to be approximately 270 atomic layers below the top layer of the tungsten substrate by a field evaporation technique. In the case of a low electrolytic current, the tungsten substrate surface is entirely covered with carbon atoms having a pseudomorphic structure. The field-electron emission characteristics were also evaluated for various coverages of the carbon film formed on the substrate.

  7. Recursive solution for dynamic response of one-dimensional structures with time-dependent boundary conditions

    International Nuclear Information System (INIS)

    Abadi, Mohammad Tahaye

    2015-01-01

    A recursive solution method is derived for the transient response of one-dimensional structures subjected to the general form of time dependent boundary conditions. Unlike previous solution methods that assumed the separation of variables, the present method involves formulating and solving the dynamic problems using the summation of two single-argument functions satisfying the motion equation. Based on boundary and initial conditions, a recursive procedure is derived to determine the single-argument functions. Such a procedure is applied to the general form of boundary conditions, and an analytical solution is derived by solving the recursive equation. The present solution method is implemented for base excitation problems, and the results are compared with those of the previous analytical solution and the Finite element (FE) analysis. The FE results converge to the present analytical solution, although considerable error is found in predicting a solution method on the basis of the separation of variables. The present analytical solution predicts the transient response for wave propagation problems in broadband excitation frequencies.

  8. Recursive solution for dynamic response of one-dimensional structures with time-dependent boundary conditions

    Energy Technology Data Exchange (ETDEWEB)

    Abadi, Mohammad Tahaye [Aerospace Research Institute, Tehran (Iran, Islamic Republic of)

    2015-10-15

    A recursive solution method is derived for the transient response of one-dimensional structures subjected to the general form of time dependent boundary conditions. Unlike previous solution methods that assumed the separation of variables, the present method involves formulating and solving the dynamic problems using the summation of two single-argument functions satisfying the motion equation. Based on boundary and initial conditions, a recursive procedure is derived to determine the single-argument functions. Such a procedure is applied to the general form of boundary conditions, and an analytical solution is derived by solving the recursive equation. The present solution method is implemented for base excitation problems, and the results are compared with those of the previous analytical solution and the Finite element (FE) analysis. The FE results converge to the present analytical solution, although considerable error is found in predicting a solution method on the basis of the separation of variables. The present analytical solution predicts the transient response for wave propagation problems in broadband excitation frequencies.

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

    International Nuclear Information System (INIS)

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

    2003-01-01

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

  10. Structure of human insulin monomer in water/acetonitrile solution

    Energy Technology Data Exchange (ETDEWEB)

    Bocian, Wojciech; Sitkowski, Jerzy; Bednarek, Elzbieta [National Medicines Institute (Poland); Tarnowska, Anna; Kawecki, Robert [Institute of Organic Chemistry Polish Academy of Sciences (Poland); Kozerski, Lech [National Medicines Institute (Poland)], E-mail: lkoz@icho.edu.pl

    2008-01-15

    Here we present evidence that in water/acetonitrile solvent detailed structural and dynamic information can be obtained for important proteins that are naturally present as oligomers under native conditions. An NMR-derived human insulin monomer structure in H{sub 2}O/CD{sub 3}CN, 65/35 vol%, pH 3.6 is presented and compared with the available X-ray structure of a monomer that forms part of a hexamer (Acta Crystallogr. 2003 Sec. D59, 474) and with NMR structures in water and organic cosolvent. Detailed analysis using PFGSE NMR, temperature-dependent NMR, dilution experiments and CSI proves that the structure is monomeric in the concentration and temperature ranges 0.1-3 mM and 10-30 deg. C, respectively. The presence of long-range interstrand NOEs, as found in the crystal structure of the monomer, provides the evidence for conservation of the tertiary structure. Starting from structures calculated by the program CYANA, two different molecular dynamics simulated annealing refinement protocols were applied, either using the program AMBER in vacuum (AMBER{sub V}C), or including a generalized Born solvent model (AMBER{sub G}B)

  11. Structure of human insulin monomer in water/acetonitrile solution

    International Nuclear Information System (INIS)

    Bocian, Wojciech; Sitkowski, Jerzy; Bednarek, Elzbieta; Tarnowska, Anna; Kawecki, Robert; Kozerski, Lech

    2008-01-01

    Here we present evidence that in water/acetonitrile solvent detailed structural and dynamic information can be obtained for important proteins that are naturally present as oligomers under native conditions. An NMR-derived human insulin monomer structure in H 2 O/CD 3 CN, 65/35 vol%, pH 3.6 is presented and compared with the available X-ray structure of a monomer that forms part of a hexamer (Acta Crystallogr. 2003 Sec. D59, 474) and with NMR structures in water and organic cosolvent. Detailed analysis using PFGSE NMR, temperature-dependent NMR, dilution experiments and CSI proves that the structure is monomeric in the concentration and temperature ranges 0.1-3 mM and 10-30 deg. C, respectively. The presence of long-range interstrand NOEs, as found in the crystal structure of the monomer, provides the evidence for conservation of the tertiary structure. Starting from structures calculated by the program CYANA, two different molecular dynamics simulated annealing refinement protocols were applied, either using the program AMBER in vacuum (AMBER V C), or including a generalized Born solvent model (AMBER G B)

  12. The Staphylococcus aureus extracellular adherence protein (Eap) adopts an elongated but structured conformation in solution.

    Science.gov (United States)

    Hammel, Michal; Nemecek, Daniel; Keightley, J Andrew; Thomas, George J; Geisbrecht, Brian V

    2007-12-01

    The extracellular adherence protein (Eap) of Staphylococcus aureus participates in a wide range of protein-protein interactions that facilitate the initiation and dissemination of Staphylococcal disease. In this report, we describe the use of a multidisciplinary approach to characterize the solution structure of full-length Eap. In contrast to previous reports suggesting that a six-domain isoform of Eap undergoes multimerization, sedimentation equilibrium analytical ultracentrifugation data revealed that a four-domain isoform of Eap is a monomer in solution. In vitro proteolysis and solution small angle X-ray scattering studies both indicate that Eap adopts an extended conformation in solution, where the linkers connecting sequential EAP modules are solvent exposed. Construction of a low-resolution model of full-length Eap using a combination of ab initio deconvolution of the SAXS data and rigid body modeling of the EAP domain crystal structure suggests that full-length Eap may present several unique concave surfaces capable of participating in ligand binding. These results also raise the possibility that such surfaces may be held together by additional interactions between adjacent EAP modules. This hypothesis is supported by a comparative Raman spectroscopic analysis of full-length Eap and a stoichiometric solution of the individual EAP modules, which indicates the presence of additional secondary structure and a greater extent of hydrogen/deuterium exchange protection in full-length Eap. Our results provide the first insight into the solution structure of full-length Eap and an experimental basis for interpreting the EAP domain crystal structures within the context of the full-length molecule. They also lay a foundation for future studies into the structural and molecular bases of Eap-mediated protein-protein interactions with its many ligands.

  13. 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

  14. Development of a stealth carrier system for structural studies of membrane proteins in solution

    DEFF Research Database (Denmark)

    Maric, Selma

    Structural studies of membrane proteins remain a great experimental challenge. Functional reconstitution into artificial carriers that mimic the native bilayer environment allows for the handling of membrane proteins in solution and enables the use of small-angle scattering techniques for fast...... and reliable structural analysis. The difficulty with this approach is that the carrier discs contribute to the measured scattering intensity in a highly non-trivial fashion, making subsequent data analysis challenging. This thesis presents the development of a specifically deuterated, stealth nanodisc system...

  15. Local structure in the disordered solid solution of cis- and trans-perinones

    DEFF Research Database (Denmark)

    Teteruk, Jaroslav L.; Glinnemann, Juergen; Heyse, Winfried

    2016-01-01

    preferred local arrangements, ordering lengths, and probabilities for the arrangement of neighbouring molecules. The superposition of the atomic positions of all energetically favourable calculated models corresponds well with the experimentally determined crystal structures, explaining not only the atomic....... The crystal structure of the solid solution was determined by single-crystal X-ray analysis. Extensive lattice-energy minimizations with force-field and DFT-D methods were carried out on combinatorially complete sets of ordered models. For the disordered systems, local structures were calculated, including...

  16. Oriented Structure of Pentablock Copolymers Induced by Solution Extrusion

    Science.gov (United States)

    Harada, Tamotsu; Bates, Frank S.; Lodge, Timothy P.

    2002-03-01

    Highly oriented structure of a poly(styrene-co-butadiene) pentablock copolymer (Mw; 104,700 g/mol, weight percentage of polybutadiene blocks; 29 wt of concentrated solutions. The pentablock copolymer was dissolved into mixtures of toluene and heptane, and the polymer concentration ranged from 40 wt extrusion, the pentablock copolymer was solidified either by coagulation in methanol or by evaporation of the solvent. Interestingly, a highly oriented lamellar structure was confirmed through the small angle X-ray scattering over a specific range of heptane composition, which is a good solvent for polybutadiene, although the hexagonal cylinder morphology was identified for the melt sample. The transition from the oriented lamellar to highly oriented cylinder structure was observed by annealing the samples at temperatures above the glass transition temperature of polystyrene. Moreover, a transition from parallel to perpendicular orientation in the lamellar state was observed with an increase of the extrusion shear rate. A comparison between pentablock and triblock copolymers will be also discussed.

  17. Structure and dynamics of aqueous solution of uranyl ions

    International Nuclear Information System (INIS)

    Chopra, Manish; Choudhury, Niharendu

    2014-01-01

    The present work describes a molecular dynamics simulation study of structure and dynamics of aqueous solution of uranyl ions in water. Structural properties of the system in terms of radial distribution functions and dynamical characteristics as obtained through velocity autocorrelation function and mean square displacements have been analyzed. The results for radial distribution functions show the oxygen of water to form the first solvation shell at 2.4 Å around the uranium atom, whereas the hydrogen atoms of water are distributed around the uranium atom with the major peak at around 3.0 Å. Analyses of transport behaviors of ions and water through MSD indicates that the diffusion of the uranyl ion is much less as compared to that of the water molecules. It is also observed that the dynamical behavior of water molecules gets modified due to the presence of uranyl ion. The effect of increase in concentration of uranyl ions on the structure and dynamics of water molecules is also studied

  18. Collapse Analysis of Timber Structures

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning; Sørensen, John Dalsgaard

    2008-01-01

    of Structures and a probabilistic modelling of the timber material proposed in the Probabilistic Model Code (PMC) of the Joint Committee on Structural Safety (JCSS). Due to the framework in the Danish Code the timber structure has to be evaluated with respect to the following criteria where at least one shall...... to criteria a) and b) the timber frame structure has one column with a reliability index a bit lower than an assumed target level. By removal three columns one by one no significant extensive failure of the entire structure or significant parts of it are obtained. Therefore the structure can be considered......A probabilistic based collapse analysis has been performed for a glulam frame structure supporting the roof over the main court in a Norwegian sports centre. The robustness analysis is based on the framework for robustness analysis introduced in the Danish Code of Practice for the Safety...

  19. Limit analysis of solid reinforced concrete structures

    DEFF Research Database (Denmark)

    Larsen, Kasper Paaske

    2009-01-01

    Recent studies have shown that Semidefinite Programming (SDP) can be used effectively for limit analysis of isotropic cohesive-frictional continuums using the classical Mohr-Coulomb yield criterion. In this paper we expand on this previous research by adding reinforcement to the model and a solid...... reinforcement and it is therefore possible to analyze structures with complex reinforcement layouts. Tests are conducted to validate the method against well-known analytical solutions....

  20. Structural systems reliability analysis

    International Nuclear Information System (INIS)

    Frangopol, D.

    1975-01-01

    For an exact evaluation of the reliability of a structure it appears necessary to determine the distribution densities of the loads and resistances and to calculate the correlation coefficients between loads and between resistances. These statistical characteristics can be obtained only on the basis of a long activity period. In case that such studies are missing the statistical properties formulated here give upper and lower bounds of the reliability. (orig./HP) [de

  1. Electromagnetic waves in irregular multilayered spheroidal structures of finite conductivity: full wave solutions

    International Nuclear Information System (INIS)

    Bahar, E.

    1976-01-01

    The propagation of electromagnetic waves excited by electric dipoles oriented along the axis of multilayered spheroidal structures of finite conductivity is investigated. The electromagnetic parameters and the thickness of the layers of the structure are assumed to be functions of the latitude. In the analysis, electric and magnetic field transforms that constitute a discrete and a continuous spectrum of spherical waves are used to provide a suitable basis for the expansion of the electromagnetic fields at any point in the irregular spheroidal structure. For spheroidal structures with good conducting cores, the terms in the solutions associated with the continuous part of the wave spectrum vanish. In general, however, when the skin depth for the core is large compared to its dimensions or when the sources are located in the core of the structure and propagation in the core is of special interest, the contribution from the continuous part of the wave spectrum cannot be neglected. At each interface between the layers of the irregular spheroidal structure, exact boundary conditions are imposed. Since the terms of the field expansions in the irregular structure do not individually satisfy the boundary conditions, Maxwell's equations are reduced to sets of coupled ordinary first-order differential equations for the wave amplitudes. The solutions are shown to satisfy the reciprocity relationships in electromagnetic theory. The analysis may be applied to problems of radio wave propagation in a nonuniform model of the earth-ionosphere waveguide, particularly when focusing effects at the antipodes are important

  2. Structural aspects of magnetic fluid stabilization in aqueous agarose solutions

    Energy Technology Data Exchange (ETDEWEB)

    Nagornyi, A.V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Taras Shevchenko National University of Kyiv, Kyiv (Ukraine); Petrenko, V.I., E-mail: vip@nf.jinr.ru [Joint Institute for Nuclear Research, Dubna (Russian Federation); Taras Shevchenko National University of Kyiv, Kyiv (Ukraine); Avdeev, M.V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Yelenich, O.V.; Solopan, S.O.; Belous, A.G. [V.I.Vernadsky Institute of General and Inorganic Chemistry of the Ukrainian NAS, Kyiv (Ukraine); Gruzinov, A.Yu. [National Research Centre “Kurchatov Institute”, Moscow (Russian Federation); Ivankov, O.I. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Institute for Safety Problems of Nuclear Power Plants of the Ukrainian NAS, Kyiv (Ukraine); Bulavin, L.A. [Taras Shevchenko National University of Kyiv, Kyiv (Ukraine); Institute for Safety Problems of Nuclear Power Plants of the Ukrainian NAS, Kyiv (Ukraine)

    2017-06-01

    Structure characterization of magnetic fluids (MFs) synthesized by three different methods in aqueous solutions of agarose was done by means of small-angle neutron (SANS) and synchrotron X-ray scattering (SAXS). The differences in the complex aggregation observed in the studied magnetic fluids were related to different stabilizing procedures of the three kinds of MFs. The results of the analysis of the scattering (mean size of single polydisperse magnetic particles, fractal dimensions of the aggregates) are consistent with the data of transmission electron microscopy (TEM). - Highlights: • MFs synthesized by three different methods in agarose solution were studied. • all MFs are agglomerated colloidal systems whose structures are nevertheless stable in time. • differences in the complex aggregation were observed in the studied magnetic fluids. • results of the SAXS and SANS analysis are consistent with TEM data.

  3. Analysis methods and system design solution

    International Nuclear Information System (INIS)

    Beliaev, V.; Vinogradov, V.; Kuzmitchev, V.

    1998-01-01

    This report presents the results of force characteristics calculations and their comparison with experimental data for the model of HDRB developed by ENEA and KAERI Companies. Load input versions with adequate plane-parallel displacement of the supporting plates of a bearing are considered. Viscoelastic material is accepted as a physical model of rubber. Values of material constants have been determined from the experimental data of material specimen deformation, as well as directly from the bearing model test results. Structural scheme of the dampers models with its geometric parameters is presented. Steel layers of a bearing were considered as absolutely firm

  4. Packaged integrated opto-fluidic solution for harmful fluid analysis

    Science.gov (United States)

    Allenet, T.; Bucci, D.; Geoffray, F.; Canto, F.; Couston, L.; Jardinier, E.; Broquin, J.-E.

    2016-02-01

    Advances in nuclear fuel reprocessing have led to a surging need for novel chemical analysis tools. In this paper, we present a packaged lab-on-chip approach with co-integration of optical and micro-fluidic functions on a glass substrate as a solution. A chip was built and packaged to obtain light/fluid interaction in order for the entire device to make spectral measurements using the photo spectroscopy absorption principle. The interaction between the analyte solution and light takes place at the boundary between a waveguide and a fluid micro-channel thanks to the evanescent part of the waveguide's guided mode that propagates into the fluid. The waveguide was obtained via ion exchange on a glass wafer. The input and the output of the waveguides were pigtailed with standard single mode optical fibers. The micro-scale fluid channel was elaborated with a lithography procedure and hydrofluoric acid wet etching resulting in a 150+/-8 μm deep channel. The channel was designed with fluidic accesses, in order for the chip to be compatible with commercial fluidic interfaces/chip mounts. This allows for analyte fluid in external capillaries to be pumped into the device through micro-pipes, hence resulting in a fully packaged chip. In order to produce this co-integrated structure, two substrates were bonded. A study of direct glass wafer-to-wafer molecular bonding was carried-out to improve detector sturdiness and durability and put forward a bonding protocol with a bonding surface energy of γ>2.0 J.m-2. Detector viability was shown by obtaining optical mode measurements and detecting traces of 1.2 M neodymium (Nd) solute in 12+/-1 μL of 0.01 M and pH 2 nitric acid (HNO3) solvent by obtaining an absorption peak specific to neodymium at 795 nm.

  5. Critical zone structure controls concentration-discharge relationships and solute generation in forested tropical montane watersheds

    Science.gov (United States)

    Wymore, Adam S.; Brereton, Richard L.; Ibarra, Daniel E.; Maher, Kate; McDowell, William H.

    2017-07-01

    Concentration-discharge (C-Q) relationships are poorly known for tropical watersheds, even though the tropics contribute a disproportionate amount of solutes to the global ocean. The Luquillo Mountains in Puerto Rico offer an ideal environment to examine C-Q relationships across a heterogeneous tropical landscape. We use 10-30 years of weekly stream chemistry data across 10 watersheds to examine C-Q relationships for weathering products (SiO2(aq), Ca2+, Mg2+, and Na+) and biologically controlled solutes (dissolved organic carbon [DOC], dissolved organic nitrogen [DON], NH4+, NO3-, PO43-, K+, and SO42-). We analyze C-Q relationships using power law equations and a solute production model and use principal component analysis to test hypotheses regarding how the structure of the critical zone controls solute generation. Volcaniclastic watersheds had higher concentrations of weathering solutes and smaller tributaries were approximately threefold more efficient at generating these solutes than larger rivers. Lithology and vegetation explained a significant amount of variation in the theoretical maximum concentrations of weathering solutes (r2 = 0.43-0.48) and in the C-Q relationships of PO43- (r2 = 0.63) and SiO2(aq) (r2 = 0.47). However, the direction and magnitude of these relationships varied. Across watersheds, various forms of N and P displayed variable C-Q relationships, while DOC was consistently enriched with increasing discharge. Results suggest that PO43- may be a useful indicator of watershed function. Relationships between C-Q and landscape characteristics indicate the extent to which the structure and function of the Critical zone controls watershed solute fluxes.

  6. Orientational structure formation of silk fibroin with anisotropic properties in solutions

    International Nuclear Information System (INIS)

    Kholmuminov, A.A.

    2008-06-01

    Key words:silk fibroin, dissolution, solution's model systems, gelation, orientational crystallization, optical polarization, longitudinal stream, α - β transition, structure formation, phase transformations, relaxation, anisotropy of swelling and desorption, thermo- and biodegradation. Subjects of the inquiry: silk fibroin is the main subject of investigation. Fibroin's solutions were obtained on the base of water and organic solvents, containing salts. Comparative investigations were carried out by using biosolution - secretion of silkworm, solutions of silk sericin, cotton cellulose, methylcellulose, polystyrene and (co) polycrylonitrile. Aim of the inquiry: the elucidation of the regularities of silk fibroin anisotropic structures formation in the direct generation of orientational ordering in solutions taking into account of influences of its the molecular structures, configuration information, α - β conformational transformations, and development jointly using polarization-optical and hydrodynamic methods to control of structure formation. And also definition of possibility fields for use biopolymers anisotropic structure formation principles. Method of inquiry: birefringence, dispersion optical rotation, circular dichroism, polarization- ultramicroscope, ultracentrifuge, viscosimetry, potentiometry, differential thermal analysis, chromatography, x-ray analysis, spectroscopy. The results achieved and their novelty: the physical regularity amorphous-crystalline fibroin dissolutions in salt-containing solvents based on chains melting, distribution and redistribution were recognized; fibroin statistical parameters, molecular-mass and conformational characteristics were established; It was shown that fibroin molecules turned into fully uncoiled and oriented state with the breakdown decay of α-spiral chain sections by I type phase transition mechanism, but in oriented state with α-spiral conservation by II type transition; the presence of longitudinal field

  7. A practice-driven systematic review of dependency analysis solutions

    NARCIS (Netherlands)

    Callo Arias, Trosky B.; Spek, Pieter van der; Avgeriou, Paris

    2011-01-01

    When following architecture-driven strategies to develop large software-intensive systems, the analysis of the dependencies is not an easy task. In this paper, we report a systematic literature review on dependency analysis solutions. Dependency analysis concerns making dependencies due to

  8. The GIS and data solution for advanced business analysis

    OpenAIRE

    RADUT Carmen

    2009-01-01

    The GIS Business Analyst is a suite of Geographic Information System (GIS)-enabled tools, wizards, and data that provides business professionals with a complete solution for site evaluation, selective customer profiling, and trade area market analysis. Running simple reports, mapping the results, and performing complex probability models are among the capabilities The GIS Business Analyst offers in one affordable desktop analysis solution. Data and analyses produced by The GIS Business Analys...

  9. Comparative Analysis of the Main Business Intelligence Solutions

    OpenAIRE

    Alexandra RUSANEANU

    2013-01-01

    Nowadays, Business Intelligence solutions are the main tools for analyzing and monitoring the company’s performance at any organizational level. This paper presents a comparative analysis of the most powerful Business Intelligence solutions using a set of technical features such as infrastructure of the platform, development facilities, complex analysis tools, interactive dashboards and scorecards, mobile integration and complex implementation of performance management methodologies.

  10. Problems and worked solutions in vector analysis

    CERN Document Server

    Shorter, LR

    2014-01-01

    ""A handy book like this,"" noted The Mathematical Gazette, ""will fill a great want."" Devoted to fully worked out examples, this unique text constitutes a self-contained introductory course in vector analysis for undergraduate and graduate students of applied mathematics.Opening chapters define vector addition and subtraction, show how to resolve and determine the direction of two or more vectors, and explain systems of coordinates, vector equations of a plane and straight line, relative velocity and acceleration, and infinitely small vectors. The following chapters deal with scalar and vect

  11. FINITE ELEMENT ANALYSIS OF STRUCTURES

    Directory of Open Access Journals (Sweden)

    PECINGINA OLIMPIA-MIOARA

    2015-05-01

    Full Text Available The application of finite element method is analytical when solutions can not be applied for deeper study analyzes static, dynamic or other types of requirements in different points of the structures .In practice it is necessary to know the behavior of the structure or certain parts components of the machine under the influence of certain factors static and dynamic . The application of finite element in the optimization of components leads to economic growth , to increase reliability and durability organs studied, thus the machine itself.

  12. Supercooling of aqueous dimethylsulfoxide solution at normal and high pressures: Evidence for the coexistence of phase-separated aqueous dimethylsulfoxide solutions of different water structures

    Science.gov (United States)

    Kanno, H.; Kajiwara, K.; Miyata, K.

    2010-05-01

    Supercooling behavior of aqueous dimethylsulfoxide (DMSO) solution was investigated as a function of DMSO concentration and at high pressures. A linear relationship was observed for TH (homogeneous ice nucleation temperature) and Tm (melting temperature) for the supercooling of aqueous DMSO solution at normal pressure. Analysis of the DTA (differential thermal analysis) traces for homogeneous ice crystallization in the bottom region of the TH curve for a DMSO solution of R =20 (R: moles of water/moles of DMSO) at high pressures supported the contention that the second critical point (SCP) of liquid water should exist at Pc2=˜200 MPa and at Tc2pressure of SCP, Tc2: temperature of SCP). The presence of two TH peaks for DMSO solutions (R =15, 12, and 10) suggests that phase separation occurs in aqueous DMSO solution (R ≤15) at high pressures and low temperatures (pressure dependence of the two TH curves for DMSO solutions of R =10 and 12 indicates that the two phase-separated components in the DMSO solution of R =10 have different liquid water structures [LDL-like and HDL-like structures (LDL: low-density liquid water, HDL: high-density liquid water)] in the pressure range of 120-230 MPa.

  13. EXAFS analysis of cations distribution in structure of Co{sub 1−x}Ni{sub x}Fe{sub 2}O{sub 4} nanoparticles obtained by hydrothermal method in aloe vera extract solution

    Energy Technology Data Exchange (ETDEWEB)

    Wongpratat, Unchista [Materials Science and Nanotechnology Program, Faculty of Science, Khon Kaen University, Khon Kaen 40002 (Thailand); Maensiri, Santi [School of Physics, Institute of Science, Suranaree University, Nakhonratchasima 30000 (Thailand); Swatsitang, Ekaphan, E-mail: ekaphan@kku.ac.th [Materials Science and Nanotechnology Program, Faculty of Science, Khon Kaen University, Khon Kaen 40002 (Thailand); Integrated Nanotechnology Research Center, Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen 40002 Thailand (Thailand)

    2016-09-01

    Graphical abstract: It is obvious from the M–H curves at room temperature of Co{sub 1−x}Ni{sub x}Fe{sub 2}O{sub 4} (x = 0, 0.25, 0.50, 0.75 and 1.0) nanoparticles that partially substitution of the lower Bohr magneton (2 μ{sub B}) and smaller atomic radii (0.55 Å at A site, 0.69 Å at B site) of Ni{sup 2+} ions on the higher Bohr magneton (3 μ{sub B}) and larger atomic radii (0.58 Å at A site, 0.74 Å at B site) of Co{sup 2+} ions can increase the saturation magnetization (M{sub s}) of sample with x = 0.75 to approximately 1.4 times of sample with x = 0, due to the increase of the aspect ratio (surface to volume) of nanoparticles, as a result of particle size decreasing from 37.03 to 12.63 nm. In addition to this, the ferrimagnetic behavior of CoFe{sub 2}O{sub 4} has been changed to superparamagnetic behavior with the dramatic decrease of the coercivity from 1365.60 to 63.15 Oe. - Highlights: • Magnetic behavior of Co{sub 1−x}Ni{sub x}Fe{sub 2}O{sub 4} NPs depends on Ni content and size of NPs. • Distribution of Co{sup 2+} and Ni{sup 2+} ions in the structure results in the increase of M{sub s}. • Superparamagnetic behavior is observed with increasing of the aspect ratio. • M{sub s} is increased by a factor 1.4 to a value of 57.57 emu/g in Co{sub 0.25}Ni{sub 0.75}Fe{sub 2}O{sub 4}. • H{sub c} is decreased by a factor 20 to a value of 63.15 Oe in Co{sub 0.25}Ni{sub 0.75}Fe{sub 2}O{sub 4}. - Abstract: Effect of cations distribution upon EXAFS analysis on magnetic properties of Co{sub 1−x}Ni{sub x}Fe{sub 2}O{sub 4} (x = 0, 0.25, 0.50, 0.75 and 1.0) nanoparticles prepared by the hydrothermal method in aloe vera extract solution were studied. XRD analysis confirmed a pure phase of cubic spinel ferrite of all samples. Changes in lattice parameter and particle size depended on the Ni content with partial substitution and site distributions of Co{sup 2+}, Ni{sup 2+} ions of different ionic radii at both tetrahedral and octahedral sites in the

  14. EXAFS analysis of cations distribution in structure of Co_1_−_xNi_xFe_2O_4 nanoparticles obtained by hydrothermal method in aloe vera extract solution

    International Nuclear Information System (INIS)

    Wongpratat, Unchista; Maensiri, Santi; Swatsitang, Ekaphan

    2016-01-01

    Graphical abstract: It is obvious from the M–H curves at room temperature of Co_1_−_xNi_xFe_2O_4 (x = 0, 0.25, 0.50, 0.75 and 1.0) nanoparticles that partially substitution of the lower Bohr magneton (2 μ_B) and smaller atomic radii (0.55 Å at A site, 0.69 Å at B site) of Ni"2"+ ions on the higher Bohr magneton (3 μ_B) and larger atomic radii (0.58 Å at A site, 0.74 Å at B site) of Co"2"+ ions can increase the saturation magnetization (M_s) of sample with x = 0.75 to approximately 1.4 times of sample with x = 0, due to the increase of the aspect ratio (surface to volume) of nanoparticles, as a result of particle size decreasing from 37.03 to 12.63 nm. In addition to this, the ferrimagnetic behavior of CoFe_2O_4 has been changed to superparamagnetic behavior with the dramatic decrease of the coercivity from 1365.60 to 63.15 Oe. - Highlights: • Magnetic behavior of Co_1_−_xNi_xFe_2O_4 NPs depends on Ni content and size of NPs. • Distribution of Co"2"+ and Ni"2"+ ions in the structure results in the increase of M_s. • Superparamagnetic behavior is observed with increasing of the aspect ratio. • M_s is increased by a factor 1.4 to a value of 57.57 emu/g in Co_0_._2_5Ni_0_._7_5Fe_2O_4. • H_c is decreased by a factor 20 to a value of 63.15 Oe in Co_0_._2_5Ni_0_._7_5Fe_2O_4. - Abstract: Effect of cations distribution upon EXAFS analysis on magnetic properties of Co_1_−_xNi_xFe_2O_4 (x = 0, 0.25, 0.50, 0.75 and 1.0) nanoparticles prepared by the hydrothermal method in aloe vera extract solution were studied. XRD analysis confirmed a pure phase of cubic spinel ferrite of all samples. Changes in lattice parameter and particle size depended on the Ni content with partial substitution and site distributions of Co"2"+, Ni"2"+ ions of different ionic radii at both tetrahedral and octahedral sites in the crystal structure. Particle sizes of samples estimated by TEM images were found to be in the range of 10.87–62.50 nm. The VSM results at room

  15. The analysis of cracked structures

    International Nuclear Information System (INIS)

    Davidson, I.

    1974-01-01

    A brief review of the general problem of stable crack systems in many classes of structures, notably reinforced concrete structures, is made. Very simple methods of analysis are derived and some elaboration is described, as well as methods of optimising the calculations. Analytical methods are compared with experiments

  16. Photometric estimation of plutonium in product solutions and acid waste solutions using flow injection analysis technique

    International Nuclear Information System (INIS)

    Dhas, A.J.A.; Dharmapurikar, G.R.; Kumaraguru, K.; Vijayan, K.; Kapoor, S.C.; Ramanujam, A.

    1995-01-01

    Flow injection analysis technique is employed for the measurement of plutonium concentrations in product nitrate solutions by measuring the absorbance of Pu(III) at 565 nm and of Pu(IV) at 470 nm, using a Metrohm 662 photometer, with a pyrex glass tube of 2 nm (ID) inserted in the light path of the detector serving as a flow cell. The photometer detector never comes in contact with radioactive solution. In the case of acid waste solutions Pu is first purified by extraction chromatography with 2-ethyl hexyl hydrogen 2 ethyl hexyl phosphonate (KSM 17)- chromosorb and the Pu in the eluate in complexed with Arsenazo III followed by the measured of absorbance at 665 nm. Absorbance of reference solutions in the desired concentration ranges are measured to calibrate the system. The results obtained agree with the reference values within ±2.0%. (author). 3 refs., 1 tab

  17. Fouling of Structured Surfaces during Pool Boiling of Aqueous Solutions

    International Nuclear Information System (INIS)

    Esawy, M.

    2011-01-01

    Bubble characteristics in terms of density, size, frequency and motion are key factors that contribute to the superiority of nucleate pool boiling over the other modes of heat transfer. Nevertheless, if heat transfer occurs in an environment which is prone to fouling, the very same parameters may lead to accelerated deposit formation due to concentration effects beneath the growing bubbles. This has led heat exchanger designers frequently to maintain the surface temperature below the boiling point if fouling occurs, e.g. in thermal seawater desalination plants. The present study investigates the crystallization fouling of various structured surfaces during nucleate pool boiling of CaSO 4 solutions to shed light into their fouling behaviour compared with that of plain surfaces for the same operating conditions. As for the experimental part, a comprehensive set of clean and fouling experiments was performed rigorously. The structured tubes included low finned tubes of different fin densities, heights and materials and re-entrant cavity Turbo-B tube types.The fouling experiments were carried out at atmospheric pressure for different heat fluxes ranging from 100 to 300 k W/m 2 and CaSO 4 concentrations of 1.2 and 1.6 g/L. For the sake of comparison, similar runs were performed on plain stainless steel and copper tubes.Overall for the finned tubes, the experimental results showed a significant reduction of fouling resistances of up to 95% compared to those of the stainless steel and copper plain tubes. In addition, the scale formation that occurred on finned tubes was primarily a scattered and thin crystalline layer which differs significantly from those of plain tubes which suffered from a thick and homogenous layer of deposit with strong adhesion. Higher fin densities and lower fin heights always led to better antifouling performance for all investigated finned tubes. It was also shown that the surface material strongly affects the scale formation of finned tubes i

  18. Directional approach to spatial structure of solutions to the Navier–Stokes equations in the plane

    International Nuclear Information System (INIS)

    Konieczny, P; Mucha, P B

    2011-01-01

    We investigate a steady flow of incompressible fluid in the plane. The motion is governed by the Navier–Stokes equations with prescribed velocity u ∞ at infinity. The main result shows the existence of unique solutions for arbitrary force, provided sufficient largeness of u ∞ . Furthermore a spatial structure of the solution is obtained in comparison with the Oseen flow. A key element of our new approach is based on a setting which treats the direction of the flow as the time direction. The analysis is done in the framework of the Fourier transform taken in one (perpendicular) direction and a special choice of function spaces which take into account the inhomogeneous character of the symbol of the Oseen system. From that point of view our technique can be used as an effective tool in examining spatial asymptotics of solutions to other systems modelled by elliptic equations

  19. Spacetime structure of static solutions in Gauss-Bonnet gravity: Neutral case

    International Nuclear Information System (INIS)

    Torii, Takashi; Maeda, Hideki

    2005-01-01

    We study the spacetime structures of the static solutions in the n-dimensional Einstein-Gauss-Bonnet-Λ system systematically. We assume the Gauss-Bonnet coefficient α is non-negative and a cosmological constant is either positive, zero, or negative. The solutions have the (n-2)-dimensional Euclidean submanifold, which is the Einstein manifold with the curvature k=1, 0, and -1. We also assume 4α-tilde/l 2 ≤1, where l is the curvature radius, in order for the sourceless solution (M=0) to be defined. The general solutions are classified into plus and minus branches. The structures of the center, horizons, infinity, and the singular point depend on the parameters α, l 2 , k, M, and branches complicatedly so that a variety of global structures for the solutions are found. In our analysis, the M-tilde-r diagram is used, which makes our consideration clear and enables easy understanding by visual effects. In the plus branch, all the solutions have the same asymptotic structure at infinity as that in general relativity with a negative cosmological constant. For the negative-mass parameter, a new type of singularity called the branch singularity appears at nonzero finite radius r=r b >0. The divergent behavior around the singularity in Gauss-Bonnet gravity is milder than that around the central singularity in general relativity. There are three types of horizons: inner, black hole, and cosmological. In the k=1,0 cases, the plus-branch solutions do not have any horizon. In the k=-1 case, the radius of the horizon is restricted as r h h >√(2α-tilde)) in the plus (minus) branch. The black hole solution with zero or negative mass exists in the plus branch even for the zero or positive cosmological constant. There is also the extreme black hole solution with positive mass. We briefly discuss the effect of the Gauss-Bonnet corrections on black hole formation in a collider and the possibility of the violation of the third law of the black hole thermodynamics

  20. The spectroscopy and structure of some lanthanide chlorides in amide solutions

    International Nuclear Information System (INIS)

    Legendziewicz, J.; Bukietynska, K; Jezowsky-Trzebiatowska, B.

    1974-01-01

    The absorption spectra of Pr, Nd, Ho, and Er anhydrous and hydrated chlorides in formamide, methyl-, dimethyl-, and diethylformamide solutions have been investigated in the range of 8000 - 4200 cm -1 . By the Judd-Oefelt method of intensity analysis and by calculating the nepheloauxetic effect, the first coordination sphere of lanthanide ions and the approximate symmetry of amide solvates of anhydrous and hydrated lanthanide chlorides were determined. A difference between symmetry and coordination numbers for light and heavy lanthanide solvates has been found. Some considerations regarding the structure of lanthanide solvates and structure of amide molecules have been made. (B.T.)

  1. a Procedural Solution to Model Roman Masonry Structures

    Science.gov (United States)

    Cappellini, V.; Saleri, R.; Stefani, C.; Nony, N.; De Luca, L.

    2013-07-01

    The paper will describe a new approach based on the development of a procedural modelling methodology for archaeological data representation. This is a custom-designed solution based on the recognition of the rules belonging to the construction methods used in roman times. We have conceived a tool for 3D reconstruction of masonry structures starting from photogrammetric surveying. Our protocol considers different steps. Firstly we have focused on the classification of opus based on the basic interconnections that can lead to a descriptive system used for their unequivocal identification and design. Secondly, we have chosen an automatic, accurate, flexible and open-source photogrammetric pipeline named Pastis Apero Micmac - PAM, developed by IGN (Paris). We have employed it to generate ortho-images from non-oriented images, using a user-friendly interface implemented by CNRS Marseille (France). Thirdly, the masonry elements are created in parametric and interactive way, and finally they are adapted to the photogrammetric data. The presented application, currently under construction, is developed with an open source programming language called Processing, useful for visual, animated or static, 2D or 3D, interactive creations. Using this computer language, a Java environment has been developed. Therefore, even if the procedural modelling reveals an accuracy level inferior to the one obtained by manual modelling (brick by brick), this method can be useful when taking into account the static evaluation on buildings (requiring quantitative aspects) and metric measures for restoration purposes.

  2. Ionic structure of solutions of alkali metals and molten salts

    International Nuclear Information System (INIS)

    Chabrier, G.; Senatore, G.; Tosi, M.P.

    1982-02-01

    Neutron diffraction patterns from K-KCl and Rb-RbBr liquid solutions at various compositions are examined in an ionic-mixture model which neglects screening and aggregation due to the metallic electrons. The main feature of the observed diffraction patterns for wave number k above roughly 1A -1 are accounted for by the model. The approach to the metal-rich end of the phase diagram is analyzed in detail from different viewpoints in the K-KCl system. Short-range correlations of the potassium ions are described in this region by a metallic radius deduced from properties of the pure liquid metal, but a simple expanded-metal model must be supplemented by the assumption that considerable disorder is introduced in its structure by the halogen ions. Features of short-range ordering in the salt-rich region that are implied by a shoulder on the high-k side of the main peak in the diffraction pattern are also commented upon. (author)

  3. A PROCEDURAL SOLUTION TO MODEL ROMAN MASONRY STRUCTURES

    Directory of Open Access Journals (Sweden)

    V. Cappellini

    2013-07-01

    Full Text Available The paper will describe a new approach based on the development of a procedural modelling methodology for archaeological data representation. This is a custom-designed solution based on the recognition of the rules belonging to the construction methods used in roman times. We have conceived a tool for 3D reconstruction of masonry structures starting from photogrammetric surveying. Our protocol considers different steps. Firstly we have focused on the classification of opus based on the basic interconnections that can lead to a descriptive system used for their unequivocal identification and design. Secondly, we have chosen an automatic, accurate, flexible and open-source photogrammetric pipeline named Pastis Apero Micmac – PAM, developed by IGN (Paris. We have employed it to generate ortho-images from non-oriented images, using a user-friendly interface implemented by CNRS Marseille (France. Thirdly, the masonry elements are created in parametric and interactive way, and finally they are adapted to the photogrammetric data. The presented application, currently under construction, is developed with an open source programming language called Processing, useful for visual, animated or static, 2D or 3D, interactive creations. Using this computer language, a Java environment has been developed. Therefore, even if the procedural modelling reveals an accuracy level inferior to the one obtained by manual modelling (brick by brick, this method can be useful when taking into account the static evaluation on buildings (requiring quantitative aspects and metric measures for restoration purposes.

  4. Structural analysis of NPP components and structures

    International Nuclear Information System (INIS)

    Saarenheimo, A.; Keinaenen, H.; Talja, H.

    1998-01-01

    Capabilities for effective structural integrity assessment have been created and extended in several important cases. In the paper presented applications deal with pressurised thermal shock loading, PTS, and severe dynamic loading cases of containment, reinforced concrete structures and piping components. Hydrogen combustion within the containment is considered in some severe accident scenarios. Can a steel containment withstand the postulated hydrogen detonation loads and still maintain its integrity? This is the topic of Chapter 2. The following Chapter 3 deals with a reinforced concrete floor subjected to jet impingement caused by a postulated rupture of a near-by high-energy pipe and Chapter 4 deals with dynamic loading resistance of the pipe lines under postulated pressure transients due to water hammer. The reliability of the structural integrity analysing methods and capabilities which have been developed for application in NPP component assessment, shall be evaluated and verified. The resources available within the RATU2 programme alone cannot allow performing of the large scale experiments needed for that purpose. Thus, the verification of the PTS analysis capabilities has been conducted by participation in international co-operative programmes. Participation to the European Network for Evaluating Steel Components (NESC) is the topic of a parallel paper in this symposium. The results obtained in two other international programmes are summarised in Chapters 5 and 6 of this paper, where PTS tests with a model vessel and benchmark assessment of a RPV nozzle integrity are described. (author)

  5. Problems and their solutions in practical application of Eurocodes in seismic design of RC structures

    Directory of Open Access Journals (Sweden)

    Milev Jordan

    2016-01-01

    Full Text Available The main purpose of the paper is to present practical application of Eurocodes in the field of RC structures design. The selected examples represent the main problems in practical application of Eurocodes for seismic analysis and design of RC Structures in Bulgarian construction practice. The analysis is focused on some structural and economic problems as well as on some contradictions in Eurocode 8 itself. Special attention is paid to the practical solution of the following problems: recognition of torsionally flexible systems, stiffness reduction of RC elements for linear analysis dimensions and detailing of confined boundary areas of shear walls, detailing of wall structures, etc. Those problems appear during the practical design of some buildings in Bulgaria. Several proposals for solving some problems defined in the paper are presented through some practical examples. Some conclusions are made for further application of Eurocode 8 in the design and construction practice. The importance of some rules and procedures in Eurocode 8 is supported by the examples of damaged RC members during the past earthquakes. The problems of Eurocode 8 and their solutions are illustrated through the experience of Bulgarian construction practice.

  6. On numerical solution of Burgers' equation by homotopy analysis method

    International Nuclear Information System (INIS)

    Inc, Mustafa

    2008-01-01

    In this Letter, we present the Homotopy Analysis Method (shortly HAM) for obtaining the numerical solution of the one-dimensional nonlinear Burgers' equation. The initial approximation can be freely chosen with possible unknown constants which can be determined by imposing the boundary and initial conditions. Convergence of the solution and effects for the method is discussed. The comparison of the HAM results with the Homotopy Perturbation Method (HPM) and the results of [E.N. Aksan, Appl. Math. Comput. 174 (2006) 884; S. Kutluay, A. Esen, Int. J. Comput. Math. 81 (2004) 1433; S. Abbasbandy, M.T. Darvishi, Appl. Math. Comput. 163 (2005) 1265] are made. The results reveal that HAM is very simple and effective. The HAM contains the auxiliary parameter h, which provides us with a simple way to adjust and control the convergence region of solution series. The numerical solutions are compared with the known analytical and some numerical solutions

  7. Understanding of electrochemical and structural changes of polypyrrole/polyethylene glycol composite films in aqueous solution

    International Nuclear Information System (INIS)

    Pirvu, Cristian; Manole, Claudiu Constantin; Stoian, Andrei Bogdan; Demetrescu, Ioana

    2011-01-01

    Highlights: → Electrochemical monitoring of PPy and PPy-PEG films over immersion time. → Electrochemical and surface analysis showed that PEG improves the stability of PPy films. → Mott-Schottky analysis reveals p-type conductance for both films. → In situ AFM analysis sustains electrochemical behaviour. → A model of PPy and PPy-PEG films behaviour during immersion was elaborated. - Abstract: Electrochemical monitoring of electrical and structural changes of both PPy and PPy-PEG films electrochemical deposited, in order to highlight if the structural stability offered by PEG has an influence on electrical properties and stability in aqueous solution over immersion time was investigated. Electrochemical analysis suggests that PPy-PEG film inserts cations easier than PPy film for a short immersion time probably due to ability of PEG to form complexes with metal cations. The FTIR spectra showed that the PEG incorporation decreases the rate of PPy overoxidation probably by restraining the electron release and by rendering O 2 inaccessible to PPy. Mott-Schottky analysis based on capacitance measurement reveal p-type conductance for both films. The in situ AFM analysis sustains electrochemical behaviour and has permitted elaboration of a model of PPy and PPy-PEG films behaviour during immersion in testing solution.

  8. Understanding of electrochemical and structural changes of polypyrrole/polyethylene glycol composite films in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Pirvu, Cristian, E-mail: c_pirvu@chim.pub.ro [University Polytechnic of Bucharest, Faculty of Applied Chemistry and Materials Science, 1-7 Polizu, 011061 Bucharest (Romania); Manole, Claudiu Constantin; Stoian, Andrei Bogdan; Demetrescu, Ioana [University Polytechnic of Bucharest, Faculty of Applied Chemistry and Materials Science, 1-7 Polizu, 011061 Bucharest (Romania)

    2011-11-30

    Highlights: > Electrochemical monitoring of PPy and PPy-PEG films over immersion time. > Electrochemical and surface analysis showed that PEG improves the stability of PPy films. > Mott-Schottky analysis reveals p-type conductance for both films. > In situ AFM analysis sustains electrochemical behaviour. > A model of PPy and PPy-PEG films behaviour during immersion was elaborated. - Abstract: Electrochemical monitoring of electrical and structural changes of both PPy and PPy-PEG films electrochemical deposited, in order to highlight if the structural stability offered by PEG has an influence on electrical properties and stability in aqueous solution over immersion time was investigated. Electrochemical analysis suggests that PPy-PEG film inserts cations easier than PPy film for a short immersion time probably due to ability of PEG to form complexes with metal cations. The FTIR spectra showed that the PEG incorporation decreases the rate of PPy overoxidation probably by restraining the electron release and by rendering O{sub 2} inaccessible to PPy. Mott-Schottky analysis based on capacitance measurement reveal p-type conductance for both films. The in situ AFM analysis sustains electrochemical behaviour and has permitted elaboration of a model of PPy and PPy-PEG films behaviour during immersion in testing solution.

  9. Preliminary Analysis and Selection of Mooring Solution Candidates

    DEFF Research Database (Denmark)

    Thomsen, Jonas Bjerg; Delaney, Martin

    This report covers a preliminary analysis of mooring solutions candidates for four large floating wave energy converters. The work is part of the EUDP project “Mooring Solutions for Large Wave Energy Converters” and is the outcome of "Work Package 3: Preliminary Analysis". The report further...... compose the "Milestone 4: Report on results of preliminary analysis and selection of final candidates. The report is produced by Aalborg University with input from the partner WECs Floating Power Plant, KNSwing, LEANCON and Wave Dragon. Tension Technology International (TTI) has provided a significant...

  10. Complex structure of Kerr geometry and rotating 'photon rocket' solutions

    International Nuclear Information System (INIS)

    Burinskii, Alexander

    2003-01-01

    In the frame of the Kerr-Schild approach, we obtain a generalization of the Kerr solution to a nonstationary case corresponding to a rotating source moving with arbitrary acceleration. Similar to the Kerr solution, the solutions obtained have geodesic and shearfree principal null congruence. The current parameters of the solutions are determined by a complex retarded-time construction via a given complex worldline of source. The real part of the complex worldline defines the values of the boost and acceleration while the imaginary part controls the rotation. The acceleration of the source is accompanied by lightlike radiation along the principal null congruence. The solutions obtained generalize to the rotating case the known Kinnersley class of the 'photon rocket' solutions

  11. Analysis of Quadratic Diophantine Equations with Fibonacci Number Solutions

    Science.gov (United States)

    Leyendekkers, J. V.; Shannon, A. G.

    2004-01-01

    An analysis is made of the role of Fibonacci numbers in some quadratic Diophantine equations. A general solution is obtained for finding factors in sums of Fibonacci numbers. Interpretation of the results is facilitated by the use of a modular ring which also permits extension of the analysis.

  12. Acquisition and Analysis of Data from High Concentration Solutions

    KAUST Repository

    Besong, Tabot M.D.

    2016-05-13

    The problems associated with ultracentrifugal analysis of macromolecular solutions at high (>10 mg/ml) are reviewed. Especially for the case of solutes which are non-monodisperse, meaningful results are not readily achievable using sedimentation velocity approaches. It is shown however by both simulation and analysis of practical data that using a modified form of an algorithm (INVEQ) published in other contexts, sedimentation equilibrium (SE) profiles can be analysed successfully, enabling topics such as oligomer presence or formation to be defined.To achieve this, it is necessary to employ an approach in which the solution density, which in an SE profile is radius-dependent, is taken into consideration. Simulation suggests that any reasonable level of solute concentration can be analysed.

  13. Acquisition and Analysis of Data from High Concentration Solutions

    KAUST Repository

    Besong, Tabot M.D.; Rowe, Arthur J.

    2016-01-01

    The problems associated with ultracentrifugal analysis of macromolecular solutions at high (>10 mg/ml) are reviewed. Especially for the case of solutes which are non-monodisperse, meaningful results are not readily achievable using sedimentation velocity approaches. It is shown however by both simulation and analysis of practical data that using a modified form of an algorithm (INVEQ) published in other contexts, sedimentation equilibrium (SE) profiles can be analysed successfully, enabling topics such as oligomer presence or formation to be defined.To achieve this, it is necessary to employ an approach in which the solution density, which in an SE profile is radius-dependent, is taken into consideration. Simulation suggests that any reasonable level of solute concentration can be analysed.

  14. Dual Solutions for Nonlinear Flow Using Lie Group Analysis.

    Directory of Open Access Journals (Sweden)

    Muhammad Awais

    Full Text Available `The aim of this analysis is to investigate the existence of the dual solutions for magnetohydrodynamic (MHD flow of an upper-convected Maxwell (UCM fluid over a porous shrinking wall. We have employed the Lie group analysis for the simplification of the nonlinear differential system and computed the absolute invariants explicitly. An efficient numerical technique namely the shooting method has been employed for the constructions of solutions. Dual solutions are computed for velocity profile of an upper-convected Maxwell (UCM fluid flow. Plots reflecting the impact of dual solutions for the variations of Deborah number, Hartman number, wall mass transfer are presented and analyzed. Streamlines are also plotted for the wall mass transfer effects when suction and blowing situations are considered.

  15. Analysis Of The Reactivity Of Radpro Solution With Cotton Rags

    International Nuclear Information System (INIS)

    Marusich, R.M.

    2009-01-01

    Rags containing RadPro(reg s ign) solution will be generated during the decontamination of the Plutonium Finishing Plant (PFP). Under normal conditions, the rags will be neutralized with sodium carbonate prior to placing in the drums. The concern with RadPro solutions and cotton rags is that some of the RadPro solutions contain nitric acid. Under the right conditions, nitric acid and cotton rags exothermically react. The concern is, will RadPro solutions react with cotton rags exothermically? The potential for a runaway reaction for any of the RadPro solutions used was studied in Section 5.2 of PNNL-15410, Thermal Stability Studies of Candidate Decontamination Agents for Hanford's Plutonium Finishing Plant Plutonium-Contaminated Gloveboxes. This report shows the thermal behavior of cotton rags having been saturated in one of the various neutralized and non-neutralized RadPro solutions. The thermal analysis was performed using thermogravimetric Analysis (TGA), Differential Thermal Analysis (DTA) and Accelerating Rate Calorimetry (ARC).

  16. Integrated piping structural analysis system

    International Nuclear Information System (INIS)

    Motoi, Toshio; Yamadera, Masao; Horino, Satoshi; Idehata, Takamasa

    1979-01-01

    Structural analysis of the piping system for nuclear power plants has become larger in scale and in quantity. In addition, higher quality analysis is regarded as of major importance nowadays from the point of view of nuclear plant safety. In order to fulfill to the above requirements, an integrated piping structural analysis system (ISAP-II) has been developed. Basic philosophy of this system is as follows: 1. To apply the date base system. All information is concentrated. 2. To minimize the manual process in analysis, evaluation and documentation. Especially to apply the graphic system as much as possible. On the basis of the above philosophy four subsystems were made. 1. Data control subsystem. 2. Analysis subsystem. 3. Plotting subsystem. 4. Report subsystem. Function of the data control subsystem is to control all information of the data base. Piping structural analysis can be performed by using the analysis subsystem. Isometric piping drawing and mode shape, etc. can be plotted by using the plotting subsystem. Total analysis report can be made without the manual process through the reporting subsystem. (author)

  17. Local structure of Th1-xMO2 solid solutions (M = U, Pu)

    International Nuclear Information System (INIS)

    Hubert, S.; Heisbourg, G.; Moisy, Ph.; Dacheux, N.; Purans, J.E.

    2004-01-01

    X-ray absorption spectroscopy of Th 1-x U x O 2 and Th 1-x Pu x O 2 solid solutions was carried out on the Th, U L 3 -edges, and Pu L 3 edge to study the local structure environment of actinide mixed oxides. Various compositions of Th 1-x M x O 2 solid solutions have been prepared through the coprecipitation of the mixed oxalates from chloride or nitrate solutions: x = 0.11, 0.24, 0.37, 0.53, 0.67, 0.81, 0.91 and 1 for Th 1-x U x O 2 , and x = 0.13, 0.32, 0.66 and 1 for Th 1-x Pu x O 2 . They were characterized using X- ray diffraction. XRD analysis allowed to confirm that the variation of the lattice parameters varies linearly with the composition between the end members, suggesting that the atomic volume was conserved regardless of the details of the local distortions of the lattice, following the Vegard's law. Extending X-ray absorption fine structure (EXAFS) provides a direct characterization of the local distortions present in solid solutions. We found that opposite to the lattice parameter obtained by XRD, the interatomic distances given by EXAFS do not follow completely to neither the Vegard's law nor the virtual crystal approximation (VCA). However, the average lattice parameter obtained from EXAFS data for the first and the second shells agrees well with the one calculated from XRD data. (authors)

  18. High density liquid structure enhancement in glass forming aqueous solution of LiCl

    Science.gov (United States)

    Camisasca, G.; De Marzio, M.; Rovere, M.; Gallo, P.

    2018-06-01

    We investigate using molecular dynamics simulations the dynamical and structural properties of LiCl:6H2O aqueous solution upon supercooling. This ionic solution is a glass forming liquid of relevant interest in connection with the study of the anomalies of supercooled water. The LiCl:6H2O solution is easily supercooled and the liquid state can be maintained over a large decreasing temperature range. We performed simulations from ambient to 200 K in order to investigate how the presence of the salt modifies the behavior of supercooled water. The study of the relaxation time of the self-density correlation function shows that the system follows the prediction of the mode coupling theory and behaves like a fragile liquid in all the range explored. The analysis of the changes in the water structure induced by the salt shows that while the salt preserves the water hydrogen bonds in the system, it strongly affects the tetrahedral hydrogen bond network. Following the interpretation of the anomalies of water in terms of a two-state model, the modifications of the oxygen radial distribution function and the angular distribution function of the hydrogen bonds in water indicate that LiCl has the role of enhancing the high density liquid component of water with respect to the low density component. This is in agreement with recent experiments on aqueous ionic solutions.

  19. Statistical Investigation on Coherent Vortex Structure in Turbulent Drag Reducing Channel Flow with Blown Polymer Solution

    International Nuclear Information System (INIS)

    Ishitsuka, Shota; Motozawa, Masaaki; Kawaguchi, Yasuo; Iwamoto, Kaoru; Ando, Hirotomo; Senda, Tetsuya

    2011-01-01

    Coherent vortex structure in turbulent drag-reducing channel flow with blown polymer solution from the wall was investigated. As a statistical analysis, we carried out Galilean decomposition, swirling strength and linear stochastic estimation of the PIV data obtained by the PIV measurement in x – y plane. Reynolds number based on bulk velocity and channel height was set to 40000. As a result, the angle of shear layer that cleared up by using Galilean decomposition becomes small in the drag-reducing flow. Q3 events were observed near the shear layer. In addition, as a result of linear stochastic estimation (LSE) based on swirling strength, we confirmed that the velocity under the vortex core is strong in the water flow. This result shows Q2 (ejection) are dominant in the water flow. However, in the drag-reducing flow with blown polymer solution, the velocity above the vortex core become strong, that is, Q4 (sweep) events are relatively strong around the vortex core. This is the result of Q4 events to come from the channel center region because the polymer solution does not exist in this region. The typical structure like this was observed in the drag -reducing flow with blown polymer solution from the wall.

  20. Stability analysis of the Peregrine solution via squared eigenfunctions

    Science.gov (United States)

    Schober, C. M.; Strawn, M.

    2017-10-01

    A preliminary numerical investigation involving ensembles of perturbed initial data for the Peregrine soliton (the lowest order rational solution of the nonlinear Schrödinger equation) indicates that it is unstable [16]. In this paper we analytically investigate the linear stability of the Peregrine soliton, appealing to the fact that the Peregrine solution can be viewed as the singular limit of a single mode spatially periodic breathers (SPB). The "squared eigenfunction" connection between the Zakharov-Shabat (Z-S) system and the linearized NLS equation is employed in the stability analysis. Specifically, we determine the eigenfunctions of the Z-S system associated with the Peregrine soliton and construct a family of solutions of the associated linearized NLS (about the Peregrine) in terms of quadratic products of components of the eigenfunctions (i.e., the squared eigenfunction). We find there exist solutions of the linearization that grow exponentially in time, thus showing the Peregrine soliton is linearly unstable.

  1. Solution processed pentacene thin films and their structural properties

    International Nuclear Information System (INIS)

    Tao Chunlan; Zhang Xuhui; Zhang Fujia; Liu Yiyang; Zhang Haoli

    2007-01-01

    The paper reported the solution process of pentacene thin films from organic solvent O-dichlorobenzene. The pentacene thin films obtained from different conditions were characterized by X-ray diffraction (XRD), optical microscopy, scanning electron microscopy (SEM), and UV-vis spectroscopy. The result shows that the pentacene solution was successfully obtained at a minimum temperature of 40 deg. C. The optimum temperature of forming pentacene thin films was 100 deg. C

  2. Structural analysis for LMFBR applications

    International Nuclear Information System (INIS)

    1983-01-01

    Firstly, we discuss the use of elastic analysis for structural design of LMFBR components. The elastic analysis methods have been used for structural design of the Fast Breeder Test Reactor as well as the proposed prototype Test Breeder Reactor. The design of Fast Breeder Test Reactor which is nearing completion is the same as that of Rapsodie. Nevertheless, the design had to he checked against the latest design codes available, namely the ASME Code case 1592. This paper however, is confined to Structural analysis of PFBR components. The problems faced in the design of some of the components, in particular, the inner vessel (plenum separator) are discussed. As far as design codes are concerned, we make use of ASME Code Section III and the Code Case N-47, for high temperature design. The problem faced in the use of these rules are also described along with the description of analysis. Studies in the field of cyclic loading include extension of Bree's breakdown and plastic cycling criteria for ratchet free operation to biaxial stress fields. In other fields, namely, inelastic analysis, piping analysis in the creep regime etc. we are only at a start

  3. Compositional Solution Space Quantification for Probabilistic Software Analysis

    Science.gov (United States)

    Borges, Mateus; Pasareanu, Corina S.; Filieri, Antonio; d'Amorim, Marcelo; Visser, Willem

    2014-01-01

    Probabilistic software analysis aims at quantifying how likely a target event is to occur during program execution. Current approaches rely on symbolic execution to identify the conditions to reach the target event and try to quantify the fraction of the input domain satisfying these conditions. Precise quantification is usually limited to linear constraints, while only approximate solutions can be provided in general through statistical approaches. However, statistical approaches may fail to converge to an acceptable accuracy within a reasonable time. We present a compositional statistical approach for the efficient quantification of solution spaces for arbitrarily complex constraints over bounded floating-point domains. The approach leverages interval constraint propagation to improve the accuracy of the estimation by focusing the sampling on the regions of the input domain containing the sought solutions. Preliminary experiments show significant improvement on previous approaches both in results accuracy and analysis time.

  4. Shakedown analysis of elastoplastic structures

    International Nuclear Information System (INIS)

    Koenig, J.A.

    1981-01-01

    Classical shakedown analysis rests on the assumptions of perfectly plastic, associative temperature-independent constitutive laws, negligible inertia and damping forces and negligible geometric effects. This paper provides a survey of the recent literature on the structural behaviour under variable repeated loads, with emphasis on the developments which relaxed some of the above assumptions, but preserved the character of generalization of limit analysis typical of the 'classical' shakedown theory and methods of analysis and design (in contrast to evolutive, step-by-step approaches of incremental plasticity). (orig.)

  5. Adaptive solution of some steady-state fluid-structure interaction problems

    International Nuclear Information System (INIS)

    Etienne, S.; Pelletier, D.

    2003-01-01

    This paper presents a general integrated and coupled formulation for modeling the steady-state interaction of a viscous incompressible flow with an elastic structure undergoing large displacements (geometric non-linearities). This constitutes an initial step towards developing a sensitivity analysis formulation for this class of problems. The formulation uses velocity and pressures as unknowns in a flow domain and displacements in the structural components. An interface formulation is presented that leads to clear and simple finite element implementation of the equilibrium conditions at the fluid-solid interface. Issues of error estimation and mesh adaptation are discussed. The adaptive formulation is verified on a problem with a closed form solution. It is then applied to a sample case for which the structure undergoes large displacements induced by the flow. (author)

  6. Solution structure and dynamics of C-terminal regulatory domain of Vibrio vulnificus extracellular metalloprotease

    Energy Technology Data Exchange (ETDEWEB)

    Yun, Ji-Hye; Kim, Heeyoun [Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Park, Jung Eun [Department of Biotechnology, College of Natural Sciences, Chosun University, Gwangju 501-759 (Korea, Republic of); Lee, Jung Sup, E-mail: jsplee@mail.chosun.ac.kr [Department of Biotechnology, College of Natural Sciences, Chosun University, Gwangju 501-759 (Korea, Republic of); Lee, Weontae, E-mail: wlee@spin.yonsei.ac.kr [Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of)

    2013-01-11

    Highlights: Black-Right-Pointing-Pointer We have determined solution structures of vEP C-terminal regulatory domain. Black-Right-Pointing-Pointer vEP C-ter100 has a compact {beta}-barrel structure with eight anti-parallel {beta}-strands. Black-Right-Pointing-Pointer Solution structure of vEP C-ter100 shares its molecular topology with that of the collagen-binding domain of collagenase. Black-Right-Pointing-Pointer Residues in the {beta}3 region of vEP C-ter100 might be important in putative ligand/receptor binding. Black-Right-Pointing-Pointer vEP C-ter100 interacts strongly with iron ion. -- Abstract: An extracellular metalloprotease (vEP) secreted by Vibrio vulnificus ATCC29307 is a 45-kDa proteolytic enzyme that has prothrombin activation and fibrinolytic activities during bacterial infection. The action of vEP could result in clotting that could serve to protect the bacteria from the host defense machinery. Very recently, we showed that the C-terminal propeptide (C-ter100), which is unique to vEP, is involved in regulation of vEP activity. To understand the structural basis of this function of vEP C-ter100, we have determined the solution structure and backbone dynamics using multidimensional nuclear magnetic resonance spectroscopy. The solution structure shows that vEP C-ter100 is composed of eight anti-parallel {beta}-strands with a unique fold that has a compact {beta}-barrel formation which stabilized by hydrophobic and hydrogen bonding networks. Protein dynamics shows that the overall structure, including loops, is very rigid and stabilized. By structural database analysis, we found that vEP C-ter100 shares its topology with that of the collagen-binding domain of collagenase, despite low sequence homology between the two domains. Fluorescence assay reveals that vEP C-ter100 interacts strongly with iron (Fe{sup 3+}). These findings suggest that vEP protease might recruit substrate molecules, such as collagen, by binding at C-ter100 and that vEP participates

  7. Solution XAS Analysis for Exploring the Active Species in Homogeneous Vanadium Complex Catalysis

    Science.gov (United States)

    Nomura, Kotohiro; Mitsudome, Takato; Tsutsumi, Ken; Yamazoe, Seiji

    2018-06-01

    Selected examples in V K-edge X-ray Absorption Near Edge Structure (XANES) analysis of a series of vanadium complexes containing imido ligands (possessing metal-nitrogen double bond) in toluene solution have been introduced, and their pre-edge and the edge were affected by their structures and nature of ligands. Selected results in exploring the oxidation states of the active species in ethylene dimerization/polymerization using homogeneous vanadium catalysts [consisting of (imido)vanadium(V) complexes and Al cocatalysts] by X-ray absorption spectroscopy (XAS) analyses have been introduced. It has been demonstrated that the method should provide more clear information concerning the active species in situ, especially by combination with the other methods (NMR and ESR spectra, X-ray crystallographic analysis, and reaction chemistry), and should be powerful tool for study of catalysis mechanism as well as for the structural analysis in solution.

  8. Influence of organobentonite structure on toluene adsorption from water solution

    Directory of Open Access Journals (Sweden)

    Nuria Vidal

    2012-12-01

    Full Text Available Due to increase water pollution by organic compound derived from hydrocarbons such as toluene, several alternative technologies for remediation of polluted water have been originated. In this work natural bentonites were modified with cetyltrimethylammonium (CTMA+ for obtaining organophilic bentonites. The obtained CTMA-bentonites would be suitable for use as adsorbents of toluene present in water. The influence of structural characteristics of CTMA-bentonites on their adsorption capacity was studied. It was shown that adsorption of toluene depended on homogeneous interlayer space associated with arrangements of CTMA+ paraffin-monolayer and bilayer models, accompanied by a high degree ordering of the carbon chain of organic cation in both arrangements. However, packing density would not have an evident influence on the retention capacity of these materials. The solids obtained were characterized by chemical analysis, X-ray diffractions and infrared spectroscopy. Toluene adsorption was measured by UV-visible spectrophotometer. Adsorption capacity was studied by determining adsorption isotherms and adsorption coefficient calculation. The adsorption isotherms were straight-line indicating a partition phenomenon of toluene between the aqueous and organic phase present in organophilic bentonites.

  9. Cepstrum analysis and applications to computational fluid dynamic solutions

    Science.gov (United States)

    Meadows, Kristine R.

    1990-04-01

    A novel approach to the problem of spurious reflections introduced by artificial boundary conditions in computational fluid dynamic (CFD) solutions is proposed. Instead of attempting to derive non-reflecting boundary conditions, the approach is to accept the fact that spurious reflections occur, but to remove these reflections with cepstrum analysis, a signal processing technique which has been successfully used to remove echoes from experimental data. First, the theory of the cepstrum method is presented. This includes presentation of two types of cepstra: The Power Cepstrum and the Complex Cepstrum. The definitions of the cepstrum methods are applied theoretically and numerically to the analytical solution of sinusoidal plane wave propagation in a duct. One-D and 3-D time dependent solutions to the Euler equations are computed, and hard-wall conditions are prescribed at the numerical boundaries. The cepstrum method is applied, and the reflections from the boundaries are removed from the solutions. One-D and 3-D solutions are computed with so called nonreflecting boundary conditions, and these solutions are compared to those obtained by prescribing hard wall conditions and processing with the cepstrum.

  10. Structural qualia: a solution to the hard problem of consciousness.

    Science.gov (United States)

    Loorits, Kristjan

    2014-01-01

    The hard problem of consciousness has been often claimed to be unsolvable by the methods of traditional empirical sciences. It has been argued that all the objects of empirical sciences can be fully analyzed in structural terms but that consciousness is (or has) something over and above its structure. However, modern neuroscience has introduced a theoretical framework in which also the apparently non-structural aspects of consciousness, namely the so called qualia or qualitative properties, can be analyzed in structural terms. That framework allows us to see qualia as something compositional with internal structures that fully determine their qualitative nature. Moreover, those internal structures can be identified which certain neural patterns. Thus consciousness as a whole can be seen as a complex neural pattern that misperceives some of its own highly complex structural properties as monadic and qualitative. Such neural pattern is analyzable in fully structural terms and thereby the hard problem is solved.

  11. Structural qualia: a solution to the hard problem of consciousness

    Directory of Open Access Journals (Sweden)

    Kristjan eLoorits

    2014-03-01

    Full Text Available The hard problem of consciousness has been often claimed to be unsolvable by the methods of traditional empirical sciences. It has been argued that all the objects of empirical sciences can be fully analyzed in structural terms but that consciousness is (or has something over and above its structure. However, modern neuroscience has introduced a theoretical framework in which also the apparently non-structural aspects of consciousness, namely the so called qualia or qualitative properties, can be analyzed in structural terms. That framework allows us to see qualia as something compositional with internal structures that fully determine their qualitative nature. Moreover, those internal structures can be identified which certain neural patterns. Thus consciousness as a whole can be seen as a complex neural pattern that misperceives some of its own highly complex structural properties as monadic and qualitative. Such neural pattern is analyzable in fully structural terms and thereby the hard problem is solved.

  12. Seismodynamics of extended underground structures and soils: Statement of the problem and self-similar solutions

    Science.gov (United States)

    Georgievskii, D. V.; Israilov, M. Sh.

    2015-07-01

    In the problems of common vibrations of extended underground structures (pipelines and tunnels) and soil, an approach of the one-dimensional deformation of the medium is developed; this approach is based on the assumption that the soil deformation in the direction of seismic wave propagation coinciding with the pipeline axis is prevailing. The analytic solutions are obtained in the cases where the wave velocity in the soil is respectively less or greater than the wave velocity in the pipeline. The parameters influencing the pipeline fracture are revealed and methods for increasing the seismic stability of such structures are given. The possibility of the pipeline fatigue fracture is pointed out. The statements and solutions of parabolic problems modeling the physical phenomena in soils in the case of discontinuous velocity on the boundaries at the initial time are given. The notion of generalized vorticity diffusion is introduced and the cases of self-similarity existence are classified. A detailed analysis is performed for the non-Newtonian polynomial fluid, the medium close in properties to the rigidly ideally plastic body, and the viscoplastic Shvedov—Bingham body. In the case of physically linear medium, new self-similar solutions are obtained which describe the process of unsteady axially symmetric shear in spherical coordinates. The first approximation to the asymptotic solution of the problem of the vortex sheet diffusion is constructed in a medium with small polynomial nonlinearity. The solutions polynomially decreasing to zero as the self-similar variable increases are proposed in the class of two-constant fluids.

  13. Bifurcation structure of positive stationary solutions for a Lotka-Volterra competition model with diffusion I

    Science.gov (United States)

    Kan-On, Yukio

    2007-04-01

    This paper is concerned with the bifurcation structure of positive stationary solutions for a generalized Lotka-Volterra competition model with diffusion. To establish the structure, the bifurcation theory and the interval arithmetic are employed.

  14. Structural analysis for LMFBR applications

    International Nuclear Information System (INIS)

    Vaze, M.K.K.

    1983-01-01

    The use of elastic analysis for structural design of LMFBR components is discussed. The elastic analysis methods have been used for structural design of the Fast Breeder Test Reactor as well as the proposed Prototype Fast Breeder Reactor. The design of Fast Breeder Test Reactor which is nearing completion is same as that of Rapsodie. Nevertheless, the design had to be checked against the latest design codes available, namely the ASME Code case 1592. This paper however, is confined to Structural analysis of PFBR components. The problems faced in the design of some of the components, in particular, the inner vessel (plenum separator) are discussed. As far as design codes are concerned, ASME Code Section III and the Code Case N-47 are used for high temperature design. The problems faced in the use of these rules are also described along with the description of analysis. Studies in the field of cyclic loading include extension of Bree's shakedown and plastic cycling criteria for ratchet free operation to biaxial stress fields

  15. Structural Analysis of Complex Networks

    CERN Document Server

    Dehmer, Matthias

    2011-01-01

    Filling a gap in literature, this self-contained book presents theoretical and application-oriented results that allow for a structural exploration of complex networks. The work focuses not only on classical graph-theoretic methods, but also demonstrates the usefulness of structural graph theory as a tool for solving interdisciplinary problems. Applications to biology, chemistry, linguistics, and data analysis are emphasized. The book is suitable for a broad, interdisciplinary readership of researchers, practitioners, and graduate students in discrete mathematics, statistics, computer science,

  16. Cluster analysis of track structure

    International Nuclear Information System (INIS)

    Michalik, V.

    1991-01-01

    One of the possibilities of classifying track structures is application of conventional partition techniques of analysis of multidimensional data to the track structure. Using these cluster algorithms this paper attempts to find characteristics of radiation reflecting the spatial distribution of ionizations in the primary particle track. An absolute frequency distribution of clusters of ionizations giving the mean number of clusters produced by radiation per unit of deposited energy can serve as this characteristic. General computation techniques used as well as methods of calculations of distributions of clusters for different radiations are discussed. 8 refs.; 5 figs

  17. Strategic financial statement analysis and valuation of Aker solutions ASA

    OpenAIRE

    Farstadvoll, Haakon Simonsen

    2017-01-01

    The purpose of this paper is to estimate the fair value of Aker Solutions ASA per 31.05.2017. The fair value is held up against the market price to make a recommendation as to what investment strategy an external, well-diversified investor should follow. The strategic analysis concludes that Aker Solutions has a potential strategic advantage in the longer term, but faces strong challenges in the market in the short term. A fundamental valuation by a DCF approach is used as the ...

  18. Total Analysis System for Ship Structural Strength

    OpenAIRE

    Takuya, Yoneya; Hiroyuki, Kobayashi; Abdul M., Rahim; Yoshimichi, Sasaki; Masaki, Irisawa; Technical Investigation and Information Department, Research Center; Technical Investigation and Information Department, Research Center; Singapore Office; Technical Investigation and Information Department, Research Center; Technical Investigation and Information Department, Research Center

    2001-01-01

    This paper outlines a total analysis system for ship hull structures, which integrates a wide variety of analysis functions to realise practical applications of rational methods for assessing ship structural strength. It is based on direct calculation of wave-induced loads as well as three-dimensional structural analysis of an entire-ship or hold structure. Three major analysis functions of the total system are ship motion and wave load analysis, ship structural analysis and statistical analy...

  19. Dynamic response of shear induced structure solutions in permeable rock

    NARCIS (Netherlands)

    Reuvers, N.J.W.; Spain, D.S.W.; Golombok, M.

    2009-01-01

    Additives for improving the flow uniformity during secondary oil recovery are partially retained in the rock. The flow improval effects continue to be observed even when the chemical solution is succeeded by pure water. Considerable flushing with water is required before the old permeability of the

  20. Properties and structures of electrolyte solutions for lithium batteries

    Energy Technology Data Exchange (ETDEWEB)

    Blomgren, G. E.

    1985-01-15

    Rules which have been employed to explain and predict solvent properties of lithium battery electrolytes are described and results reviewed. The equilibrium behavior of moderate to high concentration electrolyte solutions is also reviewed. Recent theoretical approaches to explain the behavior are discussed, and a new theory incorporating contact ion pair concepts into an advanced statistical theory for free ions is proposed.

  1. Ascorbic Acid and BSA Protein in Solution and Films: Interaction and Surface Morphological Structure

    Directory of Open Access Journals (Sweden)

    Rafael R. G. Maciel

    2013-01-01

    Full Text Available This paper reports on the study of the interactions between ascorbic acid (AA and bovine serum albumin (BSA in aqueous solution as well as in films (BSA/AA films prepared by the layer-by-layer technique. Regarding to solution studies, a hyperchromism (in the range of ultraviolet was found as a function of AA concentration, which suggested the formation of aggregates from AA and BSA. Binding constant, , determined for aggregates from BSA and AA was found to be about 102 M−1, which indicated low affinity of AA with BSA. For the BSA/AA films, it was also noted that the AA adsorption process and surface morphological structures depended on AA concentration. By changing the contact time between the AA and BSA, a hypochromism was revealed, which was associated to decrease of accessibility of solvent to tryptophan due to formation of aggregates. Furthermore, different morphological structures of aggregates were observed, which were attributed to the diffusion-limited aggregation. Since most of studies of interactions of drugs and proteins are performed in solution, the analysis of these processes by using films can be very valuable because this kind of system is able to employ several techniques of investigation in solid state.

  2. Stereological analysis of spatial structures

    DEFF Research Database (Denmark)

    Hansen, Linda Vadgård

    The thesis deals with stereological analysis of spatial structures. One area of focus has been to improve the precision of well-known stereological estimators by including information that is available via automatic image analysis. Furthermore, the thesis presents a stochastic model for star......-shaped three-dimensional objects using the radial function. It appears that the model is highly fleksiblel in the sense that it can be used to describe an object with arbitrary irregular surface. Results on the distribution of well-known local stereological volume estimators are provided....

  3. Magnetic analysis of tokamak plasma with approximate MHD equilibrium solution

    International Nuclear Information System (INIS)

    Moriyama, Shin-ichi; Hiraki, Naoji

    1993-01-01

    A magnetic analysis method for determining equilibrium configuration parameters (plasma shape, poloidal beta and internal inductance) on a non-circular tokamak is described. The feature is to utilize an approximate MHD equilibrium solution which explicitly relates the configuration parameters with the magnetic fields picked up by magnetic sensors. So this method is suitable for the real-time analysis performed during a tokamak discharge. A least-squares fitting procedure is added to the analytical algorithm in order to reduce the errors in the magnetic analysis. The validity is investigated through the numerical calculation for a tokamak equilibrium model. (author)

  4. Cost–benefit analysis method for building solutions

    International Nuclear Information System (INIS)

    Araújo, Catarina; Almeida, Manuela; Bragança, Luís; Barbosa, José Amarilio

    2016-01-01

    Highlights: • A new cost–benefit method was developed to compare building solutions. • The method considers energy performance, life cycle costs and investment willingness. • The graphical analysis helps stakeholders to easily compare building solutions. • The method was applied to a case study showing consistency and feasibility. - Abstract: The building sector is responsible for consuming approximately 40% of the final energy in Europe. However, more than 50% of this consumption can be reduced through energy-efficient measures. Our society is facing not only a severe and unprecedented environmental crisis but also an economic crisis of similar magnitude. In light of this, EU has developed legislation promoting the use of the Cost-Optimal (CO) method in order to improve building energy efficiency, in which selection criteria is based on life cycle costs. Nevertheless, studies show that the implementation of energy-efficient solutions is far from ideal. Therefore, it is very important to analyse the reasons for this gap between theory and implementation as well as improve selection methods. This study aims to develop a methodology based on a cost-effectiveness analysis, which can be seen as an improvement to the CO method as it considers the investment willingness of stakeholders in the selection process of energy-efficient solutions. The method uses a simple graphical display in which the stakeholders’ investment willingness is identified as the slope of a reference line, allowing easy selection between building solutions. This method will lead to the selection of more desired – from stakeholders’ point of view – and more energy-efficient solutions than those selected through the CO method.

  5. Engineering design solutions of flux swing with structural requirements for ohmic heating solenoids

    International Nuclear Information System (INIS)

    Smith, R.A.

    1977-01-01

    Here a more detailed publication is summarized which presents analytical methods with solutions that describe the structural behavior of ohmic heating solenoids to achieve a better understanding of the relationships between the functional variables that can provide the basis for recommended design improvements. The solutions relate the requirements imposed by structural integrity to the need for producing sufficient flux swing to initiate a plasma current in the tokamak fusion machine. A method is provided to perform a detailed structural analysis of every conducting turn in the radial build of the solenoid, and computer programmed listings for the closed form solutions are made available as part of the reference document. Distinction is made in deriving separate models for the regions of the solenoid where turn-to-turn radial contact is maintained with radial compression or with a bond in the presence of radial tension, and also where there is turn-to-turn radial separation due to the absence or the loss of bonding in the presence of would be radial tension. The derivations follow the theory of elasticity for a body possessing cylindrical anisotropy where the material properties are different in the radial and tangential directions. The formulations are made practical by presenting the methods for reducing stress and for relocating the relative position for potential turn-to-turn radial delamination by permitting an arbitrary traction at the outer radial surface of the solenoid in the form of pressure or displacement such as may be applied by a containment or a shrink fit structural cylinder

  6. Muonium hyperfine structure : An analytical solution to perturbative calculations

    International Nuclear Information System (INIS)

    Wotzasek, C.J.; Gregorio, M.A.; Reinecke, S.

    1982-01-01

    The purely coulombian contribution to the terms of order E sub(F) (α 2 m sub(e)/m sub(μ))ln α - 1 of the hyperfine splitting of muonium is computed. Results agree with those of other authors. The goal of the work was twofold: first, to confirm that contribution; second, and perhaps more important, to check the analytic solution of the relativistic coulombian problem of the Bethe-Salpeter equation with instantaneous kernel. (Author) [pt

  7. Solution Structure of an Antifreeze Protein CfAFP-501 from Choristoneura fumiferana

    International Nuclear Information System (INIS)

    Li Congmin; Guo Xianrong; Jia Zongchao; Xia Bin; Jin Changwen

    2005-01-01

    Antifreeze proteins (AFPs) are widely employed by various organisms as part of their overwintering survival strategy. AFPs have the unique ability to suppress the freezing point of aqueous solution and inhibit ice recrystallization through binding to the ice seed crystals and restricting their growth. The solution structure of CfAFP-501 from spruce budworm has been determined by NMR spectroscopy. Our result demonstrates that CfAFP-501 retains its rigid and highly regular structure in solution. Overall, the solution structure is similar to the crystal structure except the N- and C-terminal regions. NMR spin-relaxation experiments further indicate the overall rigidity of the protein and identify a collection of residues with greater flexibilities. Furthermore, Pro91 shows a cis conformation in solution instead of the trans conformation determined in the crystal structure

  8. Analysis of metals in solution using electrospray ionization mass spectrometry

    International Nuclear Information System (INIS)

    Van Berkel, G.J.; McLuckey, S.A.; Glish, G.L.

    1991-01-01

    Electrospray ionization-mass spectrometry (ES-MS) has gained most of its recent attention because of the ability to produce multiply charged ions from very large biomolecules making them amenable to analysis by most modern mass spectrometers. However, ES-MS is equally well suited for compounds of low or moderate molecular weight that are difficult to volatilize intact by others methods. Moreover, the early work of Fenn and co-workers (1,2) and recent reports by Kebarle and co-workers (3,4) attest to the applicability of ES-MS to the study of the gas-phase chemistry of multiply solvated or coordinated metal ions. The utility of ES-MS for the analysis of metals in solution derives in part from the facility with which the metal ions are solvated by or form complexes with the ES solvent or other reagents added to the solvent. Solvation and complexation can be a hindrance, however, in the analytical application of ES-MS to the analysis of metals in solution, especially solutions of metals in water. The data presented here demonstrate that many of the problems in the ES-MS analysis of metals can be overcome by complexing the metals with crown ethers and/or extracting the metals from water into an organic phase using crown ethers. 5 refs., 4 figs

  9. Probabilistic analysis of a materially nonlinear structure

    Science.gov (United States)

    Millwater, H. R.; Wu, Y.-T.; Fossum, A. F.

    1990-01-01

    A probabilistic finite element program is used to perform probabilistic analysis of a materially nonlinear structure. The program used in this study is NESSUS (Numerical Evaluation of Stochastic Structure Under Stress), under development at Southwest Research Institute. The cumulative distribution function (CDF) of the radial stress of a thick-walled cylinder under internal pressure is computed and compared with the analytical solution. In addition, sensitivity factors showing the relative importance of the input random variables are calculated. Significant plasticity is present in this problem and has a pronounced effect on the probabilistic results. The random input variables are the material yield stress and internal pressure with Weibull and normal distributions, respectively. The results verify the ability of NESSUS to compute the CDF and sensitivity factors of a materially nonlinear structure. In addition, the ability of the Advanced Mean Value (AMV) procedure to assess the probabilistic behavior of structures which exhibit a highly nonlinear response is shown. Thus, the AMV procedure can be applied with confidence to other structures which exhibit nonlinear behavior.

  10. ECONOMIC AND FINANCIAL ANALYSIS OF THE BUILDINGS REHABILITATION SOLUTIONS

    Directory of Open Access Journals (Sweden)

    STAN IVAN F.E.

    2016-07-01

    Full Text Available The paper includes a simplified economical and financial analysis of the buildings rehabilitation solutions, for heating and lighting. The most important economic and financial indicators analyzed and determined are: economic return on investment and payback period of investment in dynamic form, net present value, and internal rate of return economic residual value of the investment on thermal insulation, building maintenance costs, energy costs. In order to reduce the electricity consumption: the methods consisted in replacing inefficient lighting with some efficient energy and for heat consumption: the proposed solution was building rehabilitation (exterior wall insulation, floor insulation board. The analysis consists in determining the economical and financial indicators before and after the building rehabilitation. The 3 rooms apartment is located in Craiova town, (wind zone IV, 2nd floor, orientation is S.

  11. Prognostics Design Solutions in Structural Health Monitoring Systems

    Data.gov (United States)

    National Aeronautics and Space Administration — The chapter describes the application of prognostic techniques to the domain of structural health and demonstrates the efficacy of the methods using fatigue data...

  12. An automated solution enrichment system for uranium analysis

    International Nuclear Information System (INIS)

    Jones, S.A.; Sparks, R.; Sampson, T.; Parker, J.; Horley, E.; Kelly, T.

    1993-01-01

    An automated Solution Enrichment system (SES) for analysis of Uranium and U-235 isotopes in process samples has been developed through a joint effort between Los Alamos National Laboratory and Martin Marietta Energy systems, Portsmouth Gaseous Diffusion Plant. This device features an advanced robotics system which in conjuction with stabilized passive gamma-ray and X-ray fluorescence detectors provides for rapid, non-destructive analyses of process samples for improved special nuclear material accountability and process control

  13. Analysis of self-similar solutions of multidimensional conservation laws

    Energy Technology Data Exchange (ETDEWEB)

    Keyfitz, Barbara Lee [The Ohio State Univ., Columbus, OH (United States)

    2014-02-15

    This project focused on analysis of multidimensional conservation laws, specifically on extensions to the study of self-siminar solutions, a project initiated by the PI. In addition, progress was made on an approach to studying conservation laws of very low regularity; in this research, the context was a novel problem in chromatography. Two graduate students in mathematics were supported during the grant period, and have almost completed their thesis research.

  14. Structural Analysis of Fungal Cerebrosides

    Directory of Open Access Journals (Sweden)

    Eliana eBarreto-Bergter

    2011-12-01

    Full Text Available Of the ceramide monohexosides (CMHs, gluco- and galactosylceramides are the main neutral glycosphingolipids expressed in fungal cells. Their structural determination is greatly dependent on the use of mass spectrometric techniques, including fast atom bombardment-mass spectrometry (FAB-MS, electrospray ionization (ESI-MS, and energy collision-induced dissociation mass spectrometry (ESI-MS/CID-MS. Nuclear magnetic resonance (NMR has also been used successfully. Such a combination of techniques, combined with classical analytical separation, such as HPTLC and column chromatography, has led to the structural elucidation of a great number of fungal CMHs. The structure of fungal CMH is conserved among fungal species and consists of a glucose or galactose residue attached to a ceramide moiety containing 9-methyl-4,8-sphingadienine with an amidic linkage to hydroxylated fatty acids, most commonly having 16 or 18 carbon atoms and unsaturation between C-3 and C-4. Along with their unique structural characteristics, fungal CMHs have a peculiar subcellular distribution and striking biological properties. Fungal cerebrosides were also characterized as antigenic molecules directly or indirectly involved in cell growth or differentiation in Schizophyllum commune, Cryptococcus neoformans, Pseudallescheria boydii, Candida albicans, Aspergillus nidulans, A.fumigatus and Colletotrichum gloeosporioides. Besides classical techniques for cerebroside (CMH analysis, we now describe new approaches, combining conventional TLC and mass spectrometry, as well as emerging technologies for subcellular localization and distribution of glycosphingolipids by SIMS and imaging MALDI TOF .

  15. Structural analysis of nuclear components

    International Nuclear Information System (INIS)

    Ikonen, K.; Hyppoenen, P.; Mikkola, T.; Noro, H.; Raiko, H.; Salminen, P.; Talja, H.

    1983-05-01

    THe report describes the activities accomplished in the project 'Structural Analysis Project of Nuclear Power Plant Components' during the years 1974-1982 in the Nuclear Engineering Laboratory at the Technical Research Centre of Finland. The objective of the project has been to develop Finnish expertise in structural mechanics related to nuclear engineering. The report describes the starting point of the research work, the organization of the project and the research activities on various subareas. Further the work done with computer codes is described and also the problems which the developed expertise has been applied to. Finally, the diploma works, publications and work reports, which are mainly in Finnish, are listed to give a view of the content of the project. (author)

  16. 'Ab initio' structure solution from electron diffraction data obtained by a combination of automated diffraction tomography and precession technique

    International Nuclear Information System (INIS)

    Mugnaioli, E.; Gorelik, T.; Kolb, U.

    2009-01-01

    Using a combination of our recently developed automated diffraction tomography (ADT) module with precession electron technique (PED), quasi-kinematical 3D diffraction data sets of an inorganic salt (BaSO 4 ) were collected. The lattice cell parameters and their orientation within the data sets were found automatically. The extracted intensities were used for 'ab initio' structure analysis by direct methods. The data set covered almost the complete set of possible symmetrically equivalent reflections for an orthorhombic structure. The structure solution in one step delivered all heavy (Ba, S) as well as light atoms (O). Results of the structure solution using direct methods, charge flipping and maximum entropy algorithms as well as structure refinement for three different 3D electron diffraction data sets were presented.

  17. Solution structure of the dimeric cytoplasmic domain of syndecan-4

    DEFF Research Database (Denmark)

    Shin, J; Lee, W; Lee, D

    2001-01-01

    The syndecans, transmembrane proteoglycans which are involved in the organization of cytoskeleton and/or actin microfilaments, have important roles as cell surface receptors during cell-cell and/or cell-matrix interactions. Since previous studies indicate that the function of the syndecan-4...... between peptides at physiological pH. Commensurately, the NMR structures demonstrate that syndecan-4L is a compact intertwined dimer with a symmetric clamp shape in the central variable V region with a root-mean-square deviation between backbone atom coordinates of 0.95 A for residues Leu(186)-Ala(195...... in the center of the dimeric twist similar to our previously reported 4V structure. The overall topology of the central variable region within the 4L structure is very similar to that of 4V complexed with the phosphatidylinositol 4,5-bisphosphate; however, the intersubunit interaction mode is affected...

  18. Automatic protein structure solution from weak X-ray data

    Science.gov (United States)

    Skubák, Pavol; Pannu, Navraj S.

    2013-11-01

    Determining new protein structures from X-ray diffraction data at low resolution or with a weak anomalous signal is a difficult and often an impossible task. Here we propose a multivariate algorithm that simultaneously combines the structure determination steps. In tests on over 140 real data sets from the protein data bank, we show that this combined approach can automatically build models where current algorithms fail, including an anisotropically diffracting 3.88 Å RNA polymerase II data set. The method seamlessly automates the process, is ideal for non-specialists and provides a mathematical framework for successfully combining various sources of information in image processing.

  19. High-resolution AFM structure of DNA G-wires in aqueous solution.

    Science.gov (United States)

    Bose, Krishnashish; Lech, Christopher J; Heddi, Brahim; Phan, Anh Tuân

    2018-05-17

    We investigate the self-assembly of short pieces of the Tetrahymena telomeric DNA sequence d[G 4 T 2 G 4 ] in physiologically relevant aqueous solution using atomic force microscopy (AFM). Wire-like structures (G-wires) of 3.0 nm height with well-defined surface periodic features were observed. Analysis of high-resolution AFM images allowed their classification based on the periodicity of these features. A major species is identified with periodic features of 4.3 nm displaying left-handed ridges or zigzag features on the molecular surface. A minor species shows primarily left-handed periodic features of 2.2 nm. In addition to 4.3 and 2.2 nm ridges, background features with periodicity of 0.9 nm are also observed. Using molecular modeling and simulation, we identify a molecular structure that can explain both the periodicity and handedness of the major G-wire species. Our results demonstrate the potential structural diversity of G-wire formation and provide valuable insight into the structure of higher-order intermolecular G-quadruplexes. Our results also demonstrate how AFM can be combined with simulation to gain insight into biomolecular structure.

  20. Comparative analysis of solution methods of the punctual kinetic equations

    International Nuclear Information System (INIS)

    Hernandez S, A.

    2003-01-01

    The following one written it presents a comparative analysis among different analytical solutions for the punctual kinetics equation, which present two variables of interest: a) the temporary behavior of the neutronic population, and b) The temporary behavior of the different groups of precursors of delayed neutrons. The first solution is based on a method that solves the transfer function of the differential equation for the neutronic population, in which intends to obtain the different poles that give the stability of this transfer function. In this section it is demonstrated that the temporary variation of the reactivity of the system can be managed as it is required, since the integration time for this method doesn't affect the result. However, the second solution is based on an iterative method like that of Runge-Kutta or the Euler method where the algorithm was only used to solve first order differential equations giving this way solution to each differential equation that conforms the equations of punctual kinetics. In this section it is demonstrated that only it can obtain a correct temporary behavior of the neutronic population when it is integrated on an interval of very short time, forcing to the temporary variation of the reactivity to change very quick way without one has some control about the time. In both methods the same change is used so much in the reactivity of the system like in the integration times, giving validity to the results graph the one the temporary behavior of the neutronic population vs. time. (Author)

  1. NMR study of structure of lanthanide complexes in solution

    International Nuclear Information System (INIS)

    Choppin, G.R.

    1976-01-01

    The diagnostic value PMR studies of diamagnetic lanthanide complexes to define the nature of the species in the lanthanide-pyruvate system is discussed. The use of NMR spectra of both diamagnetic and paramagnetic lanthanide complexes to obtain detailed structural information is reviewed

  2. Functional Generalized Structured Component Analysis.

    Science.gov (United States)

    Suk, Hye Won; Hwang, Heungsun

    2016-12-01

    An extension of Generalized Structured Component Analysis (GSCA), called Functional GSCA, is proposed to analyze functional data that are considered to arise from an underlying smooth curve varying over time or other continua. GSCA has been geared for the analysis of multivariate data. Accordingly, it cannot deal with functional data that often involve different measurement occasions across participants and a large number of measurement occasions that exceed the number of participants. Functional GSCA addresses these issues by integrating GSCA with spline basis function expansions that represent infinite-dimensional curves onto a finite-dimensional space. For parameter estimation, functional GSCA minimizes a penalized least squares criterion by using an alternating penalized least squares estimation algorithm. The usefulness of functional GSCA is illustrated with gait data.

  3. Impacts of operating conditions and solution chemistry on osmotic membrane structure and performance

    KAUST Repository

    Wong, Mavis C.Y.; Martinez, Kristina; Ramon, Guy Z.; Hoek, Eric M.V.

    2012-01-01

    Herein, we report on changes in the performance of a commercial cellulose triacetate (CTA) membrane, imparted by varied operating conditions and solution chemistries. Changes to feed and draw solution flow rate did not significantly alter the CTA membrane's water permeability, salt permeability, or membrane structural parameter when operated with the membrane skin layer facing the draw solution (PRO-mode). However, water and salt permeability increased with increasing feed or draw solution temperature, while the membrane structural parameter decreased with increasing draw solution, possibly due to changes in polymer intermolecular interactions. High ionic strength draw solutions may de-swell the CTA membrane via charge neutralization, which resulted in lower water permeability, higher salt permeability, and lower structural parameter. This observed trend was further exacerbated by the presence of divalent cations which tends to swell the polymer to a greater extent. Finally, the calculated CTA membrane's structural parameter was lower and less sensitive to external factors when operated in PRO-mode, but highly sensitive to the same factors when the skin layer faced the feed solution (FO-mode), presumably due to swelling/de-swelling of the saturated porous substructure by the draw solution. This is a first attempt aimed at systematically evaluating the changes in performance of the CTA membrane due to operating conditions and solution chemistry, shedding new insight into the possible advantages and disadvantages of this material in certain applications. © 2011 Elsevier B.V.

  4. Impacts of operating conditions and solution chemistry on osmotic membrane structure and performance

    KAUST Repository

    Wong, Mavis C.Y.

    2012-02-01

    Herein, we report on changes in the performance of a commercial cellulose triacetate (CTA) membrane, imparted by varied operating conditions and solution chemistries. Changes to feed and draw solution flow rate did not significantly alter the CTA membrane\\'s water permeability, salt permeability, or membrane structural parameter when operated with the membrane skin layer facing the draw solution (PRO-mode). However, water and salt permeability increased with increasing feed or draw solution temperature, while the membrane structural parameter decreased with increasing draw solution, possibly due to changes in polymer intermolecular interactions. High ionic strength draw solutions may de-swell the CTA membrane via charge neutralization, which resulted in lower water permeability, higher salt permeability, and lower structural parameter. This observed trend was further exacerbated by the presence of divalent cations which tends to swell the polymer to a greater extent. Finally, the calculated CTA membrane\\'s structural parameter was lower and less sensitive to external factors when operated in PRO-mode, but highly sensitive to the same factors when the skin layer faced the feed solution (FO-mode), presumably due to swelling/de-swelling of the saturated porous substructure by the draw solution. This is a first attempt aimed at systematically evaluating the changes in performance of the CTA membrane due to operating conditions and solution chemistry, shedding new insight into the possible advantages and disadvantages of this material in certain applications. © 2011 Elsevier B.V.

  5. EDM-DEDM and protein crystal structure solution.

    Science.gov (United States)

    Caliandro, Rocco; Carrozzini, Benedetta; Cascarano, Giovanni Luca; Giacovazzo, Carmelo; Mazzone, Anna Maria; Siliqi, Dritan

    2009-05-01

    Electron-density modification (EDM) procedures are the classical tool for driving model phases closer to those of the target structure. They are often combined with automated model-building programs to provide a correct protein model. The task is not always performed, mostly because of the large initial phase error. A recently proposed procedure combined EDM with DEDM (difference electron-density modification); the method was applied to the refinement of phases obtained by molecular replacement, ab initio or SAD phasing [Caliandro, Carrozzini, Cascarano, Giacovazzo, Mazzone & Siliqi (2009), Acta Cryst. D65, 249-256] and was more effective in improving phases than EDM alone. In this paper, a novel fully automated protocol for protein structure refinement based on the iterative application of automated model-building programs combined with the additional power derived from the EDM-DEDM algorithm is presented. The cyclic procedure was successfully tested on challenging cases for which all other approaches had failed.

  6. Structure of matter an introductory course with problems and solutions

    CERN Document Server

    Rigamonti, Attilio

    2015-01-01

    This textbook, now in its third edition, provides a formative introduction to the structure of matter that will serve as a sound basis for students proceeding to more complex courses, thus bridging the gap between elementary physics and topics pertaining to research activities. The focus is deliberately limited to key concepts of atoms, molecules and solids, examining the basic structural aspects without paying detailed attention to the related properties. For many topics the aim has been to start from the beginning and to guide the reader to the threshold of advanced research. This edition includes four new chapters dealing with relevant phases of solid matter (magnetic, electric and superconductive) and the related phase transitions. The book is based on a mixture of theory and solved problems that are integrated into the formal presentation of the arguments. Readers will find it invaluable in enabling them to acquire basic knowledge in the wide and wonderful field of condensed matter and to understand how ...

  7. Solution and crystallographic structures of the central region of the phosphoprotein from human metapneumovirus.

    Directory of Open Access Journals (Sweden)

    Cedric Leyrat

    Full Text Available Human metapneumovirus (HMPV of the family Paramyxoviridae is a major cause of respiratory illness worldwide. Phosphoproteins (P from Paramyxoviridae are essential co-factors of the viral RNA polymerase that form tetramers and possess long intrinsically disordered regions (IDRs. We located the central region of HMPV P (P(ced which is involved in tetramerization using disorder analysis and modeled its 3D structure ab initio using Rosetta fold-and-dock. We characterized the solution-structure of P(ced using small angle X-ray scattering (SAXS and carried out direct fitting to the scattering data to filter out incorrect models. Molecular dynamics simulations (MDS and ensemble optimization were employed to select correct models and capture the dynamic character of P(ced. Our analysis revealed that oligomerization involves a compact central core located between residues 169-194 (P(core, that is surrounded by flexible regions with α-helical propensity. We crystallized this fragment and solved its structure at 3.1 Å resolution by molecular replacement, using the folded core from our SAXS-validated ab initio model. The RMSD between modeled and experimental tetramers is as low as 0.9 Å, demonstrating the accuracy of the approach. A comparison of the structure of HMPV P to existing mononegavirales P(ced structures suggests that P(ced evolved under weak selective pressure. Finally, we discuss the advantages of using SAXS in combination with ab initio modeling and MDS to solve the structure of small, homo-oligomeric protein complexes.

  8. The GIS and data solution for advanced business analysis

    Directory of Open Access Journals (Sweden)

    Carmen RADUT

    2009-12-01

    Full Text Available The GIS Business Analyst is a suite of Geographic Information System (GIS-enabled tools, wizards, and data that provides business professionals with a complete solution for site evaluation, selective customer profiling, and trade area market analysis. Running simple reports, mapping the results, and performing complex probability models are among the capabilities The GIS Business Analyst offers in one affordable desktop analysis solution. Data and analyses produced by The GIS Business Analyst can be shared across departments, reducing redundant research and marketing efforts, speeding analysis of results, and increasing employee efficiency. The GIS Business Analyst is the first suite of tools for unlocking the intelligence of geography, demographic, consumer lifestyle, and business data. It is a valuable asset for business decision making such as analyzing market share and competition, determining new site expansions or reductions, and targeting new customers. The ability to analyze and visualize the geographic component of business data reveals trends, patterns, and opportunities hidden in tabular data. By combining information, such as sales data of the organization, customer information, and competitor locations, with geographic data, such as demographics, territories, or store locations, the GIS Business Analyst helps the user better understand organization market, organization customers, and organization competition. The business intelligence systems bring geographic information systems, marketing analysis tools, and demographic data products together to offer the user powerful ways to compete in today's business strategies.

  9. Cocaine Hydrochloride Structure in Solution Revealed by Three Chiroptical Methods

    Czech Academy of Sciences Publication Activity Database

    Fagan, P.; Kocourková, L.; Tatarkovič, M.; Králík, F.; Kuchař, M.; Setnička, V.; Bouř, Petr

    2017-01-01

    Roč. 18, č. 16 (2017), s. 2258-2265 ISSN 1439-4235 R&D Projects: GA ČR(CZ) GA16-05935S; GA MŠk(CZ) LTC17012 Institutional support: RVO:61388963 Keywords : analytical methods * circular dichroism * density functional calculations * Raman spectroscopy * structure elucidation Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.075, year: 2016

  10. Stress, strain, and structural dynamics an interactive handbook of formulas, solutions, and Matlab toolboxes

    CERN Document Server

    Yang, Bingen

    2005-01-01

    Stress, Strain, and Structural Dynamics is a comprehensive and definitive reference to statics and dynamics of solids and structures, including mechanics of materials, structural mechanics, elasticity, rigid-body dynamics, vibrations, structural dynamics, and structural controls. This text integrates the development of fundamental theories, formulas and mathematical models with user-friendly interactive computer programs, written in the powerful and popular MATLAB. This unique merger of technical referencing and interactive computing allows instant solution of a variety of engineering problems

  11. Characterization of lignocellulosic biomass thermal degradation and physiochemical structure: Effects of demineralization by diverse acid solutions

    International Nuclear Information System (INIS)

    Asadieraghi, Masoud; Wan Daud, Wan Mohd Ashri

    2014-01-01

    Highlights: • HF showed interesting results on EFB (empty fruit bunches) and PMF (palm mesocarp fibre) deashing. • HCl indicated maximum ash removal from PKS (palm kernel shell). • Significant pyrolysis reactions took place at ∼250 °C to ∼400 °C. • Inorganics played a considerable catalytic role during the biomasses pyrolysis. • Acid pretreatment introduced some impacts on the biomasses structure. - Abstract: To eliminate the negative impacts of inorganic constituents during biomass thermochemical processes, leaching method by different diluted acid solutions was chosen. The different palm oil biomass samples (palm kernel shell (PKS), empty fruit bunches (EFB) and palm mesocarp fiber (PMF)) were pretreated by various diluted acid solutions (H 2 SO 4 , HClO 4 , HF, HNO 3 , HCl). Acids with the highest degrees of demineralization were selected to investigate the dematerialization impacts on the biomass thermal characteristics and physiochemical structure. Thermogravimetric analysis coupled with mass spectroscopy (TGA-MS) and Fourier transform infrared spectroscopy (TGA-FTIR) were employed to examine the biomass thermal degradation. TGA and DTG (Derivative thermogravimetry) indicated that the maximum degradation temperatures increased after acid pretreatment due to the minerals catalytic effects. The main permanent evolved gases comprising H 2 , CO 2 , CO were detected online during analysis. The major permanent gases produced at the temperature range of 250–750 °C were attributed to the condensable vapors cracking and probably some secondary reactions. The physiochemical structure change of the acid-treated biomass samples was examined by using Brunauer Emmett Teller (BET) method, Scanning Electron Microscope (SEM) and FTIR. The pyrolysis kinetics of the different palm oil biomasses were investigated using first order reaction model

  12. Structural properties of glucose-dimethylsulfoxide solutions probed by Raman spectroscopy

    Science.gov (United States)

    Paolantoni, Marco; Gallina, Maria Elena; Sassi, Paola; Morresi, Assunta

    2009-04-01

    Raman spectroscopy was employed to achieve a molecular level description of solvation properties in glucose-dimethylsulfoxide (DMSO) solutions. The analysis of Raman spectra confirms the importance of the dipole-dipole interaction in determining structural properties of pure DMSO; the overall intermolecular structure is maintained in the whole 20-75 °C temperature range investigated. The blueshift of the CH stretching modes observed at higher temperatures points out that CH3⋯O contacts contribute to the cohesive energy of the DMSO liquid system. The addition of glucose perturbs the intermolecular ordering of DMSO owing to the formation of stable solute-solvent hydrogen bonds. The average number of OH⋯OS contacts (3.2±0.3) and their corresponding energy (˜20 kJ/mol) were estimated. Besides, the concentration dependence of the CH stretching bands and the behavior of the noncoincidence effect on the SO band, suggest that the dipole-dipole and CH3⋯O interactions among DMSO molecules are disfavored within the glucose solvation layer. These findings contribute to improve our understanding about the microscopic origin of solvent properties of DMSO toward more complex biomolecular systems.

  13. Analysis of Pumphouse RCC Frame Structure for Soil Structure Interaction

    OpenAIRE

    Mr A.S. Thombare; Prof. V.P. Kumbhar; Prof. A.H. Kumbhar

    2016-01-01

    When structure is built on ground some elements of structure are direct contact with soil. When loads are applied on structure internal forces are developed in both the structure as well as in soil. It results in deformation of both the components which are independent to each other. This are called soil structure interaction. The analysis is done by using (Bentley STAAD.Pro V8i Version 2007) software. The analysis carried out been pump house structure R.C.C. frame structure find ...

  14. Sensitivity Analysis of Viscoelastic Structures

    Directory of Open Access Journals (Sweden)

    A.M.G. de Lima

    2006-01-01

    Full Text Available In the context of control of sound and vibration of mechanical systems, the use of viscoelastic materials has been regarded as a convenient strategy in many types of industrial applications. Numerical models based on finite element discretization have been frequently used in the analysis and design of complex structural systems incorporating viscoelastic materials. Such models must account for the typical dependence of the viscoelastic characteristics on operational and environmental parameters, such as frequency and temperature. In many applications, including optimal design and model updating, sensitivity analysis based on numerical models is a very usefull tool. In this paper, the formulation of first-order sensitivity analysis of complex frequency response functions is developed for plates treated with passive constraining damping layers, considering geometrical characteristics, such as the thicknesses of the multi-layer components, as design variables. Also, the sensitivity of the frequency response functions with respect to temperature is introduced. As an example, response derivatives are calculated for a three-layer sandwich plate and the results obtained are compared with first-order finite-difference approximations.

  15. NMR studies of structures of lanthanide dicarboxylate complexes in solution

    International Nuclear Information System (INIS)

    Choppin, G.R.; Kullberg, L.

    PMR pand 13 C shift data were measured for complexes of Pr(III), Eu(III) and Yb(III) with ethylene 1,2-dioxydiacetate (EDODA), ethylene 1,2-dithiodiacetate (EDSDA), and ethylene, 1,2-diaminodiacetate (EDDA). Solubility problems limited analysis of the EDSDA and EDDA data to qualitative evaluation. In the EDSDA complexes, the data indicate that the sulfur atoms do not participate in bonding to the lanthanide cations. Moreover, both carboxylate groups seem to bind Pr and Eu while Yb interacts with only a single carboxylate group. The EDDA complexes are tetradentate with long lived (NMR scale) Ln-N bonds. Shift theory allowed more quantitative analysis of the EDODA complexes. They are tetradentate with a puckered chelate ring and Ln-O(ether) distances of 2.3 A

  16. Solution Structure of Enterocin HF, an Antilisterial Bacteriocin Produced by Enterococcus faecium M3K31.

    Science.gov (United States)

    Arbulu, Sara; Lohans, Christopher T; van Belkum, Marco J; Cintas, Luis M; Herranz, Carmen; Vederas, John C; Hernández, Pablo E

    2015-12-16

    The solution structure of enterocin HF (EntHF), a class IIa bacteriocin of 43 amino acids produced by Enterococcus faecium M3K31, was evaluated by CD and NMR spectroscopy. Purified EntHF was unstructured in water, but CD analysis supports that EntHF adopts an α-helical conformation when exposed to increasing concentrations of trifluoroethanol. Furthermore, NMR spectroscopy indicates that this bacteriocin adopts an antiparallel β-sheet structure in the N-terminal region (residues 1-17), followed by a well-defined central α-helix (residues 19-30) and a more disordered C-terminal end (residues 31-43). EntHF could be structurally organized into three flexible regions that might act in a coordinated manner. This is in agreement with the absence of long-range nuclear Overhauser effect signals between the β-sheet domain and the C-terminal end of the bacteriocin. The 3D structure recorded for EntHF fits emerging facts regarding target recognition and mode of action of class IIa bacteriocins.

  17. Soil Retaining Structures : Development of models for structural analysis

    NARCIS (Netherlands)

    Bakker, K.J.

    2000-01-01

    The topic of this thesis is the development of models for the structural analysis of soil retaining structures. The soil retaining structures being looked at are; block revetments, flexible retaining walls and bored tunnels in soft soil. Within this context typical structural behavior of these

  18. Modelling size and structure of nanoparticles formed from drying of submicron solution aerosols

    International Nuclear Information System (INIS)

    Bandyopadhyay, Arpan A.; Pawar, Amol A.; Venkataraman, Chandra; Mehra, Anurag

    2015-01-01

    Drying of submicron solution aerosols, under controlled conditions, has been explored to prepare nanoparticles for drug delivery applications. A computational model of solution drop evaporation is developed to study the evolution of solute gradients inside the drop and predict the size and shell thickness of precipitating nanoparticles. The model considers evaporation as a two-stage process involving droplet shrinkage and shell growth. It was corroborated that droplet evaporation rate controls the solute distribution within a droplet and the resulting particle structure (solid or shell type). At higher gas temperatures, rapid build-up of solute near drop surface from high evaporation rates results in early attainment of critical supersaturation solubility and a steeper solute gradient, which favours formation of larger, shell-type particles. At lower gas temperatures, formation of smaller, solid nanoparticles is indicated. The computed size and shell thickness are in good agreement with experimentally prepared lipid nanoparticles. This study indicates that solid or shell structure of precipitated nanoparticles is strongly affected by evaporation rate, while initial solute concentration in the precursor solution and atomized droplet size affect shell thickness. For the gas temperatures considered, evaporative cooling leads to droplet temperature below the melting point of the lipid solute. Thus, we conclude that control over nanoparticle size and structure, of thermolabile precursor materials suitable for drug delivery, can be achieved by controlling evaporation rates, through selection of aerosol processing conditions

  19. Modelling size and structure of nanoparticles formed from drying of submicron solution aerosols

    Energy Technology Data Exchange (ETDEWEB)

    Bandyopadhyay, Arpan A.; Pawar, Amol A.; Venkataraman, Chandra; Mehra, Anurag, E-mail: mehra@iitb.ac.in [Indian Institute of Technology Bombay, Department of Chemical Engineering (India)

    2015-01-15

    Drying of submicron solution aerosols, under controlled conditions, has been explored to prepare nanoparticles for drug delivery applications. A computational model of solution drop evaporation is developed to study the evolution of solute gradients inside the drop and predict the size and shell thickness of precipitating nanoparticles. The model considers evaporation as a two-stage process involving droplet shrinkage and shell growth. It was corroborated that droplet evaporation rate controls the solute distribution within a droplet and the resulting particle structure (solid or shell type). At higher gas temperatures, rapid build-up of solute near drop surface from high evaporation rates results in early attainment of critical supersaturation solubility and a steeper solute gradient, which favours formation of larger, shell-type particles. At lower gas temperatures, formation of smaller, solid nanoparticles is indicated. The computed size and shell thickness are in good agreement with experimentally prepared lipid nanoparticles. This study indicates that solid or shell structure of precipitated nanoparticles is strongly affected by evaporation rate, while initial solute concentration in the precursor solution and atomized droplet size affect shell thickness. For the gas temperatures considered, evaporative cooling leads to droplet temperature below the melting point of the lipid solute. Thus, we conclude that control over nanoparticle size and structure, of thermolabile precursor materials suitable for drug delivery, can be achieved by controlling evaporation rates, through selection of aerosol processing conditions.

  20. A direct comparison of protein structure in the gas and solution phase: the Trp-cage

    DEFF Research Database (Denmark)

    Patriksson, Alexandra; Adams, Christopher M; Kjeldsen, Frank

    2007-01-01

    Molecular dynamics simulations of zwitterions of the Trp-cage protein in the gas phase show that the most stable ion in vacuo has preserved the charge locations acquired in solution. A direct comparison of the gas and solution-phase structures reveals that, despite the similarity in charge location...

  1. Solution structure of the Grb2 SH2 domain complexed with a high-affinity inhibitor

    International Nuclear Information System (INIS)

    Ogura, Kenji; Shiga, Takanori; Yokochi, Masashi; Yuzawa, Satoru; Burke, Terrence R.; Inagaki, Fuyuhiko

    2008-01-01

    The solution structure of the growth factor receptor-bound protein 2 (Grb2) SH2 domain complexed with a high-affinity inhibitor containing a non-phosphorus phosphate mimetic within a macrocyclic platform was determined by nuclear magnetic resonance (NMR) spectroscopy. Unambiguous assignments of the bound inhibitor and intermolecular NOEs between the Grb2 SH2 domain and the inhibitor was accomplished using perdeuterated Grb2 SH2 protein. The well-defined solution structure of the complex was obtained and compared to those by X-ray crystallography. Since the crystal structure of the Grb2 SH2 domain formed a domain-swapped dimer and several inhibitors were bound to a hinge region, there were appreciable differences between the solution and crystal structures. Based on the binding interactions between the inhibitor and the Grb2 SH2 domain in solution, we proposed a design of second-generation inhibitors that could be expected to have higher affinity

  2. Low resolution solution structure of the Apo form of Escherichia coli haemoglobin protease Hbp.

    NARCIS (Netherlands)

    scott, D.J.; Grossman, J.G.; Tame, J.R.H.; Byron, O.; Wilson, K.S.; Otto, B.R.

    2002-01-01

    We have studied the solution properties of the apo form of the haemoglobin protease or "haemoglobinase", Hbp, a principal component of an important iron acquisition system in pathogenic Escherichia coli. Experimental determination of secondary structure content from circular dichroism (CD)

  3. Structural properties of star-like dendrimers in solution

    International Nuclear Information System (INIS)

    Rathgeber, S.; Gast, A.P.; Hedrick, J.L.

    2002-01-01

    We measured the form factor of star-like poly-ε-caprolactone dendrimers under good solvent conditions with small-angle neutron scattering (SANS). The parameters varied in the experiment were the dendrimer generation g=1,2,3 and the number of segments between the branching units n=5,10,15,20. The results are discussed in the frame work of the Beaucage model from which we cannot only derive the radius of gyration R g of the dendrimers but also their fractal dimensions. Decreasing the number of spacer units between the branching points results in a strong stretching of the dendrons. The fractal dimension increases monotonically with increasing generation and spacer number between the limit expected for a low-functionality star P∼5/3 (loose, polymeric structure) and that expected for a high-functionality star P∼3 (compact shape). (orig.)

  4. Structure of Matter An Introductory Course with Problems and Solutions

    CERN Document Server

    Rigamonti, Attilio

    2009-01-01

    This is the second edition of this textbook, the original of which was published in 2007. Initial undergraduate studies in physics are usually in an organized format devoted to elementary aspects, which is then followed by advanced programmes in specialized fields. A difficult task is to provide a formative introduction in the early period, suitable as a base for courses more complex, thus bridging the wide gap between elementary physics and topics pertaining to research activities. This textbook remains an endeavour toward that goal, and is based on a mixture of simplified institutional theory and solved problems. In this way, the hope is to provide physical insight, basic knowledge and motivation, without impeding advanced learning. The choice has been to limit the focus to key concepts and to those aspects most typical of atoms, molecules and compounds, by looking at the basic, structural components, without paying detailed attention to the properties possessed by them. Problems are intertwined with formal...

  5. Structure of Matter An Introductory Course with Problems and Solutions

    CERN Document Server

    Rigamonti, Attilio

    2007-01-01

    This is the second edition of this textbook, the original of which was published in 2007. Initial undergraduate studies in physics are usually in an organized format devoted to elementary aspects, which is then followed by advanced programmes in specialized fields. A difficult task is to provide a formative introduction in the early period, suitable as a base for courses more complex, thus bridging the wide gap between elementary physics and topics pertaining to research activities. This textbook remains an endeavour toward that goal, and is based on a mixture of simplified institutional theory and solved problems. In this way, the hope is to provide physical insight, basic knowledge and motivation, without impeding advanced learning. The choice has been to limit the focus to key concepts and to those aspects most typical of atoms, molecules and compounds, by looking at the basic, structural components, without paying detailed attention to the properties possessed by them. Problems are intertwined with formal...

  6. Analysis of an homogeneous solution reactor for 99 Mo production

    International Nuclear Information System (INIS)

    Weir, A.; Lopasso, E.; Gho, C.

    2007-01-01

    The 99m Tc is the more used radioisotope in nuclear medicine, used in 80% of procedures of nuclear medicine in the world. This is due to their characteristics practically ideal for the diagnostic. The 99m Tc is obtained by decay of the 99 Mo, which can produce it by irradiating enriched targets in 98 Mo, or as fission product, irradiating uranium targets or by means of homogeneous solution reactors. The pattern of the used reactor in the neutron analysis possesses a liquid fuel composed of uranyl nitrate dissolved in water with the attach of nitric acid. This solution is contained in a cylindrical recipient of stainless steel reflected with light water. The reactor is refrigerated by means of an helicoidal heat exchanger immersed in the fuel solution. The heat of the fuel is removed by natural convection while the circulation of the water inside the exchanger is forced. The control system of the reactor consists on 6 independent cadmium bars, with followers of water. An auxiliary control system can be the level of the fuel solution inside container tank, but it was not included in the pattern in study. One studies the variations of the reactivity of the system due to different phenomena. An important factor during the normal operation of the reactor is the variation of temperature taking to a volumetric expansion of the fuel and ghastly effects in the same one. Another causing phenomenon of changes in the reactivity is the variation of the concentration of uranium in the combustible solution. An important phenomenon in this type of reactors is the hole fraction in the nucleus I liquidate due to the radiolysis and the possible boil of the water of the combustible solution. Some of the possible cases of abnormal operation were studied as the lost one of coolant in the secondary circuit of the heat exchanger, the introduction and evaporation of water in the nucleus. The reactivity variations were studied using the codes of I calculate MCNP, WIMS and TORT. All the

  7. Moessbauer and positron annihilation studies of structural modifications of hemoglobin in solution

    International Nuclear Information System (INIS)

    Oshtrakh, M.I.; Kopelyan, E.A.; Semionkin, V.A.

    1995-01-01

    Structural modifications of human adult oxyhemoglobin in concentrated solution were studied by Moessbauer and positron life-time spectroscopies. The effects of non-sterile degradation and irradiation by γ-rays were compared by both techniques. It was found that positron annihilation parameters were sensitive to the structural modifications of hemoglobin molecules in solution and could be related with the conformational states of hemoglobin. (author)15 refs.; 3 tabs

  8. Stochastic analysis of transport of conservative solutes in caisson experiments

    International Nuclear Information System (INIS)

    Dagan, G.

    1995-01-01

    The Los Alamos National Laboratory has conducted in the past a series of experiments of transport of conservative and reactive solutes. The experimental setup and the experimental results are presented in a series of reports. The main aim of the experiments was to validate models of transport of solutes in unsaturated flow at the caisson intermediate scale, which is much larger than the one pertaining to laboratory columns. First attempts to analyze the experimental results were by one-dimensional convective-dispersion models. These models could not explain the observed solute breakthrough curves and particularly the large solute dispersion in the caisson effluent Since there were some question marks about the uniformity of water distribution at the caisson top, the transport experiments were repeated under conditions of saturated flow. In these experiments constant heads were applied at the top and the bottom of the caisson and the number of concentration monitoring stations was quadrupled. The analysis of the measurements by the same one-dimensional model indicated clearly that the fitted dispersivity is much larger than the pore-sole dispersivity and that it grows with the distance in an approximately linear fashion. This led to the conclusion, raised before, that transport in the caisson is dominated by heterogeneity effects, i.e. by spatial variability of the material Such effects cannot be captured by traditional one-dimensional models. In order to account for the effect of heterogeneity, the saturated flow experiments have been analyzed by using stochastic transport modeling. The apparent linear growth of dispersivity with distance suggested that the system behaves like a stratified one. Consequently, the model of Dagan and Bresier has been adopted in order to interpret concentration measurements. In this simple model the caisson is viewed as a bundle of columns of different permeabilities, which are characterized by a p.d.f. (probability denasity function)

  9. ABOUT SOLUTION OF MULTIPOINT BOUNDARY PROBLEMS OF TWO-DIMENSIONAL STRUCTURAL ANALYSIS WITH THE USE OF COMBINED APPLICATION OF FINITE ELEMENT METHOD AND DISCRETE-CONTINUAL FINITE ELEMENT METHOD PART 2: SPECIAL ASPECTS OF FINITE ELEMENT APPROXIMATION

    Directory of Open Access Journals (Sweden)

    Pavel A. Akimov

    2017-12-01

    Full Text Available As is well known, the formulation of a multipoint boundary problem involves three main components: a description of the domain occupied by the structure and the corresponding subdomains; description of the conditions inside the domain and inside the corresponding subdomains, the description of the conditions on the boundary of the domain, conditions on the boundaries between subdomains. This paper is a continuation of another work published earlier, in which the formulation and general principles of the approximation of the multipoint boundary problem of a static analysis of deep beam on the basis of the joint application of the finite element method and the discrete-continual finite element method were considered. It should be noted that the approximation within the fragments of a domain that have regular physical-geometric parameters along one of the directions is expedient to be carried out on the basis of the discrete-continual finite element method (DCFEM, and for the approximation of all other fragments it is necessary to use the standard finite element method (FEM. In the present publication, the formulas for the computing of displacements partial derivatives of displacements, strains and stresses within the finite element model (both within the finite element and the corresponding nodal values (with the use of averaging are presented. Boundary conditions between subdomains (respectively, discrete models and discrete-continual models and typical conditions such as “hinged support”, “free edge”, “perfect contact” (twelve basic (basic variants are available are under consideration as well. Governing formulas for computing of elements of the corresponding matrices of coefficients and vectors of the right-hand sides are given for each variant. All formulas are fully adapted for algorithmic implementation.

  10. Finite element analysis of inelastic structural behavior

    International Nuclear Information System (INIS)

    Argyris, J.H.; Szimmat, J.; Willam, K.J.

    1977-01-01

    The paper describes recent achievements in the finite element analysis of inelastic material behavior. The main purpose is to examine the interaction of three disciplines; (i) the finite element formulation of large deformation problems in the light of a systematic linearization, (ii) the constitutive modelling of inelastic processes in the rate-dependent and rate-independent response regime and (iii) the numerical solution of nonlinear rate problems via incremental iteration techniques. In the first part, alternative finite element models are developed for the idealization of large deformation problems. A systematic approach is presented to linearize the field equations locally by an incremental procedure. The finite element formulation is then examined for the description of inelastic material processes. In the second part, nonlinear and inelastic material phenomena are classified and illustrated with representative examples of concrete and metal components. In particular, rate-dependent and rate-independent material behavior is examined and representative constitutive models are assessed for their mathematical characterization. Hypoelastic, elastoplastic and endochronic models are compared for the description rate-independent material phenomena. In the third part, the numerial solution of inelastic structural behavior is discussed. In this context, several incremental techniques are developed and compared for tracing the evolution of the inelastic process. The numerical procedures are examined with regard to stability and accuracy to assess the overall efficiency. The 'optimal' incremental technique is then contrasted with the computer storage requirements to retain the data for the 'memory-characteristics' of the constitutive model

  11. On the structure of generalized monopole solutions in gauge-theories

    International Nuclear Information System (INIS)

    Horvath, Z.; Palla, L.

    1976-01-01

    A method is presented for constructing generalized 't Hooft monopole solutions in a gauge theory with an arbitrary gauge group. Restrictions arising from the condition of finite energy are derived. The radial oscillation of the solution is discussed. Using this method all the SU(3) solutions known in the literature are reproduced. Finite energy monopoles possessing magnetic charge in the range g 0 0 0 are found in SU(N) gauge theories. Different charge quantization conditions are analyzed to understand the structure of the solutions. (Auth.)

  12. Analysis of titanium content in titanium tetrachloride solution

    Science.gov (United States)

    Bi, Xiaoguo; Dong, Yingnan; Li, Shanshan; Guan, Duojiao; Wang, Jianyu; Tang, Meiling

    2018-03-01

    Strontium titanate, barium titan and lead titanate are new type of functional ceramic materials with good prospect, and titanium tetrachloride is a commonly in the production such products. Which excellent electrochemical performance of ferroelectric tempreature coefficient effect.In this article, three methods are used to calibrate the samples of titanium tetrachloride solution by back titration method, replacement titration method and gravimetric analysis method. The results show that the back titration method has many good points, for example, relatively simple operation, easy to judgment the titration end point, better accuracy and precision of analytical results, the relative standard deviation not less than 0.2%. So, it is the ideal of conventional analysis methods in the mass production.

  13. Establishing a pricing structure for software products : Case study: Viope Solutions Oy

    OpenAIRE

    Nguyen, Tram

    2013-01-01

    This thesis is a case study that explores how to establish a pricing structure for software products. The objective is to provide a guideline to establish a pricing structure for Viope Solutions Oy. A new pricing structure is crucial for the company due to recent changes in its business such as internationalisation and new product launches. The literature review introduces five attributes of a pricing structure. They are the unit definition, price determination, price segmentation, versio...

  14. Implicit functions and solution mappings a view from variational analysis

    CERN Document Server

    Dontchev, Asen L

    2014-01-01

    The implicit function theorem is one of the most important theorems in analysis and its many variants are basic tools in partial differential equations and numerical analysis. This second edition of Implicit Functions and Solution Mappings presents an updated and more complete picture of the field by including solutions of problems that have been solved since the first edition was published, and places old and new results in a broader perspective. The purpose of this self-contained work is to provide a reference on the topic and to provide a unified collection of a number of results which are currently scattered throughout the literature. Updates to this edition include new sections in almost all chapters, new exercises and examples, updated commentaries to chapters and an enlarged index and references section. From reviews of the first edition: “The book commences with a helpful context-setting preface followed by six chapters. Each chapter starts with a useful preamble and concludes with a careful and ins...

  15. Neutron scattering for the analysis of biological structures. Brookhaven symposia in biology. Number 27

    Energy Technology Data Exchange (ETDEWEB)

    Schoenborn, B P [ed.

    1976-01-01

    Sessions were included on neutron scattering and biological structure analysis, protein crystallography, neutron scattering from oriented systems, solution scattering, preparation of deuterated specimens, inelastic scattering, data analysis, experimental techniques, and instrumentation. Separate entries were made for the individual papers.

  16. A solution approach for non-linear analysis of concrete members

    International Nuclear Information System (INIS)

    Hadi, N. M.; Das, S.

    1999-01-01

    Non-linear solution of reinforced concrete structural members, at and beyond its maximum strength poses complex numerical problems. This is due to the fact that concrete exhibits strain softening behaviour once it reaches its maximum strength. This paper introduces an improved non-linear solution capable to overcome the numerical problems efficiently. The paper also presents a new concept of modeling discrete cracks in concrete members by using gap elements. Gap elements are placed in between two adjacent concrete elements in tensile zone. The magnitude of elongation of gap elements, which represents the width of the crack in concrete, increases edith the increase of tensile stress in those elements. As a result, transfer of local from one concrete element to adjacent elements reduces. Results of non-linear finite element analysis of three concrete beams using this new solution strategy are compared with those obtained by other researchers, and a good agreement is achieved. (authors). 13 refs. 9 figs.,

  17. Determination of U and Pu in highly radioactive solutions. Application to the analysis of fuel reprocessing solutions

    International Nuclear Information System (INIS)

    Denis, Alphonse

    Various devices intended for the X-ray fluorescence analysis of U and Pu in radioactive solutions were developed in a hot cell: a device for sample deposition and preparation; a measurement unit. The problems investigated are described [fr

  18. Solution structure of an archaeal DNA binding protein with an eukaryotic zinc finger fold.

    Directory of Open Access Journals (Sweden)

    Florence Guillière

    Full Text Available While the basal transcription machinery in archaea is eukaryal-like, transcription factors in archaea and their viruses are usually related to bacterial transcription factors. Nevertheless, some of these organisms show predicted classical zinc fingers motifs of the C2H2 type, which are almost exclusively found in proteins of eukaryotes and most often associated with transcription regulators. In this work, we focused on the protein AFV1p06 from the hyperthermophilic archaeal virus AFV1. The sequence of the protein consists of the classical eukaryotic C2H2 motif with the fourth histidine coordinating zinc missing, as well as of N- and C-terminal extensions. We showed that the protein AFV1p06 binds zinc and solved its solution structure by NMR. AFV1p06 displays a zinc finger fold with a novel structure extension and disordered N- and C-termini. Structure calculations show that a glutamic acid residue that coordinates zinc replaces the fourth histidine of the C2H2 motif. Electromobility gel shift assays indicate that the protein binds to DNA with different affinities depending on the DNA sequence. AFV1p06 is the first experimentally characterised archaeal zinc finger protein with a DNA binding activity. The AFV1p06 protein family has homologues in diverse viruses of hyperthermophilic archaea. A phylogenetic analysis points out a common origin of archaeal and eukaryotic C2H2 zinc fingers.

  19. Preparation, Structural and Dielectric Properties of Solution Grown Polyvinyl Alcohol(PVA) Film

    Science.gov (United States)

    Nangia, Rakhi; Shukla, Neeraj K.; Sharma, Ambika

    2017-08-01

    Flexible dielectrics with high permittivity have been investigated extensively due to their applications in electronic industry. In this work, structural and electrical characteristics of polymer based film have been analysed. Poly vinyl alcohol (PVA) film was prepared by solution casting method. X-ray diffraction (XRD) characterization technique is used to investigate the structural properties. The semi-crystalline nature has been determined by the analysis of the obtained XRD pattern. Electrical properties of the synthesized film have been analysed from the C-V and I-V curves obtained at various frequencies and temperatures. Low conductivity values confirm the insulating behaviour of the film. However, it is found that conductivity increases with temperature. Also, the dielectric permittivity is found to be higher at lower frequencies and higher temperatures, that proves PVA to be an excellent dielectric material which can be used in interface electronics. Dielectric behaviour of the film has been explained based on dipole orientations to slow and fast varying electric field. However further engineering can be done to modulate the structural, electrical properties of the film.

  20. Early stage structural development of prototypical zeolitic imidazolate framework (ZIF) in solution

    Energy Technology Data Exchange (ETDEWEB)

    Terban, Maxwell W.; Banerjee, Debasis; Ghose, Sanjit; Medasani, Bharat K.; Shukla, Anil K.; Legg, Benjamin A.; Zhou, Yufan; Zhu, Zihua; Sushko, Maria L.; De Yoreo, James J.; Liu, Jun; Thallapally, Praveen K.; Billinge, Simon L.

    2018-03-28

    Given the wide-ranging potential applications of metal organic frameworks (MOFs), an emerging imperative is to understand their formation with atomic scale precision. This will aid in designing syntheses for next-generation MOFs with enhanced properties and functionalities. Major challenges are to characterize the early-stage seeds, and the pathways to framework growth, which require synthesis coupled with in situ structural characterization sensitive to nanoscale structures in solution. Here we report measurements of an in situ synthesis of a prototypical MOF, ZIF-8, utilizing synchrotron X-ray atomic pair distribution function (PDF) analysis optimized for sensitivity to dilute species, complemented by mass spectrometry, electron microscopy, and density functional theory calculations. We observe that despite rapid formation of the crystalline product, a high concentration of Zn(2-MeIm)4 (2-MeIm = 2-methylimidazolate) initially forms and persists as stable clusters over long times. A secondary, amorphous phase also pervades during the synthesis, which has a structural similarity to the final ZIF-8 and may act as an intermediate to the final product.

  1. Multicriteria Analysis of Assembling Buildings from Steel Frame Structures

    Science.gov (United States)

    Miniotaite, Ruta

    2017-10-01

    Steel frame structures are often used in the construction of public and industrial buildings. They are used for: all types of slope roofs; walls of newly-built public and industrial buildings; load bearing structures; roofs of renovated buildings. The process of assembling buildings from steel frame structures should be analysed as an integrated process influenced by such factors as construction materials and machinery used, the qualification level of construction workers, complexity of work, available finance. It is necessary to find a rational technological design solution for assembling buildings from steel frame structures by conducting a multiple criteria analysis. The analysis provides a possibility to evaluate the engineering considerations and find unequivocal solutions. The rational alternative of a complex process of assembling buildings from steel frame structures was found through multiple criteria analysis and multiple criteria evaluation. In multiple criteria evaluation of technological solutions for assembling buildings from steel frame structures by pairwise comparison method the criteria by significance are distributed as follows: durability is the most important criterion in the evaluation of alternatives; the price (EUR/unit of measurement) of a part of assembly process; construction workers’ qualification level (category); mechanization level of a part of assembling process (%), and complexity of assembling work (in points) are less important criteria.

  2. Energy-Water System Solutions | Energy Analysis | NREL

    Science.gov (United States)

    System Solutions Energy-Water System Solutions NREL has been a pioneer in the development of energy -water system solutions that explicitly address and optimize energy-water tradeoffs. NREL has evaluated energy-water system solutions for Department of Defense bases, islands, communities recovering from

  3. Automated analysis and design of complex structures

    International Nuclear Information System (INIS)

    Wilson, E.L.

    1977-01-01

    This paper discusses the following: 1. The relationship of analysis to design. 2. New methods of analysis. 3. Improved finite elements. 4. Effect of minicomputer on structural analysis methods. 5. The use of system of microprocessors for nonlinear structural analysis. 6. The role of interacting graphics systems in future analysis and design. The discussion focusses on the impact of new inexpensive computer hardware on design and analysis methods. (Auth.)

  4. Structural and thermal characterization of hemicelluloses isolated by organic solvents and alkaline solutions from Tamarix austromongolica.

    Science.gov (United States)

    Sun, Yong-Chang; Wen, Jia-Long; Xu, Feng; Sun, Run-Cang

    2011-05-01

    Three organosolv and three alkaline hemicellulosic fractions were prepared from lignocellulosic biomass of the fast-growing shrub Tamarix austromongolica (Tamarix Linn.). Sugar analysis revealed that the organosolv-soluble fractions contained a higher content of glucose (33.7-6.5%) and arabinose (14.8-5.6%), and a lower content of xylose (62.2-54.8%) than the hemicellulosic fractions isolated with aqueous alkali solutions. A relatively high concentration of alkali resulted in a decreasing trend of the xylose/4-O-methyl-D-glucuronic acid ratio in the alkali-soluble fractions. The results of NMR analysis supported a major substituted structure based on a linear polymer of β-(1→4)-linked d-xylopyranosyl residues, having ramifications of α-L-arabinofuranose and 4-O-methyl-D-glucuronic acid residues monosubstituted at O-3 and O-2, respectively. Thermogravimetric analysis revealed that one step of major mass loss occurred between 200-400°C, as hemicelluloses devolatilized with total volatile yield of about 55%. It was found that organosolv-soluble fractions are more highly ramified, and showed a higher thermal stability than the alkali-soluble fractions. Copyright © 2011 Elsevier Ltd. All rights reserved.

  5. Materials, used in historical buildings, analysis methods and solutions puroposals

    Science.gov (United States)

    Döndüren, M. Sami; Sişik, Ozlem

    2017-10-01

    Most of historical buildings are built with pressure principle and have the characteristics of masonry structures. Therefore, the structure components of buildings are constituted bearing walls, columns, buttresses, vaults and domes. Natural stone, cut stone, rubble stone brick or alternate materials were used in the bearing elements. Brick-dust and mortar with more binding feature were used as combination elements. In time, some problems were occurred in used materials and in structure as a result of various effects. Therefore, it is necessary to apply various applications in framework of repair and strengthening of buildings. In this study, restoration of historic buildings and the control of the adequacy of the bearing systems as one most important part of structure were examined. For this purpose, static analysis of Edirne-Merkez Demirtaş (Timurtaş) mosque located in Edirne was tested. Testes could give suggestions and be applied if buildings needed be revealed. The structure was modelled with finite element model of sap2000 package program and the forces generated under various loads and stresses, the occurred deformation due to that, overflow of allowable stress of this deformation and stresses were investigated. As the results of this study can be note that the maximum compressive stress at the construction is calculated as 1.1 MPa.

  6. Materials, used in historical buildings, analysis methods and solutions puroposals

    Directory of Open Access Journals (Sweden)

    Döndüren M.Sami

    2017-01-01

    Full Text Available Most of historical buildings are built with pressure principle and have the characteristics of masonry structures. Therefore, the structure components of buildings are constituted bearing walls, columns, buttresses, vaults and domes. Natural stone, cut stone, rubble stone brick or alternate materials were used in the bearing elements. Brick-dust and mortar with more binding feature were used as combination elements. In time, some problems were occurred in used materials and in structure as a result of various effects. Therefore, it is necessary to apply various applications in framework of repair and strengthening of buildings. In this study, restoration of historic buildings and the control of the adequacy of the bearing systems as one most important part of structure were examined. For this purpose, static analysis of Edirne-Merkez Demirtaş (Timurtaş mosque located in Edirne was tested. Testes could give suggestions and be applied if buildings needed be revealed. The structure was modelled with finite element model of sap2000 package program and the forces generated under various loads and stresses, the occurred deformation due to that, overflow of allowable stress of this deformation and stresses were investigated. As the results of this study can be note that the maximum compressive stress at the construction is calculated as 1.1 MPa.

  7. X-ray diffraction study on the structure of concentrated aqueous solutions involving alanine molecules with different optical activities

    International Nuclear Information System (INIS)

    Kameda, Yasuo; Okuyama, Aya; Amo, Yuko; Usuki, Takeshi; Kohara, Shinji

    2007-01-01

    X-ray diffraction measurements on aqueous 2.5 mol% DL-, L-, and D-alanine solutions in D 2 O were carried out at 26±2degC in order to obtain information concerning the difference in the hydrogen-bonded structure between aqueous solutions involving amino acid molecules with different optical activities. The difference function, Δi inter (Q), between intermolecular interference term observed for DL- and L-alanine and between DL- and D-alanine solutions both exhibited a first peak at Q=1.6 A -1 , followed by oscillatory features extending to higher-Q region, implying that there is a difference in the intermolecular structure is present between these solutions. The difference distribution function, Δg inter (r), obtained from the Fourier transform of the Δi inter (Q) between DL- and L-, and between DL- and D-alanine solutions showed an obvious negative peak at r=2.8 A, which was attributed to the nearest neighbor hydrogen-bonded O...O interaction. The least squares fitting analysis of the observed Δi inter (Q) showed that the intermolecular O...O distance and the difference in the coordination number between DL- and L-, and between DL- and D-alanine solutions are 2.76(2) A and -0.18(1), and 2.81(3) A and -0.18(1), respectively. It was concluded that the intermolecular hydrogen-bonded network in aqueous L- and D-alanine solutions is stronger than that in the DL-alanine solution. (author)

  8. Stability analysis of a pressure-solution surface

    Science.gov (United States)

    Gal, Doron; Nur, Amos; Aharonov, Einat

    We present a linear stability analysis of a dissolution surface subjected to non-hydrostatic stress. A sinusoidal perturbation is imposed on an initially flat solid/fluid interface, and the consequent changes in elastic strain energy and surface energy are calculated. Our results demonstrate that if the far-field lateral stresses are either greater, or much smaller than the fluid pressure, the perturbed configuration has a lower strain energy than the initial one. For wavelengths greater than a critical wavelength this energy decrease may be large enough to offset the increased surface energy. Under these conditions, the perturbation grows unstably. If these conditions are not met, the surface becomes flat. The growth rate and wavelength of the maximally unstable mode depend on the mechanism of matter transport. We conclude that the instability discussed in this paper may account for the formation of stylolites and other pressure-solution phenomena, such as roughening of grain contacts.

  9. Orientational structure formation of silk fibroin with anisotropic properties in solutions; Orientastionnoe strukturoobrazovanie fibroina shelka s anizotropnymi svojstvami v rastvorakh

    Energy Technology Data Exchange (ETDEWEB)

    Kholmuminov, A A [AS RU, Institute of Polymer Chemistry and Physics, Tashkent (Uzbekistan)

    2008-06-15

    Key words:silk fibroin, dissolution, solution's model systems, gelation, orientational crystallization, optical polarization, longitudinal stream, {alpha} - {beta} transition, structure formation, phase transformations, relaxation, anisotropy of swelling and desorption, thermo- and biodegradation. Subjects of the inquiry: silk fibroin is the main subject of investigation. Fibroin's solutions were obtained on the base of water and organic solvents, containing salts. Comparative investigations were carried out by using biosolution - secretion of silkworm, solutions of silk sericin, cotton cellulose, methylcellulose, polystyrene and (co) polycrylonitrile. Aim of the inquiry: the elucidation of the regularities of silk fibroin anisotropic structures formation in the direct generation of orientational ordering in solutions taking into account of influences of its the molecular structures, configuration information, {alpha} - {beta} conformational transformations, and development jointly using polarization-optical and hydrodynamic methods to control of structure formation. And also definition of possibility fields for use biopolymers anisotropic structure formation principles. Method of inquiry: birefringence, dispersion optical rotation, circular dichroism, polarization- ultramicroscope, ultracentrifuge, viscosimetry, potentiometry, differential thermal analysis, chromatography, x-ray analysis, spectroscopy. The results achieved and their novelty: the physical regularity amorphous-crystalline fibroin dissolutions in salt-containing solvents based on chains melting, distribution and redistribution were recognized; fibroin statistical parameters, molecular-mass and conformational characteristics were established; It was shown that fibroin molecules turned into fully uncoiled and oriented state with the breakdown decay of {alpha}-spiral chain sections by I type phase transition mechanism, but in oriented state with {alpha}-spiral conservation by II type transition; the

  10. Analysis of solute transport in plants using positron emission tomography

    International Nuclear Information System (INIS)

    Partelova, D.

    2016-01-01

    In the first part of the work, geometrically and radiochemically characterized standards (phantoms) imitating the plant tissues and allowing the exact quantification of visualised radioindicator in plant tissues were designed and prepared within the study of visual and analytical characteristics of used positron emission tomograph (microPET system) commercially developed for animal objects at visualization of thin objects. Individual experiments carried out by exposure of excised leaves of tobacco (Nicotiana tabacum L.) or radish (Raphanus sativus L.) in solutions of 2-deoxy-2-fluoro-D-glucose labelled with positron emitter 18 F (2-[ 18 F]FDG) containing 10-, 100-, or 1000-times higher concentrations of D-glucose (c glu ) in comparison with the original 2-[ 18 F]FDG solution showed that the significant changes in visualisation of 2-[ 18 F]FDG distribution as well as in chemical portion of 2-[ 18 F]FDG within the leaf blade were observed as result of increased c glu . In the experiments with the whole plants of tobacco or radish exposed in 2-[ 18 F]FDG solution through the root system, only minimal translocation of 18 F radioactivity into the above-ground parts of plants, also in the case of increased c glu , was observed, which suggest the role of root system as a selective barrier of 2-[ 18 F]FDG transport from roots to the above-ground parts. On the basis of mentioned knowledge and analytical approaches (application of prepared phantoms), the dynamic study of 2-[ 18 F]FDG uptake and transport within the excised leaf of tobacco or whole radish plant was carried out. The description of these processes was realized through the 3D PET images and through the quantification of 2-[ 18 F]FDG distribution within the chosen regions of interest from the point of view of accumulated 18 F radioactivity (in Bq) or amount of D-glucose (in μg) as well. Application of methods of multivariate analysis allows to found the similarities between studied objects mainly from the point

  11. Augmentation of DAA Staggered – Solution Equations in Underwater Shock Problems for Singular Structural Mass Matrices

    OpenAIRE

    DeRuntz Jr., John A.

    2005-01-01

    The numerical solution of underwater shock fluid – structure interaction problems using boundary element/finite element techniques became tractable through the development of the family of Doubly Asymptotic Approximations (DAA). Practical implementation of the method has relied on the so-called augmentation of the DAA equations. The fluid and structural systems are respectively coupled by the structural acceleration vector in the surface normal direction on the right hand side of the DAA equa...

  12. Structure solution of DNA-binding proteins and complexes with ARCIMBOLDO libraries

    Energy Technology Data Exchange (ETDEWEB)

    Pröpper, Kevin [University of Göttingen, (Germany); Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Meindl, Kathrin; Sammito, Massimo [Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Dittrich, Birger; Sheldrick, George M. [University of Göttingen, (Germany); Pohl, Ehmke, E-mail: ehmke.pohl@durham.ac.uk [Durham University, (United Kingdom); Usón, Isabel, E-mail: ehmke.pohl@durham.ac.uk [Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Institucio Catalana de Recerca i Estudis Avancats (ICREA), (Spain); University of Göttingen, (Germany)

    2014-06-01

    The structure solution of DNA-binding protein structures and complexes based on the combination of location of DNA-binding protein motif fragments with density modification in a multi-solution frame is described. Protein–DNA interactions play a major role in all aspects of genetic activity within an organism, such as transcription, packaging, rearrangement, replication and repair. The molecular detail of protein–DNA interactions can be best visualized through crystallography, and structures emphasizing insight into the principles of binding and base-sequence recognition are essential to understanding the subtleties of the underlying mechanisms. An increasing number of high-quality DNA-binding protein structure determinations have been witnessed despite the fact that the crystallographic particularities of nucleic acids tend to pose specific challenges to methods primarily developed for proteins. Crystallographic structure solution of protein–DNA complexes therefore remains a challenging area that is in need of optimized experimental and computational methods. The potential of the structure-solution program ARCIMBOLDO for the solution of protein–DNA complexes has therefore been assessed. The method is based on the combination of locating small, very accurate fragments using the program Phaser and density modification with the program SHELXE. Whereas for typical proteins main-chain α-helices provide the ideal, almost ubiquitous, small fragments to start searches, in the case of DNA complexes the binding motifs and DNA double helix constitute suitable search fragments. The aim of this work is to provide an effective library of search fragments as well as to determine the optimal ARCIMBOLDO strategy for the solution of this class of structures.

  13. 15N-Labelling and structure determination of adamantylated azolo-azines in solution

    Directory of Open Access Journals (Sweden)

    Sergey L. Deev

    2017-11-01

    Full Text Available Determining the accurate chemical structures of synthesized compounds is essential for biomedical studies and computer-assisted drug design. The unequivocal determination of N-adamantylation or N-arylation site(s in nitrogen-rich heterocycles, characterized by a low density of hydrogen atoms, using NMR methods at natural isotopic abundance is difficult. In these compounds, the heterocyclic moiety is covalently attached to the carbon atom of the substituent group that has no bound hydrogen atoms, and the connection between the two moieties of the compound cannot always be established via conventional 1H-1H and 1H-13C NMR correlation experiments (COSY and HMBC, respectively or nuclear Overhauser effect spectroscopy (NOESY or ROESY. The selective incorporation of 15N-labelled atoms in different positions of the heterocyclic core allowed for the use of 1H-15N (JHN and 13C-15N (JCN coupling constants for the structure determinations of N-alkylated nitrogen-containing heterocycles in solution. This method was tested on the N-adamantylated products in a series of azolo-1,2,4-triazines and 1,2,4-triazolo[1,5-a]pyrimidine. The syntheses of adamantylated azolo-azines were based on the interactions of azolo-azines and 1-adamatanol in TFA solution. For azolo-1,2,4-triazinones, the formation of mixtures of N-adamantyl derivatives was observed. The JHN and JCN values were measured using amplitude-modulated 1D 1H spin-echo experiments with the selective inversion of the 15N nuclei and line-shape analysis in the 1D 13С spectra acquired with selective 15N decoupling, respectively. Additional spin–spin interactions were detected in the 15N-HMBC spectra. NMR data and DFT (density functional theory calculations permitted to suggest a possible mechanism of isomerization for the adamantylated products of the azolo-1,2,4-triazines. The combined analysis of the JHN and JCN couplings in 15N-labelled compounds provides an efficient method for the structure

  14. Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Erenburg, S.B. E-mail: simon@che.nsk.su; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N

    2000-06-21

    CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested.

  15. Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

    International Nuclear Information System (INIS)

    Erenburg, S.B.; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N.

    2000-01-01

    CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested

  16. Electronic structure tautomerism, and mechanism of H-D exchange in imidazole aqueous solutions

    International Nuclear Information System (INIS)

    Borisov, Yu.A.; Vorob'eva, N.P.; Abronin, I.A.; Kolomiets, A.F.

    1988-01-01

    The imidazole electronic structure in a gaseous phase is studied taking into account the influence of solvation effects in aqueous solutions. Possible mechanisms of tautomeric transformations and H-D exchange reactions with water molecules are discussed. Using the quantum chemistry methods, it is shown that the intramolecular mechanism of imidazole isomerization in the gaseous phase and the aqueous solution is unprofitable, and the intermolecular mechanism can proceed through the stage of protonated and carbene form formation

  17. Structural basis for solute transport, nucleotide regulation, and immunological recognition of Neisseria meningitidis PorB

    Energy Technology Data Exchange (ETDEWEB)

    Tanabe, Mikio; Nimigean, Crina M.; Iverson, T.M. (Weill-Med); (Vanderbilt)

    2010-06-25

    PorB is the second most prevalent outer membrane protein in Neisseria meningitidis. PorB is required for neisserial pathogenesis and can elicit a Toll-like receptor mediated host immune response. Here, the x-ray crystal structure of PorB has been determined to 2.3 {angstrom} resolution. Structural analysis and cocrystallization studies identify three putative solute translocation pathways through the channel pore: One pathway transports anions nonselectively, one transports cations nonselectively, and one facilitates the specific uptake of sugars. During infection, PorB likely binds host mitochondrial ATP, and cocrystallization with the ATP analog AMP-PNP suggests that binding of nucleotides regulates these translocation pathways both by partial occlusion of the pore and by restricting the motion of a putative voltage gating loop. PorB is located on the surface of N. meningitidis and can be recognized by receptors of the host innate immune system. Features of PorB suggest that Toll-like receptor mediated recognition outer membrane proteins may be initiated with a nonspecific electrostatic attraction.

  18. Effect of iron oxide loading on magnetoferritin structure in solution as revealed by SAXS and SANS.

    Science.gov (United States)

    Melníková, L; Petrenko, V I; Avdeev, M V; Garamus, V M; Almásy, L; Ivankov, O I; Bulavin, L A; Mitróová, Z; Kopčanský, P

    2014-11-01

    Synthetic biological macromolecule of magnetoferritin containing an iron oxide core inside a protein shell (apoferritin) is prepared with different content of iron. Its structure in aqueous solution is analysed by small-angle synchrotron X-ray (SAXS) and neutron (SANS) scattering. The loading factor (LF) defined as the average number of iron atoms per protein is varied up to LF=800. With an increase of the LF, the scattering curves exhibit a relative increase in the total scattered intensity, a partial smearing and a shift of the match point in the SANS contrast variation data. The analysis shows an increase in the polydispersity of the proteins and a corresponding effective increase in the relative content of magnetic material against the protein moiety of the shell with the LF growth. At LFs above ∼150, the apoferritin shell undergoes structural changes, which is strongly indicative of the fact that the shell stability is affected by iron oxide presence. Copyright © 2014 Elsevier B.V. All rights reserved.

  19. [Structure of crambin in solution, crystal and in the trajectories of molecular dynamics simulations].

    Science.gov (United States)

    Abaturov, L V; Nosova, N G

    2013-01-01

    The mechanisms of the three-dimensional crambin structure alterations in the crystalline environments and in the trajectories of the molecular dynamics simulations in the vacuum and crystal surroundings have been analyzed. In the crystalline state and in the solution the partial regrouping of remote intramolecular packing contacts, involved in the formation and stabilization of the tertiary structure of the crambin molecule, occurs in NMR structures. In the crystalline state it is initiated by the formation of the intermolecular contacts, the conformational influence of its appearance is distributed over the structure. The changes of the conformations and positions of the residues of the loop segments, where the intermolecular contacts of the crystal surroundings are preferably concentrated, are most observable. Under the influence of these contacts the principal change of the regular secondary structure of crambin is taking place: extension of the two-strand beta structure to the three-strand structure with the participation of the single last residue N46 of the C-terminal loop. In comparison with the C-terminal loop the more profound changes are observed in the conformation and the atomic positions of the backbone atoms and in the solvent accessibility of the residues of the interhelical loop. In the solution of the ensemble of the 8 NMR structures relative accessibility to the solvent differs more noticeably also in the region of the loop segments and rather markedly in the interhelical loop. In the crambin cryogenic crystal structures the positions of the atoms of the backbone and/or side chain of 14-18 of 46 residues are discretely disordered. The disorganizations of at least 8 of 14 residues occur directly in the regions of the intermolecular contacts and another 5 residues are disordered indirectly through the intramolecular contacts with the residues of the intermolecular contacts. Upon the molecular dynamics simulation in the vacuum surrounding as in the

  20. An efficient closed-form solution for acoustic emission source location in three-dimensional structures

    Directory of Open Access Journals (Sweden)

    Xibing Li

    2014-02-01

    Full Text Available This paper presents an efficient closed-form solution (ECS for acoustic emission(AE source location in three-dimensional structures using time difference of arrival (TDOA measurements from N receivers, N ≥ 6. The nonlinear location equations of TDOA are simplified to linear equations. The unique analytical solution of AE sources for unknown velocity system is obtained by solving the linear equations. The proposed ECS method successfully solved the problems of location errors resulting from measured deviations of velocity as well as the existence and multiplicity of solutions induced by calculations of square roots in existed close-form methods.

  1. Micro-scale NMR Experiments for Monitoring the Optimization of Membrane Protein Solutions for Structural Biology.

    Science.gov (United States)

    Horst, Reto; Wüthrich, Kurt

    2015-07-20

    Reconstitution of integral membrane proteins (IMP) in aqueous solutions of detergent micelles has been extensively used in structural biology, using either X-ray crystallography or NMR in solution. Further progress could be achieved by establishing a rational basis for the selection of detergent and buffer conditions, since the stringent bottleneck that slows down the structural biology of IMPs is the preparation of diffracting crystals or concentrated solutions of stable isotope labeled IMPs. Here, we describe procedures to monitor the quality of aqueous solutions of [ 2 H, 15 N]-labeled IMPs reconstituted in detergent micelles. This approach has been developed for studies of β-barrel IMPs, where it was successfully applied for numerous NMR structure determinations, and it has also been adapted for use with α-helical IMPs, in particular GPCRs, in guiding crystallization trials and optimizing samples for NMR studies (Horst et al ., 2013). 2D [ 15 N, 1 H]-correlation maps are used as "fingerprints" to assess the foldedness of the IMP in solution. For promising samples, these "inexpensive" data are then supplemented with measurements of the translational and rotational diffusion coefficients, which give information on the shape and size of the IMP/detergent mixed micelles. Using microcoil equipment for these NMR experiments enables data collection with only micrograms of protein and detergent. This makes serial screens of variable solution conditions viable, enabling the optimization of parameters such as the detergent concentration, sample temperature, pH and the composition of the buffer.

  2. Ice crystallization in ultrafine water-salt aerosols: nucleation, ice-solution equilibrium, and internal structure.

    Science.gov (United States)

    Hudait, Arpa; Molinero, Valeria

    2014-06-04

    Atmospheric aerosols have a strong influence on Earth's climate. Elucidating the physical state and internal structure of atmospheric aqueous aerosols is essential to predict their gas and water uptake, and the locus and rate of atmospherically important heterogeneous reactions. Ultrafine aerosols with sizes between 3 and 15 nm have been detected in large numbers in the troposphere and tropopause. Nanoscopic aerosols arising from bubble bursting of natural and artificial seawater have been identified in laboratory and field experiments. The internal structure and phase state of these aerosols, however, cannot yet be determined in experiments. Here we use molecular simulations to investigate the phase behavior and internal structure of liquid, vitrified, and crystallized water-salt ultrafine aerosols with radii from 2.5 to 9.5 nm and with up to 10% moles of ions. We find that both ice crystallization and vitrification of the nanodroplets lead to demixing of pure water from the solutions. Vitrification of aqueous nanodroplets yields nanodomains of pure low-density amorphous ice in coexistence with vitrified solute rich aqueous glass. The melting temperature of ice in the aerosols decreases monotonically with an increase of solute fraction and decrease of radius. The simulations reveal that nucleation of ice occurs homogeneously at the subsurface of the water-salt nanoparticles. Subsequent ice growth yields phase-segregated, internally mixed, aerosols with two phases in equilibrium: a concentrated water-salt amorphous mixture and a spherical cap-like ice nanophase. The surface of the crystallized aerosols is heterogeneous, with ice and solution exposed to the vapor. Free energy calculations indicate that as the concentration of salt in the particles, the advance of the crystallization, or the size of the particles increase, the stability of the spherical cap structure increases with respect to the alternative structure in which a core of ice is fully surrounded by

  3. Solution Structure of LXXLL-related Cofactor Peptide of Orphan Nuclear Receptor FTZ-F1

    Energy Technology Data Exchange (ETDEWEB)

    Yun, Ji Hye; Lee, Chul Jin; Jung, Jin Won; Lee, Weon Tae [Yonsei University, Seoul (Korea, Republic of)

    2012-02-15

    Functional interaction between Drosophila orphan receptor FTZ-F1 (NR5A3) and a segmentation gene product fushi tarazu (FTZ) is crucial for regulating genes related to define the identities of alternate segmental regions in the Drosophila embryo. FTZ binding to the ligand-binding domain (LBD) of FTZ-F1 is of essence in activating its transcription process. We determined solution structures of the cofactor peptide (FTZ{sup PEP}) derived from FTZ by NMR spectroscopy. The cofactor peptide showed a nascent helical conformation in aqueous solution, however, the helicity was increased in the presence of TFE. Furthermore, FTZ{sup PEP} formed α- helical conformation upon FTZ-F1 binding, which provides a receptor bound structure of FTZ{sup PEP}. The solution structure of FTZ{sup PEP} in the presence of FTZ-F1 displays a long stretch of the α-helix with a bend in the middle of helix.

  4. Solution Structure of LXXLL-related Cofactor Peptide of Orphan Nuclear Receptor FTZ-F1

    International Nuclear Information System (INIS)

    Yun, Ji Hye; Lee, Chul Jin; Jung, Jin Won; Lee, Weon Tae

    2012-01-01

    Functional interaction between Drosophila orphan receptor FTZ-F1 (NR5A3) and a segmentation gene product fushi tarazu (FTZ) is crucial for regulating genes related to define the identities of alternate segmental regions in the Drosophila embryo. FTZ binding to the ligand-binding domain (LBD) of FTZ-F1 is of essence in activating its transcription process. We determined solution structures of the cofactor peptide (FTZ PEP ) derived from FTZ by NMR spectroscopy. The cofactor peptide showed a nascent helical conformation in aqueous solution, however, the helicity was increased in the presence of TFE. Furthermore, FTZ PEP formed α- helical conformation upon FTZ-F1 binding, which provides a receptor bound structure of FTZ PEP . The solution structure of FTZ PEP in the presence of FTZ-F1 displays a long stretch of the α-helix with a bend in the middle of helix

  5. PLASTIC ANALYSIS OF STEEL FRAME STRUCTURE

    Directory of Open Access Journals (Sweden)

    M. Rogac

    2013-05-01

    Full Text Available This paper presents the plastic analysis of steel frame structure loaded by gravity loads. By applying the cinematic theorem of ultimate analysis, the ultimate load for the case of elastic - ideally plastic material is calculated. The identical structure was treated in the computer program SAP2000 where the zone of material reinforcement in the plastic area was covered. Keywords: Steel frame structure, plastic analysis, ultimate gravity load, material reinforcement.

  6. Robustness Analysis of Kinetic Structures

    DEFF Research Database (Denmark)

    Kirkegaard, Poul Henning; Sørensen, John Dalsgaard

    2009-01-01

    Kinetic structures in architecture follows a new trend which is emerging in responsive architecture coined by Nicholas Negroponte when he proposed that architecture may benefit from the integration of computing power into built spaces and structures, and that better performing, more rational...

  7. Analysis of Android Device-Based Solutions for Fall Detection

    Directory of Open Access Journals (Sweden)

    Eduardo Casilari

    2015-07-01

    Full Text Available Falls are a major cause of health and psychological problems as well as hospitalization costs among older adults. Thus, the investigation on automatic Fall Detection Systems (FDSs has received special attention from the research community during the last decade. In this area, the widespread popularity, decreasing price, computing capabilities, built-in sensors and multiplicity of wireless interfaces of Android-based devices (especially smartphones have fostered the adoption of this technology to deploy wearable and inexpensive architectures for fall detection. This paper presents a critical and thorough analysis of those existing fall detection systems that are based on Android devices. The review systematically classifies and compares the proposals of the literature taking into account different criteria such as the system architecture, the employed sensors, the detection algorithm or the response in case of a fall alarms. The study emphasizes the analysis of the evaluation methods that are employed to assess the effectiveness of the detection process. The review reveals the complete lack of a reference framework to validate and compare the proposals. In addition, the study also shows that most research works do not evaluate the actual applicability of the Android devices (with limited battery and computing resources to fall detection solutions.

  8. Analysis of Android Device-Based Solutions for Fall Detection.

    Science.gov (United States)

    Casilari, Eduardo; Luque, Rafael; Morón, María-José

    2015-07-23

    Falls are a major cause of health and psychological problems as well as hospitalization costs among older adults. Thus, the investigation on automatic Fall Detection Systems (FDSs) has received special attention from the research community during the last decade. In this area, the widespread popularity, decreasing price, computing capabilities, built-in sensors and multiplicity of wireless interfaces of Android-based devices (especially smartphones) have fostered the adoption of this technology to deploy wearable and inexpensive architectures for fall detection. This paper presents a critical and thorough analysis of those existing fall detection systems that are based on Android devices. The review systematically classifies and compares the proposals of the literature taking into account different criteria such as the system architecture, the employed sensors, the detection algorithm or the response in case of a fall alarms. The study emphasizes the analysis of the evaluation methods that are employed to assess the effectiveness of the detection process. The review reveals the complete lack of a reference framework to validate and compare the proposals. In addition, the study also shows that most research works do not evaluate the actual applicability of the Android devices (with limited battery and computing resources) to fall detection solutions.

  9. Analysis of Android Device-Based Solutions for Fall Detection

    Science.gov (United States)

    Casilari, Eduardo; Luque, Rafael; Morón, María-José

    2015-01-01

    Falls are a major cause of health and psychological problems as well as hospitalization costs among older adults. Thus, the investigation on automatic Fall Detection Systems (FDSs) has received special attention from the research community during the last decade. In this area, the widespread popularity, decreasing price, computing capabilities, built-in sensors and multiplicity of wireless interfaces of Android-based devices (especially smartphones) have fostered the adoption of this technology to deploy wearable and inexpensive architectures for fall detection. This paper presents a critical and thorough analysis of those existing fall detection systems that are based on Android devices. The review systematically classifies and compares the proposals of the literature taking into account different criteria such as the system architecture, the employed sensors, the detection algorithm or the response in case of a fall alarms. The study emphasizes the analysis of the evaluation methods that are employed to assess the effectiveness of the detection process. The review reveals the complete lack of a reference framework to validate and compare the proposals. In addition, the study also shows that most research works do not evaluate the actual applicability of the Android devices (with limited battery and computing resources) to fall detection solutions. PMID:26213928

  10. Small-angle x-ray scattering investigation of the solution structure of troponin C

    International Nuclear Information System (INIS)

    Hubbard, S.R.; Hodgson, K.O.; Doniach, S.

    1988-01-01

    X-ray crystallographic studies of troponin C have revealed a novel protein structure consisting of two globular domains, each containing two Ca 2+ -binding sites, connected via a nine-turn alpha-helix, three turns of which are fully exposed to solvent. Since the crystals were grown at pH approximately 5, it is of interest to determine whether this structure is applicable to the protein in solution under physiological conditions. We have used small-angle x-ray scattering to examine the solution structure of troponin C at pH 6.8 and the effect of Ca 2+ on the structure. The scattering data are consistent with an elongated structure in solution with a radius of gyration of approximately 23.0 A, which is quite comparable to that computed for the crystal structure. The experimental scattering profile and the scattering profile computed from the crystal structure coordinates do, however, exhibit differences at the 40-A level. A weak Ca 2+ -facilitated dimerization of troponin C was observed. The data rule out large Ca 2+ -induced structural changes, indicating rather that the molecule with Ca 2+ bound is only slightly more compact than the Ca 2+ -free molecule

  11. Modeling, Analysis, and Optimization Issues for Large Space Structures

    Science.gov (United States)

    Pinson, L. D. (Compiler); Amos, A. K. (Compiler); Venkayya, V. B. (Compiler)

    1983-01-01

    Topics concerning the modeling, analysis, and optimization of large space structures are discussed including structure-control interaction, structural and structural dynamics modeling, thermal analysis, testing, and design.

  12. An approximate methods approach to probabilistic structural analysis

    Science.gov (United States)

    Mcclung, R. C.; Millwater, H. R.; Wu, Y.-T.; Thacker, B. H.; Burnside, O. H.

    1989-01-01

    A probabilistic structural analysis method (PSAM) is described which makes an approximate calculation of the structural response of a system, including the associated probabilistic distributions, with minimal computation time and cost, based on a simplified representation of the geometry, loads, and material. The method employs the fast probability integration (FPI) algorithm of Wu and Wirsching. Typical solution strategies are illustrated by formulations for a representative critical component chosen from the Space Shuttle Main Engine (SSME) as part of a major NASA-sponsored program on PSAM. Typical results are presented to demonstrate the role of the methodology in engineering design and analysis.

  13. Solution spectroelectrochemical cell for in situ X-ray absorption fine structure

    International Nuclear Information System (INIS)

    Antonio, M.R.; Soderholm, L.

    1995-01-01

    A purpose-built spectroelectrochemical cell for in situ fluorescence XAFS (X-ray Absorption Fine Structure) measurements of bulk solution species during constant-potential electrolysis is described. The cell performance was demonstrated by the collection of europium L 3 -edge XANES (X-ray Absorption Near Edge Structure) throughout the course of electrolysis of an aqueous solution of EuCl 3 ·6H 2 O in 1 M H 2 SO 4 . The europium L 3 -edge resonances reported here for the Eu III and Eu II ions demonstrate that their 2p 3/2 → 5d electronic transition probabilities are not the same

  14. A Solution Adaptive Structured/Unstructured Overset Grid Flow Solver with Applications to Helicopter Rotor Flows

    Science.gov (United States)

    Duque, Earl P. N.; Biswas, Rupak; Strawn, Roger C.

    1995-01-01

    This paper summarizes a method that solves both the three dimensional thin-layer Navier-Stokes equations and the Euler equations using overset structured and solution adaptive unstructured grids with applications to helicopter rotor flowfields. The overset structured grids use an implicit finite-difference method to solve the thin-layer Navier-Stokes/Euler equations while the unstructured grid uses an explicit finite-volume method to solve the Euler equations. Solutions on a helicopter rotor in hover show the ability to accurately convect the rotor wake. However, isotropic subdivision of the tetrahedral mesh rapidly increases the overall problem size.

  15. Influence of bio-solution pretreatment on the structure, reactivity and torrefaction of bamboo

    International Nuclear Information System (INIS)

    Chen, Wei-Hsin; Chu, Yen-Shih; Lee, Wen-Jhy

    2017-01-01

    Highlights: • A bio-solution of natural organic enzyme-7F (NOE-7F) is used to pretreat bamboo. • The bio-solution removes hemicellulose in powdered bamboo significantly. • Bamboo powder pretreated by bio-solution may be feasible for producing bioethanol. • Penetration of bio-solution into block bamboo controls the pretreatment mechanism. • The homogeneity of bamboo is improved by the bio-solution pretreatment. - Abstract: A bio-solution of natural organic enzyme-7F (NOE-7F) is used to pretreat bamboo, with emphasis on the influence the pretreatment upon the structure, reactivity, and torrefaction of the biomass. Two different operating modes accompanied by five different soaking durations are considered. In Mode 1 the bamboo is ground followed by pretreated by the bio-solution, and an inverse procedure is used in Mode 2. The results indicate that, with the operation of Mode 1, NOE-7F removes hemicellulose in the bamboo significantly, thereby improving the homogeneity of the biomass. This pretreated bamboo may be feasible for enzymatic hydrolysis to produce bioethanol. The penetration of the bio-solution into block bamboo becomes the controlling mechanism under Mode 2 operation, and therefore relatively less hemicellulose is consumed from Mode 2. The ignition and burnout temperatures of the pretreated bamboo are higher than those of the raw bamboo, revealing the lower reactivity and higher storage safety of the former. The atomic H/C and O/C ratios as well as the calorific value of the bamboo are insensitive to the pretreatments, whereas the crystalline structure of cellulose is affected by the bio-solution to a certain extent, regardless of Mode 1 or Mode 2 operation. This suggests that torrefaction is required if the pretreated bamboo is employed as a fuel. The pretreated bamboo with Mode 2 is more suitable for torrefaction because of higher torrefaction severity.

  16. Space-planning and structural solutions of low-rise buildings: Optimal selection methods

    Science.gov (United States)

    Gusakova, Natalya; Minaev, Nikolay; Filushina, Kristina; Dobrynina, Olga; Gusakov, Alexander

    2017-11-01

    The present study is devoted to elaboration of methodology used to select appropriately the space-planning and structural solutions in low-rise buildings. Objective of the study is working out the system of criteria influencing the selection of space-planning and structural solutions which are most suitable for low-rise buildings and structures. Application of the defined criteria in practice aim to enhance the efficiency of capital investments, energy and resource saving, create comfortable conditions for the population considering climatic zoning of the construction site. Developments of the project can be applied while implementing investment-construction projects of low-rise housing at different kinds of territories based on the local building materials. The system of criteria influencing the optimal selection of space-planning and structural solutions of low-rise buildings has been developed. Methodological basis has been also elaborated to assess optimal selection of space-planning and structural solutions of low-rise buildings satisfying the requirements of energy-efficiency, comfort and safety, and economical efficiency. Elaborated methodology enables to intensify the processes of low-rise construction development for different types of territories taking into account climatic zoning of the construction site. Stimulation of low-rise construction processes should be based on the system of approaches which are scientifically justified; thus it allows enhancing energy efficiency, comfort, safety and economical effectiveness of low-rise buildings.

  17. Autodesk Robot Structural Analysis Professional 2016 essentials

    CERN Document Server

    Marsh, Ken

    2016-01-01

    Autodesk Robot Structural Analysis Professional 2016 - Essentials is an excellent introduction to the essential features, functions, and workflows of Autodesk Robot Structural Analysis Professional. Master the tools you will need to make Robot work for you: Go from zero to proficiency with this thorough and detailed introduction to the essential concepts and workflows of Robot Structural Analysis Professional 2016. - Demystify the interface - Manipulate and manage Robot tables like a pro - Learn how to use Robot's modeling tools - Master loading techniques - Harness Robot automated load combinations - Decipher simplified seismic loading - Discover workflows for steel and concrete design - Gain insights to help troubleshoot issues Guided exercises are provided to help cement fundamental concepts in Robot Structural Analysis and drive home key functions. Get up to speed quickly with this essential text and add Robot Structural Analysis Professional 2016 to your analysis and design toolbox. New in 2016: AWC-NDS ...

  18. Exploring the structure of biological macromolecules in solution using Quokka, the small angle neutron scattering instrument, at ANSTO

    International Nuclear Information System (INIS)

    Wood, Kathleen; Jeffries, Cy M.; Knott, Robert B.; Sokolova, Anna; Jacques, David A.; Duff, Anthony P.

    2015-01-01

    Small angle neutron scattering (SANS) is widely used to extract structural parameters, shape and other types of information from a vast array of materials. The technique is applied to biological macromolecules and their complexes in solution to reveal information often not accessible by other techniques. SANS measurements on biomolecules present some particular challenges however, one of which is suitable instrumentation. This review details SANS experiments performed on two well-characterised globular proteins (lysozyme and glucose isomerase) using Quokka, the recently commissioned SANS instrument at the Australian Nuclear Science and Technology Organisation (ANSTO). The instrument configuration as well as data collection and reduction strategies for biological investigations are discussed and act as a general reference for structural biologists who use the instrument. Both model independent analysis of the two proteins and ab initio modelling illustrate that Quokka-SANS data can be used to successfully model the overall shapes of proteins in solution, providing a benchmark for users

  19. Structural analysis of an off-grid tiny house

    Science.gov (United States)

    Calluari, Karina Arias; Alonso-Marroquín, Fernando

    2017-06-01

    The off-grid technologies and tiny house movement have experimented an unprecedented growth in recent years. Putting both sides together, we are trying to achieve an economic and environmental friendly solution to the higher cost of residential properties. This solution is the construction of off-grid tiny houses. This article presents a design for a small modular off-grid house made by pine timber. A numerical analysis of the proposed tiny house was performed to ensure its structural stability. The results were compared with the suggested serviceability limit state criteria, which are contended in the Australia Guidelines Standards making this design reliable for construction.

  20. Automated analysis and design of complex structures

    International Nuclear Information System (INIS)

    Wilson, E.L.

    1977-01-01

    The present application of optimum design appears to be restricted to components of the structure rather than to the total structural system. Since design normally involved many analysis of the system any improvement in the efficiency of the basic methods of analysis will allow more complicated systems to be designed by optimum methods. The evaluation of the risk and reliability of a structural system can be extremely important. Reliability studies have been made of many non-structural systems for which the individual components have been extensively tested and the service environment is known. For such systems the reliability studies are valid. For most structural systems, however, the properties of the components can only be estimated and statistical data associated with the potential loads is often minimum. Also, a potentially critical loading condition may be completely neglected in the study. For these reasons and the previous problems associated with the reliability of both linear and nonlinear analysis computer programs it appears to be premature to place a significant value on such studies for complex structures. With these comments as background the purpose of this paper is to discuss the following: the relationship of analysis to design; new methods of analysis; new of improved finite elements; effect of minicomputer on structural analysis methods; the use of system of microprocessors for nonlinear structural analysis; the role of interacting graphics systems in future analysis and design. This discussion will focus on the impact of new, inexpensive computer hardware on design and analysis methods

  1. Structure of polysaccharide and structural analysis by x-ray

    International Nuclear Information System (INIS)

    Yuguchi, Yoshiaki

    2010-01-01

    Polysaccharides occur in plants and the living body in the solid, gel, or liquid. They have a highly structural diversity and possess the potential to be used for development of new materials and energy sources. So it is very important to understand their molecular structure under various conditions. This review introduces the structural characteristics of polysaccharides and the examples of their analysis by the X-ray scattering method. (author)

  2. Probabilistic Structural Analysis Methods (PSAM) for select space propulsion system structural components

    Science.gov (United States)

    Cruse, T. A.

    1987-01-01

    The objective is the development of several modular structural analysis packages capable of predicting the probabilistic response distribution for key structural variables such as maximum stress, natural frequencies, transient response, etc. The structural analysis packages are to include stochastic modeling of loads, material properties, geometry (tolerances), and boundary conditions. The solution is to be in terms of the cumulative probability of exceedance distribution (CDF) and confidence bounds. Two methods of probability modeling are to be included as well as three types of structural models - probabilistic finite-element method (PFEM); probabilistic approximate analysis methods (PAAM); and probabilistic boundary element methods (PBEM). The purpose in doing probabilistic structural analysis is to provide the designer with a more realistic ability to assess the importance of uncertainty in the response of a high performance structure. Probabilistic Structural Analysis Method (PSAM) tools will estimate structural safety and reliability, while providing the engineer with information on the confidence that should be given to the predicted behavior. Perhaps most critically, the PSAM results will directly provide information on the sensitivity of the design response to those variables which are seen to be uncertain.

  3. Probabilistic Structural Analysis Methods for select space propulsion system structural components (PSAM)

    Science.gov (United States)

    Cruse, T. A.; Burnside, O. H.; Wu, Y.-T.; Polch, E. Z.; Dias, J. B.

    1988-01-01

    The objective is the development of several modular structural analysis packages capable of predicting the probabilistic response distribution for key structural variables such as maximum stress, natural frequencies, transient response, etc. The structural analysis packages are to include stochastic modeling of loads, material properties, geometry (tolerances), and boundary conditions. The solution is to be in terms of the cumulative probability of exceedance distribution (CDF) and confidence bounds. Two methods of probability modeling are to be included as well as three types of structural models - probabilistic finite-element method (PFEM); probabilistic approximate analysis methods (PAAM); and probabilistic boundary element methods (PBEM). The purpose in doing probabilistic structural analysis is to provide the designer with a more realistic ability to assess the importance of uncertainty in the response of a high performance structure. Probabilistic Structural Analysis Method (PSAM) tools will estimate structural safety and reliability, while providing the engineer with information on the confidence that should be given to the predicted behavior. Perhaps most critically, the PSAM results will directly provide information on the sensitivity of the design response to those variables which are seen to be uncertain.

  4. Pipe-anchor discontinuity analysis utilizing power series solutions, Bessel functions, and Fourier series

    International Nuclear Information System (INIS)

    Williams, Dennis K.; Ranson, William F.

    2003-01-01

    One of the paradigmatic classes of problems that frequently arise in piping stress analysis discipline is the effect of local stresses created by supports and restraints attachments. Over the past 20 years, concerns have been identified by both regulatory agencies in the nuclear power industry and others in the process and chemicals industries concerning the effect of various stiff clamping arrangements on the expected life of the pipe and its various piping components. In many of the commonly utilized geometries and arrangements of pipe clamps, the elasticity problem becomes the axisymmetric stress and deformation determination in a hollow cylinder (pipe) subjected to the appropriate boundary conditions and respective loads per se. One of the geometries that serve as a pipe anchor is comprised of two pipe clamps that are bolted tightly to the pipe and affixed to a modified shoe-type arrangement. The shoe is employed for the purpose of providing an immovable base that can be easily attached either by bolting or welding to a structural steel pipe rack. Over the past 50 years, the computational tools available to the piping analyst have changed dramatically and thereby have caused the implementation of solutions to the basic problems of elasticity to change likewise. The need to obtain closed form elasticity solutions, however, has always been a driving force in engineering. The employment of symbolic calculus that is currently available through numerous software packages makes closed form solutions very economical. This paper briefly traces the solutions over the past 50 years to a variety of axisymmetric stress problems involving hollow circular cylinders employing a Fourier series representation. In the present example, a properly chosen Fourier series represent the mathematical simulation of the imposed axial displacements on the outside diametrical surface. A general solution technique is introduced for the axisymmetric discontinuity stresses resulting from an

  5. Nonlinear oscillatory rheology and structure of wormlike micellar solutions and colloidal suspensions

    Science.gov (United States)

    Gurnon, Amanda Kate

    this constitutive model are tested by comparison with experiments on model WLM solutions. Further comparisons to the nonlinear oscillatory shear responses measured from colloidal suspensions establishes this analysis as a promising, quantitative method for understanding the underlying mechanisms responsible for the nonlinear dynamic response of complex fluids. A new experimental technique is developed to measure the microstructure of complex fluids during steady and transient shear flow using small-angle neutron scattering (SANS). The Flow-SANS experimental method is now available to the broader user communities at the NIST Center for Neutron Research, Gaithersburg, MD and the Institut Laue-Langevin, Grenoble, France. Using this new method, a model shear banding WLM solution is interrogated under steady and oscillatory shear. For the first time, the flow-SANS methods identify new metastable states for shear banding WLM solutions, thus establishing the method as capable of probing new states not accessible using traditional steady or linear oscillatory shear methods. The flow-induced three-dimensional microstructure of a colloidal suspension under steady and dynamic oscillatory shear is also measured using these rheo- and flow-SANS methods. A new structure state is identified in the shear thickening regime that proves critical for defining the "hydrocluster" microstructure state of the suspension that is responsible for shear thickening. For both the suspensions and the WLM solutions, stress-SANS rules with the measured microstructures define the individual stress components arising separately from conservative and hydrodynamic forces and these are compared with the macroscopic rheology. Analysis of these results defines the crucial length- and time-scales of the transient microstructure response. The novel dynamic microstructural measurements presented in this dissertation provide new insights into the complexities of shear thickening and shear banding flow phenomena

  6. Oscillometric and conductometric analysis of aqueous and organic dosimeter solutions

    DEFF Research Database (Denmark)

    Kovacs, A.; Slezsak, I.; McLaughlin, W.L.

    1995-01-01

    Conductometric and oscillometric evaluation methods have earlier been developed to determine absorbed dose in the ethanol-monochlorobenzene dosimeter solution. Recent investigations on the same solution as well as on alanine solutions included the study of the possible use of different type ''con...... of the applicable concentration of the alanine solute and the dose (1 to 50 kGy) and dose-rate range using both electron (2.6 mu s at 13 mu A to 4 mu s at 1.0 A pulse length and beam current) and gamma radiation (0.13 to 30 kGy h(-1))....

  7. Sterilization of solutions for parenterals products. Problem analysis

    Directory of Open Access Journals (Sweden)

    Yanelys Montes-González

    2017-09-01

    Full Text Available The solutions for the formulation of parenteral products must be sterile before the aseptic formulation process. For this reason, different methods of sterilization referred in the literature are analyzed. Thermodynamic criteria that rule the sterilization are presented. Furthermore, previous experiences in the sterilization of solutions for the formulation of parental products in an autoclave are analyzed, that take large time of processing and only low volumes of solution can be handled. Using jacketed stirred tanks for the sterilization may solve the problem and, therefore, criteria for the design of the later that allow to process high volumes of solution for the formulation of parenteral products are shown.

  8. Dynamic analysis program for frame structure

    International Nuclear Information System (INIS)

    Ando, Kozo; Chiba, Toshio

    1975-01-01

    A general purpose computer program named ISTRAN/FD (Isub(HI) STRucture ANalysis/Frame structure, Dynamic analysis) has been developed for dynamic analysis of three-dimensional frame structures. This program has functions of free vibration analysis, seismic response analysis, graphic display by plotter and CRT, etc. This paper introduces ISTRAN/FD; examples of its application are shown with various problems : idealization of the cantilever, dynamic analysis of the main tower of the suspension bridge, three-dimensional vibration in the plate girder bridge, seismic response in the boiler steel structure, and dynamic properties of the underground LNG tank. In this last example, solid elements, in addition to beam elements, are especially used for the analysis. (auth.)

  9. Structure and interaction of silk fibroin and graphene oxide in concentrated solution under shear.

    Science.gov (United States)

    Zhang, Chao; Shao, Huili; Luo, Jie; Hu, Xuechao; Zhang, Yaopeng

    2018-02-01

    Considering the high biocompatibility of regenerated silk fibroin (RSF) and the good enhancement effect of graphene oxide (GO), various RSF/GO composite materials have been previously investigated, and found that GO plays a vital role in the fabrication of high-performance RSF/GO materials. However, its effects on the structure of RSF solution are unclear. Therefore, in this work, we studied the rheological and optical properties, as well as the aggregation behavior of concentrated RSF/GO solution in response to applied shear. The results demonstrated that the presence of GO sheets in RSF solution increased the shear resistance, while delayed the sol-gel transition. Moreover, GO sheets were not favorable to the formation of the ordered structures of RSF. The results from small angle X-ray scattering (SAXS) of RSF/GO solution also showed that the shear process promoted the formation of RSF/GO interface. The data also provided insights into the structural evolution within the mixture solutions, which can be beneficial to the future design and fabrication of nanofiller-reinforced high-performance materials. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. A parallel solution for high resolution histological image analysis.

    Science.gov (United States)

    Bueno, G; González, R; Déniz, O; García-Rojo, M; González-García, J; Fernández-Carrobles, M M; Vállez, N; Salido, J

    2012-10-01

    This paper describes a general methodology for developing parallel image processing algorithms based on message passing for high resolution images (on the order of several Gigabytes). These algorithms have been applied to histological images and must be executed on massively parallel processing architectures. Advances in new technologies for complete slide digitalization in pathology have been combined with developments in biomedical informatics. However, the efficient use of these digital slide systems is still a challenge. The image processing that these slides are subject to is still limited both in terms of data processed and processing methods. The work presented here focuses on the need to design and develop parallel image processing tools capable of obtaining and analyzing the entire gamut of information included in digital slides. Tools have been developed to assist pathologists in image analysis and diagnosis, and they cover low and high-level image processing methods applied to histological images. Code portability, reusability and scalability have been tested by using the following parallel computing architectures: distributed memory with massive parallel processors and two networks, INFINIBAND and Myrinet, composed of 17 and 1024 nodes respectively. The parallel framework proposed is flexible, high performance solution and it shows that the efficient processing of digital microscopic images is possible and may offer important benefits to pathology laboratories. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

  11. Augmentation of DAA Staggered – Solution Equations in Underwater Shock Problems for Singular Structural Mass Matrices

    Directory of Open Access Journals (Sweden)

    John A. DeRuntz Jr.

    2005-01-01

    Full Text Available The numerical solution of underwater shock fluid – structure interaction problems using boundary element/finite element techniques became tractable through the development of the family of Doubly Asymptotic Approximations (DAA. Practical implementation of the method has relied on the so-called augmentation of the DAA equations. The fluid and structural systems are respectively coupled by the structural acceleration vector in the surface normal direction on the right hand side of the DAA equations, and the total pressure applied to the structural equations on its right hand side. By formally solving for the acceleration vector from the structural system and substituting it into its place in the DAA equations, the augmentation introduces a term involving the inverse of the structural mass matrix. However there exist at least two important classes of problems in which the structural mass matrix is singular. This paper develops a method to carry out the augmentation for such problems using a generalized inverse technique.

  12. Analytical solutions for the study of immersed unanchored structures under seismic loading

    International Nuclear Information System (INIS)

    Mege, Romain

    2011-01-01

    In the nuclear energy industry, most of the major components are anchored to the civil works using numerous types of supports devices. These anchorages are big issues of the nuclear plant design: the implantation of the components has to be fixed definitely, stress concentration in the surroundings of the anchorage, and for immersed structure, possible loss of the impermeability. Thereby, under certain safety regulations, some structures lay directly on the ground. This is the case for in air or underwater structure, such as fuel storage racks. This solution gives more flexibility in the use of the components and a decrease of the stress. However, one has to evaluate precisely the behavior of this sliding structure, and in particular, the cumulated sliding displacement during a seismic event in order to prevent any impact with other components. During a seismic event, the unanchored structure can slide, rotate and tilt. The aim of this paper is to present analytical solutions to estimate the sliding amplitudes of different simplified systems which represent a given dynamic behavior. These simplified models are: a sliding mass and a complex sliding structure defined by its eigenmodes. Each simplified system corresponds to a different set of assumptions made on the flexibility of the structure. Two analytical solutions are presented in this article: single sliding mass and a vertical sliding beam. In each model, the fluid-structure interaction between the immersed body and the pool is modeled as hydrodynamic masses. The sliding is represented by Coulomb friction. The seismic loading can be any 3D seismic accelerogram. The analytical solutions are obtained considering the different phases of the movement and the continuity between each phase. The results are then compared to the values computed with the commercial Finite Element package ANSYS TM . The analytical curves show a good fit of the computational results. (author)

  13. Analysis and design of SSC underground structures

    International Nuclear Information System (INIS)

    Clark, G.T.

    1993-01-01

    This paper describes the analysis and design of underground structures for the Superconducting Super Collider (SSC) Project. A brief overview of the SSC Project and the types of underground structures are presented. Engineering properties and non-linear behavior of the geologic materials are reviewed. The three-dimensional sequential finite element rock-structure interaction analysis techniques developed by the author are presented and discussed. Several examples of how the method works, specific advantages, and constraints are presented. Finally, the structural designs that resulted from the sequential interaction analysis are presented

  14. First-principles study of ternary fcc solution phases from special quasirandom structures

    International Nuclear Information System (INIS)

    Shin Dongwon; Wang Yi; Liu Zikui; Walle, Axel van de

    2007-01-01

    In the present work, ternary special quasirandom structures (SQSs) for a fcc solid solution phase are generated at different compositions, x A =x B =x C =(1/3) and x A =(1/2), x B =x C =(1/4), whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-principles calculations of all the binary and ternary SQSs in the Ca-Sr-Yb system exhibit very small local relaxation. It is concluded that the fcc ternary SQSs can provide valuable information about the mixing behavior of the fcc ternary solid solution phase. The SQSs presented in this work can be widely used to study the behavior of ternary fcc solid solutions

  15. Solution structures of α-conotoxin G1 determined by two-dimensional NMR spectroscopy

    International Nuclear Information System (INIS)

    Pardi, A.; Galdes, A.; Florance, J.; Maniconte, D.

    1989-01-01

    Two-dimensional NMR data have been used to generate solution structures of α-conotoxin G1, a potent peptide antagonist of the acetylcholine receptor. Structural information was obtained in the form of proton-proton internuclear distance constraints, and initial structures were produced with a distance geometry algorithm. Energetically more favorable structures were generated by using the distance geometry structures as input for a constrained energy minimization program. The results of both of these calculations indicate that the overall backbone conformation of the molecule is well-defined by the NMR data whereas the side-chain conformations are generally less well-defined. The main structural features derived from the NMR data were the presence of tight turns centered on residues Pro 5 and Arg 9 . The solution structures are compared with previous proposed models of conotoxin G1, and the NMR data are interpreted in conjunction with chemical modification studies and structural properties of other antagonists of the acetylcholine receptor to gain insight into structure-activity relationships in these peptide toxins

  16. Pore solution in alkali-activated slag cement pastes. Relation to the composition and structure of calcium silicate hydrate

    International Nuclear Information System (INIS)

    Puertas, F.; Fernandez-Jimenez, A.; Blanco-Varela, M.T.

    2004-01-01

    In this work, the relationship between the composition of pore solution in alkali-activated slag cement (AAS) pastes activated with different alkaline activator, and the composition and structure of the main reaction products, has been studied. Pore solution was extracted from hardened AAS pastes. The analysis of the liquids was performed through different techniques: Na, Mg and Al by atomic absorption (AA), Ca ions by ionic chromatography (IC) and Si by colorimetry; pH was also determined. The solid phases were analysed by XRD, FTIR, solid-state 29 Si and 27 Al NMR and BSE/EDX. The most significant changes in the ionic composition of the pore solution of the AAS pastes activated with waterglass take place between 3 and 24 h of reaction. These changes are due to the decrease of the Na content and mainly to the Si content. Results of 29 Si MAS NMR and FTIR confirm that the activation process takes place with more intensity after 3 h (although at this age, Q 2 units already exist). The pore solution of the AAS pastes activated with NaOH shows a different evolution to this of pastes activated with waterglass. The decrease of Na and Si contents progresses with time. The nature of the alkaline activator influences the structure and composition of the calcium silicate hydrate formed as a consequence of the alkaline activation of the slag. The characteristic of calcium silicate hydrate in AAS pastes activated with waterglass is characterised by a low structural order with a low Ca/Si ratio. Besides, in this paste, Q 3 units are detected. The calcium silicate hydrate formed in the pastes activated with NaOH has a higher structural order (higher crystallinity) and contains more Al in its structure and a higher Ca/Si ratio than those obtained with waterglass

  17. Analysis of Nonlinear Dynamic Structures

    African Journals Online (AJOL)

    Bheema

    work a two degrees of freedom nonlinear system with zero memory was ... FRF is the most widely used method in structural dynamics which gives information about the ..... 3.6, which is the waterfall diagram of the same response, as well.

  18. Combining crystallography and EPR: crystal and solution structures of the multidomain cochaperone DnaJ

    Energy Technology Data Exchange (ETDEWEB)

    Barends, Thomas R. M., E-mail: thomas.barends@mpimf-heidelberg.mpg.de [MPI for Medical Research, Heidelberg (Germany); Brosi, Richard W. W. [Freie Universitat Berlin, Berlin (Germany); Steinmetz, Andrea; Scherer, Anna; Hartmann, Elisabeth; Eschenbach, Jessica; Lorenz, Thorsten [MPI for Medical Research, Heidelberg (Germany); Seidel, Ralf [MPI for Molecular Physiology, Dortmund (Germany); Shoeman, Robert L.; Zimmermann, Sabine [MPI for Medical Research, Heidelberg (Germany); Bittl, Robert [Freie Universitat Berlin, Berlin (Germany); Schlichting, Ilme; Reinstein, Jochen [MPI for Medical Research, Heidelberg (Germany)

    2013-08-01

    The crystal structure of the N-terminal part of T. thermophilus DnaJ unexpectedly showed an ordered GF domain and guided the design of a construct enabling the first structure determination of a complete DnaJ cochaperone molecule. By combining the crystal structures with spin-labelling EPR and cross-linking in solution, a dynamic view of this flexible molecule was developed. Hsp70 chaperones assist in a large variety of protein-folding processes in the cell. Crucial for these activities is the regulation of Hsp70 by Hsp40 cochaperones. DnaJ, the bacterial homologue of Hsp40, stimulates ATP hydrolysis by DnaK (Hsp70) and thus mediates capture of substrate protein, but is also known to possess chaperone activity of its own. The first structure of a complete functional dimeric DnaJ was determined and the mobility of its individual domains in solution was investigated. Crystal structures of the complete molecular cochaperone DnaJ from Thermus thermophilus comprising the J, GF and C-terminal domains and of the J and GF domains alone showed an ordered GF domain interacting with the J domain. Structure-based EPR spin-labelling studies as well as cross-linking results showed the existence of multiple states of DnaJ in solution with different arrangements of the various domains, which has implications for the function of DnaJ.

  19. Iodine K-edge EXAFS analysis of iodide ion-cyclodextrin inclusion complexes in aqueous solution

    International Nuclear Information System (INIS)

    Kaneko, T; Ueda, M; Nagamatsu, S; Konishi, T; Fujikawa, T; Mizumaki, M

    2009-01-01

    We study the structure of inclusion complexes of α-, β-, γ-cyclodextrin with mono-iodide ion in aqueous solution by means of iodine K-edge EXAFS spectroscopy. The analysis is based on the assumption that two kinds of iodide ions exist in KI-cyclodextrin aqueous solution i.e. hydrated mono-iodide ions and one-one mono-iodide-cyclodextrin inclusion complexes. In KI-α-cyclodextrin system, iodine K-edge EXAFS analyse show that the average coordination number of the oxygen atoms in water molecules in the first hydration shell decreases as the fraction of included ions increases. This result suggests that dehydration process accompanies the formation of the inclusion complex. This is not found in the case of β-cyclodextrin, indicating that in this case the iodide ions are included together with the whole first hydration shell.

  20. Comparative analysis of the construction solution variants for flat arch coverings of buildings

    Directory of Open Access Journals (Sweden)

    Ibragimov Aleksandr Mayorovich

    2014-03-01

    Full Text Available Arch structures of long span buildings’ coverings are more beneficial in respect to material expenses, than beam and frame systems. Constructive schemes of roof frameworks of arch coverings are diverse, which means their operation under loading differs much. The authors offer a number of construction solutions for flat arch coverings of long span buildings. The comparative analysis of these construction solutions is presented. The operation of radial link arch is observed. The arch consists of discontinuous top chord and radial bowstring under the single load (uniformly distributed and concentrated in nods with different spans and rises. The problem of radial link arch optimization is solved in dependence with arising forces and rise. The optimal camber of arch was found. In further works the authors plan to analyze spans more than 36 meters and solve the problem in case of asymmetrical loadings.

  1. Defect structure of cubic solid solutions of alkaline earth and rare earth fluorides

    NARCIS (Netherlands)

    DenHartog, HW

    1996-01-01

    In this paper we will consider the disorder in some cubic solid solutions consisting of one of the alkaline earth fluorides and one of the rare earth fluorides. This is an attractive group of model materials, because these materials have a rather simple overall cubic structure. We will discuss the

  2. Extending the charge-flipping method towards structure solution from incomplete data sets

    Czech Academy of Sciences Publication Activity Database

    Palatinus, Lukáš; Steurer, W.; Chapuis, G.

    2007-01-01

    Roč. 40, - (2007), s. 456-462 ISSN 0021-8898 Institutional research plan: CEZ:AV0Z10100521 Keywords : ab initio structure solution * density modification * maximum entropy method * intensity extrapolation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.629, year: 2007

  3. Influence of pore structure on solute transport in degraded and undegraded fen peat soils

    Directory of Open Access Journals (Sweden)

    C. Kleimeier

    2017-10-01

    Full Text Available In peat soils, decomposition and degradation reduce the proportion of large pores by breaking down plant debris into smaller fragments and infilling inter-particle pore spaces. This affects water flow and solute migration which, in turn, influence reactive transport processes and biogeochemical functions. In this study we conducted flow-through reactor experiments to investigate the interplay between pore structure and solute transport in samples of undegraded and degraded peat collected in Canada and Germany, respectively. The pore size distributions and transport parameters were characterised using the breakthrough curve and two-region non-equilibrium transport model analyses for a non-reactive solute. The results of transport characterisation showed a higher fraction of immobile pores in the degraded peat with higher diffusive exchanges of solutes between the mobile and immobile pores associated with the dual-porosity structure. The rates of steady-state potential nitrate reduction were compared with pore fractions and exchange coefficients to investigate the influence of pore structure on the rates of nitrate reduction. The results indicated that the degraded peat has potential to provide the necessary boundary conditions to support nitrate removal and serves as a favourable substrate for denitrification, due to the nature of its pore structure and its lower organic carbon content compared to undegraded peat.

  4. Reformulation of Maxwell's equations to incorporate near-solute solvent structure.

    Science.gov (United States)

    Yang, Pei-Kun; Lim, Carmay

    2008-09-04

    Maxwell's equations, which treat electromagnetic interactions between macroscopic charged objects in materials, have explained many phenomena and contributed to many applications in our lives. Derived in 1861 when no methods were available to determine the atomic structure of macromolecules, Maxwell's equations assume the solvent to be a structureless continuum. However, near-solute solvent molecules are highly structured, unlike far-solute bulk solvent molecules. Current methods cannot treat both the near-solute solvent structure and time-dependent electromagnetic interactions in a macroscopic system. Here, we derive "microscopic" electrodynamics equations that can treat macroscopic time-dependent electromagnetic field problems like Maxwell's equations and reproduce the solvent molecular and dipole density distributions observed in molecular dynamics simulations. These equations greatly reduce computational expense by not having to include explicit solvent molecules, yet they treat the solvent electrostatic and van der Waals effects more accurately than continuum models. They provide a foundation to study electromagnetic interactions between molecules in a macroscopic system that are ubiquitous in biology, bioelectromagnetism, and nanotechnology. The general strategy presented herein to incorporate the near-solute solvent structure would enable studies on how complex cellular protein-ligand interactions are affected by electromagnetic radiation, which could help to prevent harmful electromagnetic spectra or find potential therapeutic applications.

  5. Bifurcation analysis and the travelling wave solutions of the Klein

    Indian Academy of Sciences (India)

    In this paper, we investigate the bifurcations and dynamic behaviour of travelling wave solutions of the Klein–Gordon–Zakharov equations given in Shang et al, Comput. Math. Appl. 56, 1441 (2008). Under different parameter conditions, we obtain some exact explicit parametric representations of travelling wave solutions by ...

  6. Temporal moment analysis of solute transport in a coupled fracture ...

    Indian Academy of Sciences (India)

    by considering an inlet boundary condition of constant continuous source in a single fracture. The effect of various fracture-skin parameters like porosity, thickness and ... Study on fluid flow and transport of solute through fractures has been an .... of solutes is happening normal to the direction of flow due to the free molecular.

  7. Structural analysis in medical imaging

    International Nuclear Information System (INIS)

    Dellepiane, S.; Serpico, S.B.; Venzano, L.; Vernazza, G.

    1987-01-01

    The conventional techniques in Pattern Recognition (PR) have been greatly improved by the introduction of Artificial Intelligence (AI) approaches, in particular for knowledge representation, inference mechanism and control structure. The purpose of this paper is to describe an image understanding system, based on the integrated approach (AI - PR), developed in the author's Department to interpret Nuclear Magnetic Resonance (NMR) images. The system is characterized by a heterarchical control structure and a blackboard model for the global data-base. The major aspects of the system are pointed out, with particular reference to segmentation, knowledge representation and error recovery (backtracking). The eye slices obtained in the case of two patients have been analyzed and the related results are discussed

  8. Structural Analysis of Natural Products

    Czech Academy of Sciences Publication Activity Database

    Přichystal, Jakub; Schug, K. A.; Lemr, Karel; Novák, Jiří; Havlíček, Vladimír

    2016-01-01

    Roč. 88, č. 21 (2016), s. 10338-10346 ISSN 0003-2700 R&D Projects: GA MŠk(CZ) LO1509; GA MŠk(CZ) LH14064; GA ČR(CZ) GA16-20229S Institutional support: RVO:61388971 Keywords : IONIZATION-MASS-SPECTROMETRY * BIOSYNTHETIC GENE CLUSTERS * STRUCTURE ELUCIDATION Subject RIV: EE - Microbiology, Virology Impact factor: 6.320, year: 2016

  9. THE USE OF THE PATENT ANALYSIS METHOD FOR FINDING ANALOGUES AND PROTOTYPES OF RECEIVED TECHNICAL SOLUTIONS

    Directory of Open Access Journals (Sweden)

    Irina Petrova

    2016-03-01

    Full Text Available The research deals with the issue of the patent analysis efficiency, which is a necessary stage of seaching analogues and prototypes to obtain technical solutions. The article presents the results of analyzing the present automation systems for finding necessary information in the patent databases and identifies their advantages and disadvantages. It gives a description of the “Intellect” system, which is an example of software systems for the conceptual design stage support. Materials and Methods The article presents some of the possible ways to organize the patents-analogues search process and specific features of searching analogues and prototypes for the generated parametric structure scheme of the technical solution, which is the result of the synthesis of a new information-measuring and control system element in the “Intellect” system. The description of the proposed search query forming method is given. The article gives the structure of the patent passport, which must be stored in a database to organize the process of searcing analogues and prototypes. There given a description of algorithms for automatic adding a patent to the database, recalculating the weights while adding a patent by experts, identifying the fact of using different physical and technical effects in a patent. Results The final part of the article contains an example of the results of testing the developed subsystem implementing the proposed method. According to the test results it is concluded that the selected software and algorithmic solutions are effective.

  10. The crystal and solution structure of YdiE from Escherichia coli.

    Science.gov (United States)

    Nishimura, Kaoru; Addy, Christine; Shrestha, Rojan; Voet, Arnout R D; Zhang, Kam Y J; Ito, Yutaka; Tame, Jeremy R H

    2015-07-01

    Iron-containing porphyrins are essential for all life as electron carriers. Since iron is poorly available in an oxidizing environment, bacterial growth may be restricted by iron limitation, and this has led to the evolution of a huge variety of iron-uptake systems. Among pathogens, iron scavenging from the haemoglobin of an animal host is a common means of acquiring sufficient iron for growth. The Isd system of Staphylococcus aureus is a well studied example; the bacterium devotes considerable resources to the construction of surface proteins that deftly remove haem from haemoglobin and pass it along a chain of related proteins, eventually delivering the haem to the cytoplasm, where it can be utilized or degraded. All organisms, however, must deal with haem and related molecules, which are by their nature hydrophobic and prone to precipitate, and which tend to promote the formation of reactive oxygen species. Chaperones are an obvious solution to the problem of maintaining a pool of haem for insertion into cytochromes without allowing naked haem to cause damage. YdiE is a very small protein from Escherichia coli of only 63 residues which may play a role in haem trafficking. Here, NMR analysis and the crystal structure of the protein to high resolution are reported.

  11. Reliability analysis and assessment of structural systems

    International Nuclear Information System (INIS)

    Yao, J.T.P.; Anderson, C.A.

    1977-01-01

    The study of structural reliability deals with the probability of having satisfactory performance of the structure under consideration within any specific time period. To pursue this study, it is necessary to apply available knowledge and methodology in structural analysis (including dynamics) and design, behavior of materials and structures, experimental mechanics, and the theory of probability and statistics. In addition, various severe loading phenomena such as strong motion earthquakes and wind storms are important considerations. For three decades now, much work has been done on reliability analysis of structures, and during this past decade, certain so-called 'Level I' reliability-based design codes have been proposed and are in various stages of implementation. These contributions will be critically reviewed and summarized in this paper. Because of the undesirable consequences resulting from the failure of nuclear structures, it is important and desirable to consider the structural reliability in the analysis and design of these structures. Moreover, after these nuclear structures are constructed, it is desirable for engineers to be able to assess the structural reliability periodically as well as immediately following the occurrence of severe loading conditions such as a strong-motion earthquake. During this past decade, increasing use has been made of techniques of system identification in structural engineering. On the basis of non-destructive test results, various methods have been developed to obtain an adequate mathematical model (such as the equations of motion with more realistic parameters) to represent the structural system

  12. Dynamic Analysis of Partially Embedded Structures Considering Soil-Structure Interaction in Time Domain

    Directory of Open Access Journals (Sweden)

    Sanaz Mahmoudpour

    2011-01-01

    Full Text Available Analysis and design of structures subjected to arbitrary dynamic loadings especially earthquakes have been studied during past decades. In practice, the effects of soil-structure interaction on the dynamic response of structures are usually neglected. In this study, the effect of soil-structure interaction on the dynamic response of structures has been examined. The substructure method using dynamic stiffness of soil is used to analyze soil-structure system. A coupled model based on finite element method and scaled boundary finite element method is applied. Finite element method is used to analyze the structure, and scaled boundary finite element method is applied in the analysis of unbounded soil region. Due to analytical solution in the radial direction, the radiation condition is satisfied exactly. The material behavior of soil and structure is assumed to be linear. The soil region is considered as a homogeneous half-space. The analysis is performed in time domain. A computer program is prepared to analyze the soil-structure system. Comparing the results with those in literature shows the exactness and competency of the proposed method.

  13. Fabrication of three-dimensional micro-nanofiber structures by a novel solution blow spinning device

    Directory of Open Access Journals (Sweden)

    Feng Liang

    2017-02-01

    Full Text Available The fabrication of three-dimensional scaffolds has attracted more attention in tissue engineering. The purpose of this study is to explore a new method for the fabrication of three-dimensional micro-nanofiber structures by combining solution blow spinning and rotating collector. In this study, we successfully fabricated fibers with a minimum diameter of 200 nm and a three-dimensional structure with a maximum porosity of 89.9%. At the same time, the influence of various parameters such as the solvent volatility, the shape of the collector, the feed rate of the solution and the applied gas pressure were studied. It is found that solvent volatility has large effect on the formation of the three-dimensional shape of the structure. The shape of the collector affects the porosity and fiber distribution of the three-dimensional structure. The fiber diameter and fiber uniformity can be controlled by adjusting the solution feed rate and the applied gas pressure. It is feasible to fabricate high-quality three-dimensional micro-nanofiber structure by this new method, which has great potential in tissue engineering.

  14. Solution structure of CEH-37 homeodomain of the nematode Caenorhabditis elegans

    International Nuclear Information System (INIS)

    Moon, Sunjin; Lee, Yong Woo; Kim, Woo Taek; Lee, Weontae

    2014-01-01

    Highlights: •We have determined solution structures of CEH-37 homedomain. •CEH-37 HD has a compact α-helical structure with HTH DNA binding motif. •Solution structure of CEH-37 HD shares its molecular topology with that of the homeodomain proteins. •Residues in the N-terminal region and HTH motif are important in binding to Caenorhabditis elegans telomeric DNA. •CEH-37 could play an important role in telomere function via DNA binding. -- Abstract: The nematode Caenorhabditis elegans protein CEH-37 belongs to the paired OTD/OTX family of homeobox-containing homeodomain proteins. CEH-37 shares sequence similarity with homeodomain proteins, although it specifically binds to double-stranded C. elegans telomeric DNA, which is unusual to homeodomain proteins. Here, we report the solution structure of CEH-37 homeodomain and molecular interaction with double-stranded C. elegans telomeric DNA using nuclear magnetic resonance (NMR) spectroscopy. NMR structure shows that CEH-37 homeodomain is composed of a flexible N-terminal region and three α-helices with a helix-turn-helix (HTH) DNA binding motif. Data from size-exclusion chromatography and fluorescence spectroscopy reveal that CEH-37 homeodomain interacts strongly with double-stranded C. elegans telomeric DNA. NMR titration experiments identified residues responsible for specific binding to nematode double-stranded telomeric DNA. These results suggest that C. elegans homeodomain protein, CEH-37 could play an important role in telomere function via DNA binding

  15. Solution structure of CEH-37 homeodomain of the nematode Caenorhabditis elegans

    Energy Technology Data Exchange (ETDEWEB)

    Moon, Sunjin [Structural Biochemistry and Molecular Biophysics Lab, Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Lee, Yong Woo; Kim, Woo Taek [Department of Systems Biology, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Lee, Weontae, E-mail: wlee@spin.yonsei.ac.kr [Structural Biochemistry and Molecular Biophysics Lab, Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of)

    2014-01-10

    Highlights: •We have determined solution structures of CEH-37 homedomain. •CEH-37 HD has a compact α-helical structure with HTH DNA binding motif. •Solution structure of CEH-37 HD shares its molecular topology with that of the homeodomain proteins. •Residues in the N-terminal region and HTH motif are important in binding to Caenorhabditis elegans telomeric DNA. •CEH-37 could play an important role in telomere function via DNA binding. -- Abstract: The nematode Caenorhabditis elegans protein CEH-37 belongs to the paired OTD/OTX family of homeobox-containing homeodomain proteins. CEH-37 shares sequence similarity with homeodomain proteins, although it specifically binds to double-stranded C. elegans telomeric DNA, which is unusual to homeodomain proteins. Here, we report the solution structure of CEH-37 homeodomain and molecular interaction with double-stranded C. elegans telomeric DNA using nuclear magnetic resonance (NMR) spectroscopy. NMR structure shows that CEH-37 homeodomain is composed of a flexible N-terminal region and three α-helices with a helix-turn-helix (HTH) DNA binding motif. Data from size-exclusion chromatography and fluorescence spectroscopy reveal that CEH-37 homeodomain interacts strongly with double-stranded C. elegans telomeric DNA. NMR titration experiments identified residues responsible for specific binding to nematode double-stranded telomeric DNA. These results suggest that C. elegans homeodomain protein, CEH-37 could play an important role in telomere function via DNA binding.

  16. Engineering polyelectrolyte multilayer structure at the nanometer length scale by tuning polymer solution conformation.

    Science.gov (United States)

    Boddohi, Soheil; Killingsworth, Christopher; Kipper, Matt

    2008-03-01

    Chitosan (a weak polycation) and heparin (a strong polyanion) are used to make polyelectrolyte multilayers (PEM). PEM thickness and composition are determined as a function of solution pH (4.6 to 5.8) and ionic strength (0.1 to 0.5 M). Over this range, increasing pH increases the PEM thickness; however, the sensitivity to changes in pH is a strong function of ionic strength. The PEM thickness data are correlated to the polymer conformation in solution. Polyelectrolyte conformation in solution is characterized by gel permeation chromatography (GPC). The highest sensitivity of PEM structure to pH is obtained at intermediate ionic strength. Different interactions govern the conformation and adsorption phenomena at low and high ionic strength, leading to reduced sensitivity to solution pH at extreme ionic strengths. The correspondence between PEM thickness and polymer solution conformation offers opportunities to tune polymer thin film structure at the nanometer length scale by controlling simple, reproducible processing conditions.

  17. Solution structure of the major fish allergen parvalbumin Sco j 1 derived from the Pacific mackerel.

    Science.gov (United States)

    Kumeta, Hiroyuki; Nakayama, Haruka; Ogura, Kenji

    2017-12-07

    Although fish is an important part of the human diet, it is also a common source of food allergy. The major allergen in fish is parvalbumin, a well-conserved Ca 2+ -binding protein found in the white muscle of many fish species. Here, we studied the solution structure of the parvalbumin Sco j 1, derived from the Pacific mackerel, using nuclear magnetic resonance spectroscopy. We mapped the IgE-binding epitope proposed in a recent study onto the present structure. Interestingly, three of four residues, which were elucidated as key residues of the IgE-binding epitope, were exposed to solvent, whereas one residue faced the inside of the molecule. We expect that this solution structure can be used in future studies attempting to analyze the various IgE-binding modes of these allergens.

  18. New insight into the solution structures of wheat gluten proteins from Raman optical activity

    DEFF Research Database (Denmark)

    Blanch, E.W.; Kasarda, D.D.; Hecht, L.

    2003-01-01

    Vibrational Raman optical activity (ROA) spectra of the wheat proteins a-gliadin (A-gliadin), omega-liadin, and a 30 kDa peptide called T-A-1 from the high molecular weight glutenin subunit (HMW-GS) Dx5 were measured to obtain new information about their solution structures. The spectral data show...... that, under the conditions investigated, A-gliadin contains a considerable amount of hydrated alpha-helix, most of which probably lies within a relatively structured C-terminal domain. Smaller quantities of beta-structure and poly(L-proline) II (PPII) helix were also identified. Addition of methanol...

  19. Structure analysis - chiromancy of the rock

    International Nuclear Information System (INIS)

    Huber, A.; Huber, M.

    1989-01-01

    The reader may initially be surprised by a comparison between structure analysis and palmistry which is, in effect, a comparison between a scientific research method on the one hand and art which is equated with magical powers on the other. In the figurative sense, however, these two fields have some points in common which should help us to obtain a first impression of the nature of geological structure analysis. Chiromancy uses the lines and the form of the hand to predict the character and the future of the person in question. In the same way, geologists use rocks and rock forms to obtain information on structure and behaviour of different formations. Structure analysis is a specialised field of geological investigation in which traces of deformation are interpreted as expressions of rockforming forces. This article discusses how and why the character of a rock formation as well as its past, present and even future behaviour can be determined using structure analysis. (author) 11 figs

  20. Algorithm for Solution of Direct Kinematic Problem of Multi-sectional Manipulator with Parallel Structure

    Directory of Open Access Journals (Sweden)

    A. L. Lapikov

    2014-01-01

    Full Text Available The article is aimed at creating techniques to study multi-sectional manipulators with parallel structure. To solve this task the analysis in the field concerned was carried out to reveal both advantages and drawbacks of such executive mechanisms and main problems to be encountered in the course of research. The work shows that it is inefficient to create complete mathematical models of multisectional manipulators, which in the context of solving a direct kinematic problem are to derive a functional dependence of location and orientation of the end effector on all the generalized coordinates of the mechanism. The structure of multisectional manipulators was considered, where the sections are platform manipulators of parallel kinematics with six degrees of freedom. The paper offers an algorithm to define location and orientation of the end effector of the manipulator by means of iterative solution of analytical equation of the moving platform plane for each section. The equation for the unknown plane is derived using three points, which are attachment points of the moving platform joints. To define the values of joint coordinates a system of nine non-linear equations is completed. It is necessary to mention that for completion of the equation system are used the equations with the same type of non-linearity. The physical sense of all nine equations of the system is Euclidean distance between the points of the manipulator. The result of algorithm execution is a matrix of homogenous transformation for each section. The correlations describing transformations between adjoining sections of the manipulator are given. An example of the mechanism consisting of three sections is examined. The comparison of theoretical calculations with results obtained on a 3D-prototype is made. The next step of the work is to conduct research activities both in the field of dynamics of platform parallel kinematics manipulators with six degrees of freedom and in the

  1. Structure and reaction of electrolytic solution. Denkaishitsu yoeki no kozo to hanno

    Energy Technology Data Exchange (ETDEWEB)

    Otaki, H. (Okazaki National Research Inst., Aichi (Japan))

    1990-07-05

    An electrolytic solution has been recognized as an ion transporting system since the oldest time in the history of electrochemistry, and the chemistry related thereto forms the most basic field of electrochemistry. In this article, the progress of chemistry concerning electrolytic solutions since M. Faraday is briefly stated, and in view of very scanty structural knowledge available on other solutions in comparison with the structure of water on which extensive studies have been made, the respective structures of such non-aqueous solutions as the mixed solvent of N,N-dimethylformamide (DMF)-acetonitrile (AN) and the mixed solvent of dimethylsulfoxide (DMSO)-2,2,2-triphloroethanol (TFE) are studied. In addition, concerning the solvation when ions exist in such a non-aqueous solvent mixed system, the selective solvation of Cu {sup 2+} ions in the DMF-AN and Cu {sup 2+} as well as Cl {sup {minus}} ions in the DMSO-TFE is respectively explained, and the solvent effect, etc. of Cu {sup 2+} ions and Cl {sup {minus}} ions on the complex forming reaction are discussed. 17 refs., 8 figs., 2 tabs.

  2. Structural properties and adsorption capacity of holocellulose aerogels synthesized from an alkali hydroxide-urea solution

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Gu-Joong; Kim, Dae-Young; Hwang, Jae-Hyun; Kang, Joo-Hyon [Dongguk University, Seoul (Korea, Republic of)

    2014-05-15

    A tulip tree was used to synthesize a holocellulose aerogel from an aqueous alkali hydroxide-urea solution with the substitution of an organic solvent followed by freeze-drying. For comparison, the synthesized holocellulose aerogels were divided into two groups according to the source of the hydrogel, an upper suspended layer and a bottom concentrated layer of the centrifuged solution of cellulose and NaOH/urea solvents. We investigated the effects of the temperature of the pre-cooled NaOH/urea solution (i.e., dissolution temperature) on the pore structure and the adsorption capacity of the holocellulose aerogel. A nano-fibrillar network structure of the holocellulose aerogel was observed, with little morphological difference in pore structure for different dissolution temperatures. Both micropores and mesopores were observed in the holocellulose aerogel. The specific surface area of the holocellulose aerogel was generally greater at lower dissolution temperatures. In a series of adsorption tests using methylene blue, the holocellulose aerogel showed the greatest adsorption capacity at the lowest dissolution temperature tested ( -2 .deg. C). However, the dissolution temperature generally had little effect on the adsorption capacity. The holocellulose aerogel produced from the upper suspended layer of the centrifuged hydrogel solution showed a greater porosity and adsorption capacity than the one produced from the bottom concentrated layer. Overall, the aerogel made by utilizing a delignified tulip tree display a high surface area and a high adsorption property, indicating its possible application in eco-friendly adsorption materials.

  3. Structural properties and adsorption capacity of holocellulose aerogels synthesized from an alkali hydroxide-urea solution

    International Nuclear Information System (INIS)

    Kwon, Gu-Joong; Kim, Dae-Young; Hwang, Jae-Hyun; Kang, Joo-Hyon

    2014-01-01

    A tulip tree was used to synthesize a holocellulose aerogel from an aqueous alkali hydroxide-urea solution with the substitution of an organic solvent followed by freeze-drying. For comparison, the synthesized holocellulose aerogels were divided into two groups according to the source of the hydrogel, an upper suspended layer and a bottom concentrated layer of the centrifuged solution of cellulose and NaOH/urea solvents. We investigated the effects of the temperature of the pre-cooled NaOH/urea solution (i.e., dissolution temperature) on the pore structure and the adsorption capacity of the holocellulose aerogel. A nano-fibrillar network structure of the holocellulose aerogel was observed, with little morphological difference in pore structure for different dissolution temperatures. Both micropores and mesopores were observed in the holocellulose aerogel. The specific surface area of the holocellulose aerogel was generally greater at lower dissolution temperatures. In a series of adsorption tests using methylene blue, the holocellulose aerogel showed the greatest adsorption capacity at the lowest dissolution temperature tested ( -2 .deg. C). However, the dissolution temperature generally had little effect on the adsorption capacity. The holocellulose aerogel produced from the upper suspended layer of the centrifuged hydrogel solution showed a greater porosity and adsorption capacity than the one produced from the bottom concentrated layer. Overall, the aerogel made by utilizing a delignified tulip tree display a high surface area and a high adsorption property, indicating its possible application in eco-friendly adsorption materials.

  4. The structure of solutions of the matrix linear unilateral polynomial equation with two variables

    Directory of Open Access Journals (Sweden)

    N. S. Dzhaliuk

    2017-07-01

    Full Text Available We investigate the structure of solutions of the matrix linear polynomial equation $A(\\lambdaX(\\lambda+B(\\lambdaY(\\lambda=C(\\lambda,$ in particular, possible degrees of the solutions. The solving of this equation is reduced to the solving of the equivalent matrix polynomial equation with matrix coefficients in triangular forms with invariant factors on the main diagonals, to which the matrices $A (\\lambda, B(\\lambda$ \\ and \\ $C(\\lambda$ are reduced by means of semiscalar equivalent transformations. On the basis of it, we have pointed out the bounds of the degrees of the matrix polynomial equation solutions. Necessary and sufficient conditions for the uniqueness of a solution with a minimal degree are established. An effective method for constructing minimal degree solutions of the equations is suggested. In this article, unlike well-known results about the estimations of the degrees of the solutions of the matrix polynomial equations in which both matrix coefficients are regular or at least one of them is regular, we have considered the case when the matrix polynomial equation has arbitrary matrix coefficients $A(\\lambda$ and $B(\\lambda.$ 

  5. Thermogravimetric analysis of phase transitions in cement compositions mixed by sodium silicate solution

    Directory of Open Access Journals (Sweden)

    Fedosov Sergey Viktorovich

    2014-01-01

    Full Text Available This paper presents a study of the capability to modify cement by mechanical activation of sodium silicate water solution. Admixtures or blends of binding agents were employed for modifying concrete properties. The liquid glass is applied to protect from chemically or physically unfavorable environmental impacts, such as acidic medium and high temperature. The sodium silicate is a high-capacity setting accelerator. The increasing of the liquid glass proportion in the mix leads to the degradation of the cement paste plasticity and for this reason it is necessary to reduce the amount of liquid glass in the cement paste. The activation of dilute water solution of sodium silicate into rotary pulsating apparatus directly before tempering of the cement paste is an effective way to decrease mass fraction of liquid glass in the cement paste. The results of the combined influence of liquid glass and mechanical activation on physicochemical processes taking place in cement stone are represented in this research. Thermogravimetric analysis was used in order to study cement blends. Thermogravimetric analysis of modified cement stone assays was performed by thermo analyzer SETARAM TGA 92-24. The results of the analysis of phase transition taking place under high-temperature heating of cement stone modified by the mechanical activation of the water solution of the sodium silicate were introduced. Thermograms of cement stone assays were obtained at different hardening age. The comparison of these thermograms allows us to come to a conclusion on the formation and the retention during long time of a more dense structure of the composite matrix mixed by the mechanical activation of sodium silicate water solution. The relation between the concrete composition and its strength properties was stated. Perhaps, the capability of modified concrete to keep calcium ions in sparingly soluble hydrosilicates leads to the increase in its durability and corrosion resistance.

  6. Structural analysis consultation using artificial intelligence

    Science.gov (United States)

    Melosh, R. J.; Marcal, P. V.; Berke, L.

    1978-01-01

    The primary goal of consultation is definition of the best strategy to deal with a structural engineering analysis objective. The knowledge base to meet the need is designed to identify the type of numerical analysis, the needed modeling detail, and specific analysis data required. Decisions are constructed on the basis of the data in the knowledge base - material behavior, relations between geometry and structural behavior, measures of the importance of time and temperature changes - and user supplied specifics characteristics of the spectrum of analysis types, the relation between accuracy and model detail on the structure, its mechanical loadings, and its temperature states. Existing software demonstrated the feasibility of the approach, encompassing the 36 analysis classes spanning nonlinear, temperature affected, incremental analyses which track the behavior of structural systems.

  7. X-ray structure of the pestivirus NS3 helicase and its conformation in solution.

    Science.gov (United States)

    Tortorici, M Alejandra; Duquerroy, Stéphane; Kwok, Jane; Vonrhein, Clemens; Perez, Javier; Lamp, Benjamin; Bricogne, Gerard; Rümenapf, Till; Vachette, Patrice; Rey, Félix A

    2015-04-01

    Pestiviruses form a genus in the Flaviviridae family of small enveloped viruses with a positive-sense single-stranded RNA genome. Viral replication in this family requires the activity of a superfamily 2 RNA helicase contained in the C-terminal domain of nonstructural protein 3 (NS3). NS3 features two conserved RecA-like domains (D1 and D2) with ATPase activity, plus a third domain (D3) that is important for unwinding nucleic acid duplexes. We report here the X-ray structure of the pestivirus NS3 helicase domain (pNS3h) at a 2.5-Å resolution. The structure deviates significantly from that of NS3 of other genera in the Flaviviridae family in D3, as it contains two important insertions that result in a narrower nucleic acid binding groove. We also show that mutations in pNS3h that rescue viruses from which the core protein is deleted map to D3, suggesting that this domain may be involved in interactions that facilitate particle assembly. Finally, structural comparisons of the enzyme in different crystalline environments, together with the findings of small-angle X-ray-scattering studies in solution, show that D2 is mobile with respect to the rest of the enzyme, oscillating between closed and open conformations. Binding of a nonhydrolyzable ATP analog locks pNS3h in a conformation that is more compact than the closest apo-form in our crystals. Together, our results provide new insight and bring up new questions about pNS3h function during pestivirus replication. Although pestivirus infections impose an important toll on the livestock industry worldwide, little information is available about the nonstructural proteins essential for viral replication, such as the NS3 helicase. We provide here a comparative structural and functional analysis of pNS3h with respect to its orthologs in other viruses of the same family, the flaviviruses and hepatitis C virus. Our studies reveal differences in the nucleic acid binding groove that could have implications for understanding the

  8. Research on the structure in solution of optically active synthetic polymers (propylene polysulphide, propylene polyoxide, tertio-butyl polysulphide)

    International Nuclear Information System (INIS)

    Sarrazin, Brigitte

    1971-03-01

    It was proposed to study the structure of sulphur-containing synthetic polymers, stereo-regular, optically active in solution and able to adopt a spiral conformation, with special reference to propylene polysulphide. Two methods were used, the first mathematical (conformational energy calculations) and the second physico-chemical, essentially spectroscopic. By conformational analysis it is possible to choose the most probable structures liable to be adopted by a given polymer in solution while the spectro-polarimetric study should, in principle, invalidate or confirm certain of these hypotheses. The conformational energy calculations showed that in fact there is no energy conformation low enough to be stable in solution. Strictly speaking however we can refer to a region of stability in which steric hindrance is low and many energy minima exist. These minima are indistinguishable both by their energy values and by their spatial localizations and are all enclosed in the region bounded by the barriers due to steric hindrance. This uncertainty does not arise from approximations made in the calculations, but from the multitude of stereochemical structure possible. Investigations into the variation of the optical rotary dispersion and the circular dichroism as a function of temperature indicated the existence of three or more equilibrium states in the dioxane. The spectra appear to be the summation of the optical activities of the numerous simultaneously possible conformations. It appears that polymers, such as propylene polysulphide or propylene polyoxide do not have stable structures in solution. These are molecules of great flexibility possessing a large number of degrees of freedom. These properties distinguish them from the natural polymers, carrying precise information, such as DNA which must consequently have stable conformations. (author) [fr

  9. A hybrid computational-experimental approach for automated crystal structure solution

    Science.gov (United States)

    Meredig, Bryce; Wolverton, C.

    2013-02-01

    Crystal structure solution from diffraction experiments is one of the most fundamental tasks in materials science, chemistry, physics and geology. Unfortunately, numerous factors render this process labour intensive and error prone. Experimental conditions, such as high pressure or structural metastability, often complicate characterization. Furthermore, many materials of great modern interest, such as batteries and hydrogen storage media, contain light elements such as Li and H that only weakly scatter X-rays. Finally, structural refinements generally require significant human input and intuition, as they rely on good initial guesses for the target structure. To address these many challenges, we demonstrate a new hybrid approach, first-principles-assisted structure solution (FPASS), which combines experimental diffraction data, statistical symmetry information and first-principles-based algorithmic optimization to automatically solve crystal structures. We demonstrate the broad utility of FPASS to clarify four important crystal structure debates: the hydrogen storage candidates MgNH and NH3BH3; Li2O2, relevant to Li-air batteries; and high-pressure silane, SiH4.

  10. Exact Solutions of the Hierarchical Korteweg-de Vries Equation of Micro structured Granular Materials

    International Nuclear Information System (INIS)

    Abourabia, A.M.; El-Danaf, T.S.; Morad, A.M.

    2008-01-01

    The problem under consideration are related to wave propagation in micro structured materials, characterized by higher-order nonlinear and higher-order dispersive effects; particularly, the wave propagation in dilatant granular materials. In the present paper the model equation is solved analytically by exact method called Jacobi elliptic method. The types of solutions are defined and discussed over a wide range of material parameters (two dispersion parameters and one microstructure parameter). The dispersion properties and the relation between group and phase velocities of the model equation are studied. The diagrams are drawn to illustrate the physical properties of the exact solutions

  11. A POSSIBLE SOLUTION WITH PASSIVE PROTECTION STRUCTURAL RESISTANCE ELEMENTS TO CARGO SHIPS

    Directory of Open Access Journals (Sweden)

    MUNTEANU Ildikó Renata

    2014-09-01

    Full Text Available The authors are proposing an additional fire protection solution (semi-passive for cargo ships, by inserting in the tubular strength structure (hollow section, some rectangular, thin wall pipes manufactured of copper alloy, filled with cooling fluid, that, once the fire bursts, it will be activated (i.e. will be pumped into a closed circuit; this closed system contains also a well dimensioned radiator. This innovative solution could bring improvements with regard to the classic one, of intumescent paints, by extending the safe period for evacuating people and goods.

  12. On the influence of molecular structure on the conductivity of electrolyte solutions - sodium nitrate in water

    Directory of Open Access Journals (Sweden)

    H. Krienke

    2013-01-01

    Full Text Available Theoretical calculations of the conductivity of sodium nitrate in water are presented and compared with experimental measurements. The method of direct correlation force in the framework of the interionic theory is used for the calculation of transport properties in connection with the associative mean spherical approximation (AMSA. The effective interactions between ions in solutions are derived with the help of Monte Carlo and Molecular Dynamics calculations on the Born-Oppenheimer level. This work is based on earlier theoretical and experimental studies of the structure of concentrated aqueous sodium nitrate solutions.

  13. Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

    Energy Technology Data Exchange (ETDEWEB)

    Varfolomeev, Mikhail A., E-mail: vma.ksu@gmail.com; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

    2016-06-10

    Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

  14. Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

    International Nuclear Information System (INIS)

    Varfolomeev, Mikhail A.; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

    2016-01-01

    Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

  15. Research on the structure in solution of optically active synthetic polymers (propylene polysulphide, propylene polyoxide, tertio-butyl polysulphide); Recherche de la structure en solution de polymeres synthetiques, optiquement actifs (polysulfure de propylene, polyoxyde de propylene, polysulfure de tertiobutyle)

    Energy Technology Data Exchange (ETDEWEB)

    Sarrazin, Brigitte

    1971-03-15

    It was proposed to study the structure of sulphur-containing synthetic polymers, stereo-regular, optically active in solution and able to adopt a spiral conformation, with special reference to propylene polysulphide. Two methods were used, the first mathematical (conformational energy calculations) and the second physico-chemical, essentially spectroscopic. By conformational analysis it is possible to choose the most probable structures liable to be adopted by a given polymer in solution while the spectro-polarimetric study should, in principle, invalidate or confirm certain of these hypotheses. The conformational energy calculations showed that in fact there is no energy conformation low enough to be stable in solution. Strictly speaking however we can refer to a region of stability in which steric hindrance is low and many energy minima exist. These minima are indistinguishable both by their energy values and by their spatial localizations and are all enclosed in the region bounded by the barriers due to steric hindrance. This uncertainty does not arise from approximations made in the calculations, but from the multitude of stereochemical structure possible. Investigations into the variation of the optical rotary dispersion and the circular dichroism as a function of temperature indicated the existence of three or more equilibrium states in the dioxane. The spectra appear to be the summation of the optical activities of the numerous simultaneously possible conformations. It appears that polymers, such as propylene polysulphide or propylene polyoxide do not have stable structures in solution. These are molecules of great flexibility possessing a large number of degrees of freedom. These properties distinguish them from the natural polymers, carrying precise information, such as DNA which must consequently have stable conformations. (author) [French] On s'est propose d'etudier la structure de polymeres synthetiques soufres, stereoreguliers, optiquement actifs en

  16. Three-dimensional solution structure of lactoferricin B, an antimicrobial peptide derived from bovine lactoferrin.

    Science.gov (United States)

    Hwang, P M; Zhou, N; Shan, X; Arrowsmith, C H; Vogel, H J

    1998-03-24

    The solution structure of bovine lactoferricin (LfcinB) has been determined using 2D 1H NMR spectroscopy. LfcinB is a 25-residue antimicrobial peptide released by pepsin cleavage of lactoferrin, an 80 kDa iron-binding glycoprotein with many immunologically important functions. The NMR structure of LfcinB reveals a somewhat distorted antiparallel beta-sheet. This contrasts with the X-ray structure of bovine lactoferrin, in which residues 1-13 (of LfcinB) form an alpha-helix. Hence, this region of lactoferricin B appears able to adopt a helical or sheetlike conformation, similar to what has been proposed for the amyloidogenic prion proteins and Alzheimer's beta-peptides. LfcinB has an extended hydrophobic surface comprised of residues Phe1, Cys3, Trp6, Trp8, Pro16, Ile18, and Cys20. The side chains of these residues are well-defined in the NMR structure. Many hydrophilic and positively charged residues surround the hydrophobic surface, giving LfcinB an amphipathic character. LfcinB bears numerous similarities to a vast number of cationic peptides which exert their antimicrobial activities through membrane disruption. The structures of many of these peptides have been well characterized, and models of their membrane-permeabilizing mechanisms have been proposed. The NMR solution structure of LfcinB may be more relevant to membrane interaction than that suggested by the X-ray structure of intact lactoferrin. Based on the solution structure, it is now possible to propose potential mechanisms for the antimicrobial action of LfcinB.

  17. Robustness Analysis of Timber Truss Structure

    DEFF Research Database (Denmark)

    Rajčić, Vlatka; Čizmar, Dean; Kirkegaard, Poul Henning

    2010-01-01

    The present paper discusses robustness of structures in general and the robustness requirements given in the codes. Robustness of timber structures is also an issues as this is closely related to Working group 3 (Robustness of systems) of the COST E55 project. Finally, an example of a robustness...... evaluation of a widespan timber truss structure is presented. This structure was built few years ago near Zagreb and has a span of 45m. Reliability analysis of the main members and the system is conducted and based on this a robustness analysis is preformed....

  18. Homotopy analysis solutions of point kinetics equations with one delayed precursor group

    International Nuclear Information System (INIS)

    Zhu Qian; Luo Lei; Chen Zhiyun; Li Haofeng

    2010-01-01

    Homotopy analysis method is proposed to obtain series solutions of nonlinear differential equations. Homotopy analysis method was applied for the point kinetics equations with one delayed precursor group. Analytic solutions were obtained using homotopy analysis method, and the algorithm was analysed. The results show that the algorithm computation time and precision agree with the engineering requirements. (authors)

  19. Structural Analysis Algorithms for Nanomaterials

    DEFF Research Database (Denmark)

    Larsen, Peter Mahler

    the existing factorial-time bound. This method is subsequently extended to two-dimensional monolayers. A method is presented for the identication of ordered crystalline phases in molecular dynamics simulations. A robust classication is obtained by the use of template matching, also formulated as a bipartite......-strain interfaces. The stable, low-energy interfaces which are found as a result are intended for use in the design and construction of topological superconductors, which have important applications in quantum computing. Cluster expansion models are used to nd ground-state structures in gold-silver nanoparticles......, which are used in a variety of catalysis processes. In addition to this concrete application, theoretical methods are developed for the optimal construction of cluster expansion models, the exact determination of ground states in a large model, and the exhaustive determination of all possible ground...

  20. Seismic structural response analysis for multiple support excitation

    International Nuclear Information System (INIS)

    Shaw, D.E.

    1975-01-01

    In the seismic analysis of nuclear power plant equipment such as piping systems situations often arise in which piping systems span between adjacent structures or between different elevations in the same structure. Owing to the differences in the seismic time history response of different structures or different elevations of the same structure, the input support motion will differ for different supports. The concept of a frequency dependent participation factor and rotational response spectra accounting for phase differences between support excitations is developed by using classical equations of motion to formulate the seismic response of a structure subjected to multiple support excitation. The essence of the method lies in describing the seismic excitation of a multiply excited structure in terms of translational and rotational spectra used at every support and a frequency dependent spatial distribution function derived from the phase relationships of the different support time histories. In this manner it is shown that frequency dependent participation factors can be derived from the frequency dependent distribution functions. Examples are shown and discussed relative to closed form solutions and the state-of-the-art techniques presently being used for the solution of problems of multiply excited structures

  1. Structural Dynamics and Data Analysis

    Science.gov (United States)

    Luthman, Briana L.

    2013-01-01

    This project consists of two parts, the first will be the post-flight analysis of data from a Delta IV launch vehicle, and the second will be a Finite Element Analysis of a CubeSat. Shock and vibration data was collected on WGS-5 (Wideband Global SATCOM- 5) which was launched on a Delta IV launch vehicle. Using CAM (CAlculation with Matrices) software, the data is to be plotted into Time History, Shock Response Spectrum, and SPL (Sound Pressure Level) curves. In this format the data is to be reviewed and compared to flight instrumentation data from previous flights of the same launch vehicle. This is done to ensure the current mission environments, such as shock, random vibration, and acoustics, are not out of family with existing flight experience. In family means the peaks on the SRS curve for WGS-5 are similar to the peaks from the previous flights and there are no major outliers. The curves from the data will then be compiled into a useful format so that is can be peer reviewed then presented before an engineering review board if required. Also, the reviewed data will be uploaded to the Engineering Review Board Information System (ERBIS) to archive. The second part of this project is conducting Finite Element Analysis of a CubeSat. In 2010, Merritt Island High School partnered with NASA to design, build and launch a CubeSat. The team is now called StangSat in honor of their mascot, the mustang. Over the past few years, the StangSat team has built a satellite and has now been manifested for flight on a SpaceX Falcon 9 launch in 2014. To prepare for the final launch, a test flight was conducted in Mojave, California. StangSat was launched on a Prospector 18D, a high altitude rocket made by Garvey Spacecraft Corporation, along with their sister satellite CP9 built by California Polytechnic University. However, StangSat was damaged during an off nominal landing and this project will give beneficial insights into what loads the CubeSat experienced during the crash

  2. Structural analysis of fuel handling systems

    Energy Technology Data Exchange (ETDEWEB)

    Lee, L S.S. [Atomic Energy of Canada Ltd., Mississauga, ON (Canada)

    1997-12-31

    The purpose of this paper has three aspects: (i) to review `why` and `what` types of structural analysis, testing and report are required for the fuel handling systems according to the codes, or needed for design of a product, (ii) to review the input requirements for analysis and the analysis procedures, and (iii) to improve the communication between the analysis and other elements of the product cycle. The required or needed types of analysis and report may be categorized into three major groups: (i) Certified Stress Reports for design by analysis, (ii) Design Reports not required for certification and registration, but are still required by codes, and (iii) Design Calculations required by codes or needed for design. Input requirements for structural analysis include: design, code classification, loadings, and jurisdictionary boundary. Examples of structural analysis for the fueling machine head and support structure are given. For improving communication between the structural analysis and the other elements of the product cycle, some areas in the specification of design requirements and load rating are discussed. (author). 6 refs., 1 tab., 4 figs.

  3. Structural analysis of fuel handling systems

    International Nuclear Information System (INIS)

    Lee, L.S.S.

    1996-01-01

    The purpose of this paper has three aspects: (i) to review 'why' and 'what' types of structural analysis, testing and report are required for the fuel handling systems according to the codes, or needed for design of a product, (ii) to review the input requirements for analysis and the analysis procedures, and (iii) to improve the communication between the analysis and other elements of the product cycle. The required or needed types of analysis and report may be categorized into three major groups: (i) Certified Stress Reports for design by analysis, (ii) Design Reports not required for certification and registration, but are still required by codes, and (iii) Design Calculations required by codes or needed for design. Input requirements for structural analysis include: design, code classification, loadings, and jurisdictionary boundary. Examples of structural analysis for the fueling machine head and support structure are given. For improving communication between the structural analysis and the other elements of the product cycle, some areas in the specification of design requirements and load rating are discussed. (author). 6 refs., 1 tab., 4 figs

  4. NAPS: Network Analysis of Protein Structures

    Science.gov (United States)

    Chakrabarty, Broto; Parekh, Nita

    2016-01-01

    Traditionally, protein structures have been analysed by the secondary structure architecture and fold arrangement. An alternative approach that has shown promise is modelling proteins as a network of non-covalent interactions between amino acid residues. The network representation of proteins provide a systems approach to topological analysis of complex three-dimensional structures irrespective of secondary structure and fold type and provide insights into structure-function relationship. We have developed a web server for network based analysis of protein structures, NAPS, that facilitates quantitative and qualitative (visual) analysis of residue–residue interactions in: single chains, protein complex, modelled protein structures and trajectories (e.g. from molecular dynamics simulations). The user can specify atom type for network construction, distance range (in Å) and minimal amino acid separation along the sequence. NAPS provides users selection of node(s) and its neighbourhood based on centrality measures, physicochemical properties of amino acids or cluster of well-connected residues (k-cliques) for further analysis. Visual analysis of interacting domains and protein chains, and shortest path lengths between pair of residues are additional features that aid in functional analysis. NAPS support various analyses and visualization views for identifying functional residues, provide insight into mechanisms of protein folding, domain-domain and protein–protein interactions for understanding communication within and between proteins. URL:http://bioinf.iiit.ac.in/NAPS/. PMID:27151201

  5. Solution structure of apamin determined by nuclear magnetic resonance and distance geometry

    Energy Technology Data Exchange (ETDEWEB)

    Pease, J.H.B.; Wemmer, D.E.

    1988-11-01

    The solution structure of the bee venom neurotoxin apamin has been determined with a distance geometry program using distance constraints derived from NMR. Twenty embedded structures were generated and refined by using the program DSPACE. After error minimization using both conjugate gradient and dynamics algorithms, six structures had very low residual error. Comparisons of these show that the backbone of the peptide is quite well-defined with the largest rms difference between backbone atoms in these structures of 1.34 /Angstrom/. The side chains have far fewer constraints and show greater variability in their positions. The structure derived here is generally consistent with the qualitative model previously described, with most differences occurring in the loop between the ..beta..-turn (residues 2-5) and the C-terminal ..cap alpha..-helix (residues 9-17). Comparisons are made with previously derived models from NMR data and other methods.

  6. Solution structure of apamin determined by nuclear magnetic resonance and distance geometry

    International Nuclear Information System (INIS)

    Pease, J.H.B.; Wemmer, D.E.

    1988-01-01

    The solution structure of the bee venom neurotoxin apamin has been determined with a distance geometry program using distance constraints derived from NMR. Twenty embedded structures were generated and refined by using the program DSPACE. After error minimization using both conjugate gradient and dynamics algorithms, six structures had very low residual error. Comparisons of these show that the backbone of the peptide is quite well-defined with the largest rms difference between backbone atoms in these structures of 1.34 /Angstrom/. The side chains have far fewer constraints and show greater variability in their positions. The structure derived here is generally consistent with the qualitative model previously described, with most differences occurring in the loop between the β-turn (residues 2-5) and the C-terminal α-helix (residues 9-17). Comparisons are made with previously derived models from NMR data and other methods

  7. Structure elucidation and toxicity analyses of the radiolytic products of aflatoxin B{sub 1} in methanol-water solution

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Feng [Institute of Agro-food Science and Technology of Chinese Academy of Agricultural Sciences, 2nd Yuanmingyuan West Road, Hai Dian District, Beijing 100193 (China); Key Opening Laboratory of Agricultural Products Processing and Quality Control, Ministry of Agriculture, 2nd Yuanmingyuan West Road, Hai Dian District, Beijing 100193 (China); Graduate School of Chinese Academy of Agricultural Sciences, 12th Zhongguancun South Road, Hai Dian District, Beijing 100081 (China); Xie, Fang [Institute of Agro-food Science and Technology of Chinese Academy of Agricultural Sciences, 2nd Yuanmingyuan West Road, Hai Dian District, Beijing 100193 (China); Key Opening Laboratory of Agricultural Products Processing and Quality Control, Ministry of Agriculture, 2nd Yuanmingyuan West Road, Hai Dian District, Beijing 100193 (China); Xue, Xiaofeng [Bee Research Institute of Chinese Academy of Agricultural Sciences, 1st Xiangshan North Ditch, Hai Dian District, Beijing 100093 (China); Wang, Zhidong; Fan, Bei [Institute of Agro-food Science and Technology of Chinese Academy of Agricultural Sciences, 2nd Yuanmingyuan West Road, Hai Dian District, Beijing 100193 (China); Key Opening Laboratory of Agricultural Products Processing and Quality Control, Ministry of Agriculture, 2nd Yuanmingyuan West Road, Hai Dian District, Beijing 100193 (China); Ha, Yiming, E-mail: wxfay2011@hotmail.com [Institute of Agro-food Science and Technology of Chinese Academy of Agricultural Sciences, 2nd Yuanmingyuan West Road, Hai Dian District, Beijing 100193 (China); Key Opening Laboratory of Agricultural Products Processing and Quality Control, Ministry of Agriculture, 2nd Yuanmingyuan West Road, Hai Dian District, Beijing 100193 (China)

    2011-09-15

    Highlights: {yields} Radiolytic products of aflatoxin B{sub 1} were produced under gamma irradiation. {yields} Seven key radiolytic products were structure-elucidated. {yields} Free-radical species in radiolytic solution resulted in the formation of products. {yields} Based on the structure-activity relationship analysis, the toxicity of radiolytic products was significantly reduced compared with that of AFB{sub 1}. {yields} The addition reaction on furan ring double bond was the reason for the reduced toxicity. - Abstract: The identification of the radiolytic products of mycotoxins is a key issue in the feasibility study of gamma ray radiation detoxification. Methanol-water solution (60:40, v/v) spiked with aflatoxin B{sub 1} (AFB{sub 1}; 20 mg L{sup -1}) was irradiated with Co{sup 60} gamma ray to generate radiolytic products. Liquid chromatography-quadruple time-of-flight mass spectrometry was applied to identify the radiolytic products of AFB{sub 1}. Accurate mass and proposed molecular formulas with a high-matching property of more than 20 radiolytic products were obtained. Seven key radiolytic products were proposed based on the molecular formulas and tandem mass spectrometry spectra. The analyses of toxicity and formation pathways were proposed based on the structure of the radiolytic products. The addition reaction caused by the free-radical species in the methanol-water solution resulted in the formation of most radiolytic products. Based on the structure-activity relationship analysis, the toxicity of radiolytic products was significantly reduced compared with that of AFB{sub 1} because of the addition reaction that occurred on the double bond in the terminal furan ring. For this reason, gamma irradiation is deemed an effective tool for the detoxification of AFB{sub 1}.

  8. Structure of Profiled Crystals Based on Solid Solutions of Bi2Te3 and Their X-Ray Diagnostics

    Science.gov (United States)

    Voronin, A. I.; Bublik, V. T.; Tabachkova, N. Yu.; Belov, Yu. M.

    2011-05-01

    In this work, we used x-ray structural diagnostic data to reveal the formation of structural regularities in profiled polycrystalline ingots based on Bi and Sb chalcogenide solid solutions. In Bi2Te3 lattice crystals, the solid phase grows such that the cleavage surfaces are perpendicular to the crystallization front. The crystallization singularity determines the nature of the growth texture. Because texture is an important factor determining the anisotropy of properties, which in turn determines the suitability of an ingot for production of modules and the possibility of figure of merit improvement, its diagnostics is an important issue for technology testing. Examples of texture analysis using the method of straight pole figure (SPF) construction for profiled crystals are provided. The structure of the surface layers in the profiled ingots was studied after electroerosion cutting. In addition, the method of estimation of the disturbed layer depth based on the nature of texture changes was used.

  9. Dynamic analysis and design of offshore structures

    CERN Document Server

    Chandrasekaran, Srinivasan

    2015-01-01

    This book  attempts to provide readers with an overall idea of various types of offshore platform geometries. It covers the various environmental loads encountered by these structures, a detailed description of the fundamentals of structural dynamics in a class-room style, estimate of damping in offshore structures and their applications in the preliminary analysis and design. Basic concepts of structural dynamics are emphasized through simple illustrative examples and exercises. Design methodologies and guidelines, which are FORM based concepts are explained through a few applied example structures. Each chapter also has tutorials and exercises for self-learning. A dedicated chapter on stochastic dynamics will help the students to extend the basic concepts of structural dynamics to this advanced domain of research. Hydrodynamic response of offshore structures with perforated members is one of the recent research applications, which is found to be one of the effective manner of retrofitting offshore structur...

  10. Low Resolution Structure of RAR1-GST-Tag Fusion Protein in Solution

    International Nuclear Information System (INIS)

    Taube, M.; Kozak, M.; Jarmolowski, A.

    2010-01-01

    RAR1 is a protein required for resistance mediated by many R genes and function upstream of signaling pathways leading to H 2 O 2 accumulation. The structure and conformation of RAR1-GST-Tag fusion protein from barley (Hordeum vulgare) in solution was studied by the small angle scattering of synchrotron radiation. It was found that the dimer of RAR1-GST-Tag protein is characterized in solution by radius of gyration R G = 6.19 nm and maximal intramolecular vector D max = 23 nm. On the basis of the small angle scattering of synchrotron radiation SAXS data two bead models obtained by ab initio modeling are proposed. Both models show elongated conformations. We also concluded that molecules of fusion protein form: dimers in solution via interaction of GST domains. (authors)

  11. On global structure of general solution of the Chew-Sow equations

    International Nuclear Information System (INIS)

    Gerdt, V.P.

    1981-01-01

    The Chew-Low equations for static p-wave πN-scattering are considered. The equations are formulated in the form of a system of three nonlinear difference equations of the first order which have the general solution depending on three arbitrary periodic functions. An approach to the global construction of the general solution is suggested which is based on the series expansion in powers of one of the arbitrary functions C(ω) determining the structure of the invariant curve for the Chew-Low equations. It is shown that the initial nonlinear problem is reduced to the linear one in every order in C(ω). By means of solving the linear problem the general solution is found in the first-order approximation in C(ω) [ru

  12. Spectroscopic investigation of solutions temperature effect on structure of americium(3) complexes with ethylenediaminetetraacetate and hydroxyethylethylenediaminetriacetate

    International Nuclear Information System (INIS)

    Nikitenko, S.I.; Martynenko, L.I.; Pechurova, N.I.

    1985-01-01

    Temperature dependence of absorption band intensity in spectra of solutions AmA - and AmX, where A 4- - ethylenediaminetetraacetate, X 3- - hydroxyethyl ethylenediaminetriacetate, has been studied spectrophotometrically. It is detected, that with the increase in solution temperature in the range 25-86 deg C a redistribution of absorption band intensities in AmA - X and AmX spectra is observed. Spectrum of Am 3+ never varies in the studied temperature range. It is assumed, that the observed phenomenon is explained by the change in the structure of Am 3+ complexonates during solution heating. Values of ΔH of the processes of internal coordination sphere rebuilding are calculated: 3.3+-0.9 (AmA - ), 2.2+-0.8 (AmX) kJ/mol

  13. Calculating excess volumes of binary solutions with allowance for structural differences between mixed components

    Science.gov (United States)

    Balankina, E. S.

    2016-06-01

    Analytical dependences of a volume's properties on the differences between the geometric structures of initial monosystems are obtained for binary systems simulated by a grain medium. The effect of microstructural parameter k (the ratio of volumes of molecules of mixed components) on the concentration behavior of the relative excess molar volume of different types of real binary solutions is analyzed. It is established that the contribution due to differences between the volumes of molecules and coefficients of the packing density of mixed components is ~80-100% for mutual solutions of n-alkanes and ~55-80% of the experimental value of the relative excess molar volume for water solutions of n-alcohols.

  14. Structure of diphosphine complexes of Co(II) in solutions of organic compounds

    International Nuclear Information System (INIS)

    Saraev, V.V.; Mandyuk, I.M.; Ratovskii, G.V.; Dmitrieva, T.V.; Shmidt, F.K.

    1987-01-01

    The structure of the dichloride complexes of cobalt(II) with 1,2-bis(diphenylphosphino)ethane (DPPE) and 1,1-bis(diphenylphosphino)methane (DPPM) in organic solvents has been investigated by ESR and electronic spectroscopy. It has been shown that the low-spin complex Co(DPPE) 2 Cl 2 exists in dichloroethane and ethanol solutions in the form of a trigonal bipyramid. Cobalt dichloride reacts with DPPM to form 1:1 and 1:2 complexes, between which there is an equilibrium in a dichloroethane solution. The equilibrium is displaced under the action of the free diphosphine toward the formation of the 1:2 complex. Elimination of the diphosphine from the coordination sphere of cobalt occurs in an ethanol solution

  15. Covariant solutions of the Bethe-Salpeter equation and an application to the nucleon structure function

    International Nuclear Information System (INIS)

    Williams, A.G.

    1998-01-01

    There is a need for covariant solutions of bound state equations in order to construct realistic QCD based models of mesons and baryons. Furthermore, we ideally need to know the structure of these bound states in all kinematical regimes, which makes a direct solution in Minkowski space (without any 3-dimensional reductions) desirable. The Bethe-Salpeter equation (BSE) for bound states in scalar theories is reformulated and solved for arbitrary scattering kernels in terms of a generalized spectral representation directly in Minkowski space. This differs from the conventional Euclidean approach, where the BSE can only be solved in ladder approximation after a Wick rotation. An application of covariant Bethe-Salpeter solutions to a quark-diquark model of the nucleon is also briefly discussed. (orig.)

  16. Layered Metal Hydroxides Containing Calcium and Their Structural Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Tae Hyun; Heo, Il; Lee, Sung Han; Oh, Jae Min [College of Science and Technology, Yonsei University, Wonju (Korea, Republic of); Paek, Seung Min [Kyungpook National University, Daegu (Korea, Republic of); Park, Chung Berm; Choi, Ae Jin [National Institute of Horticultural and Herbal Science of R and D Eumseong (Korea, Republic of); Choy, Jin Ho [Ewha Womans University, Seoul (Korea, Republic of)

    2012-06-15

    Layered metal hydroxides (LMHs) containing calcium were synthesized by coprecipitation in solution having two different trivalent metal ions, iron and aluminum. Two mixed metal solutions (Ca{sup 2+}/Al{sup 3+} and Ca{sup 2+}/Fe{sup 3+} = 2/1) were added to sodium hydroxide solution and the final pH was adjusted to {approx}11.5 and {approx}13 for CaAl-and CaFe-LMHs. Powder X-ray diffraction (XRD) for the two LMH samples showed well developed (00l) diffractions indicating 2-dimensional crystal structure of the synthesized LMHs. Rietveld refinement of the X-ray diffraction pattern, the local structure analysis through X-ray absorption spectroscopy, and thermal analysis also confirmed that the synthesized precipitates show typical structure of LMHs. The chemical formulae, Ca{sub 2.04}Al{sub 1}(OH){sub 6}(NO{sub 3}){center_dot}5.25H{sub 2}O and Ca{sub 2.01}Fe{sub 1}(OH){sub 6}(NO{sub 3}){center_dot}4.75H{sub 2}O were determined by inductively coupled plasma-atomic emission spectroscopy (ICP-AES). Particle morphology and thermal behavior for the synthesized LMHs were examined by field emission scanning electron microscopy and thermogravimetric differential scanning calorimetry

  17. Quick analysis of inelastic structures using a simplified method

    International Nuclear Information System (INIS)

    Ingelbert, G.; Frelat, J.

    1989-01-01

    The main difficulty occurring in the analysis of plastic structures lies in the plasticity criterion. Usually an incremental methods is needed to solve such a problem. The originality of the present method is the introduction of a new transformed parameter Y linked to both the local material behaviour and structural coupling which leads to an easy solution. Y solutions to find limit loads or stabilized cyclic response to cyclic loads can easily be found. Some applications will be shown. Extensions to problems such as short-peening, viscoelastic behaviour and transient dynamic loads have already been derived, applied and satisfactorily compared with experimental data. This approach has been shown to be a very useful tool for the design in the explored fields and could be applied to a very large class of other problems. (orig.)

  18. Chemical composition and electronic structure of the passive layer formed on stainless steels in a glucose-oxidase solution

    Energy Technology Data Exchange (ETDEWEB)

    Marconnet, C. [Laboratoire de Genie des Procedes et des Materiaux, Ecole Centrale Paris, Grande Voie des Vignes, 92290 CHATENAY-MALABRY (France)], E-mail: cyril.marconnet@yahoo.fr; Wouters, Y. [Science et Ingenierie des Materiaux et Procedes, Institut National Polytechnique de Grenoble, F-38402 Saint-Martin d' Heres Cedex (France); Miserque, F. [Laboratoire de Reactivite des Surfaces et des Interfaces, CEA Saclay, Bat. 391, 91191 GIF-SUR-YVETTE (France); Dagbert, C. [Laboratoire de Genie des Procedes et des Materiaux, Ecole Centrale Paris, Grande Voie des Vignes, 92290 CHATENAY-MALABRY (France)], E-mail: catherine.dagbert@ecp.fr; Petit, J.-P. [Laboratoire d' Electrochimie et de Physico-chimie des Materiaux et des Interfaces, INPG, F-38402 Saint-Martin d' Heres Cedex (France); Galerie, A. [Science et Ingenierie des Materiaux et Procedes, Institut National Polytechnique de Grenoble, F-38402 Saint-Martin d' Heres Cedex (France); Feron, D. [Service de Corrosion et du Comportement des Materiaux dans leur Environnement, CEA Saclay, Bat. 458, 91191 GIF-SUR-YVETTE (France)

    2008-12-01

    This article deals with the interaction between the passive layer formed on UNS S30403 and S31254 stainless steels and an enzymatic solution containing glucose oxidase (GOx) and its substrate D-glucose. This enzymatic solution is often used to reproduce in laboratory the ennoblement occuring in non-sterile aerated aqueous environments because of the biofilm settlement on the surface of the metallic material. GOx catalyses the oxidation of D-glucose to gluconic acid by reducing oxygen to hydrogen peroxide and produces an organic acid. Thanks to photocurrent measurements, XPS analysis and Mott-Schottky diagrams, it is here shown that such an environment generates modifications in the chemical composition and electronic structure of the passive layer: it induces a relative enrichment of the n-type semi-conducting phase containing chromium (chromine Cr{sub 2}O{sub 3}) and an increase of the donors density in the space charge region.

  19. Chemical composition and electronic structure of the passive layer formed on stainless steels in a glucose-oxidase solution

    International Nuclear Information System (INIS)

    Marconnet, C.; Wouters, Y.; Miserque, F.; Dagbert, C.; Petit, J.-P.; Galerie, A.; Feron, D.

    2008-01-01

    This article deals with the interaction between the passive layer formed on UNS S30403 and S31254 stainless steels and an enzymatic solution containing glucose oxidase (GOx) and its substrate D-glucose. This enzymatic solution is often used to reproduce in laboratory the ennoblement occuring in non-sterile aerated aqueous environments because of the biofilm settlement on the surface of the metallic material. GOx catalyses the oxidation of D-glucose to gluconic acid by reducing oxygen to hydrogen peroxide and produces an organic acid. Thanks to photocurrent measurements, XPS analysis and Mott-Schottky diagrams, it is here shown that such an environment generates modifications in the chemical composition and electronic structure of the passive layer: it induces a relative enrichment of the n-type semi-conducting phase containing chromium (chromine Cr 2 O 3 ) and an increase of the donors density in the space charge region

  20. Clan structure analysis and rapidity gap probability

    International Nuclear Information System (INIS)

    Lupia, S.; Giovannini, A.; Ugoccioni, R.

    1995-01-01

    Clan structure analysis in rapidity intervals is generalized from negative binomial multiplicity distribution to the wide class of compound Poisson distributions. The link of generalized clan structure analysis with correlation functions is also established. These theoretical results are then applied to minimum bias events and evidentiate new interesting features, which can be inspiring and useful in order to discuss data on rapidity gap probability at TEVATRON and HERA. (orig.)

  1. Clan structure analysis and rapidity gap probability

    Energy Technology Data Exchange (ETDEWEB)

    Lupia, S. [Turin Univ. (Italy). Ist. di Fisica Teorica]|[Istituto Nazionale di Fisica Nucleare, Turin (Italy); Giovannini, A. [Turin Univ. (Italy). Ist. di Fisica Teorica]|[Istituto Nazionale di Fisica Nucleare, Turin (Italy); Ugoccioni, R. [Turin Univ. (Italy). Ist. di Fisica Teorica]|[Istituto Nazionale di Fisica Nucleare, Turin (Italy)

    1995-03-01

    Clan structure analysis in rapidity intervals is generalized from negative binomial multiplicity distribution to the wide class of compound Poisson distributions. The link of generalized clan structure analysis with correlation functions is also established. These theoretical results are then applied to minimum bias events and evidentiate new interesting features, which can be inspiring and useful in order to discuss data on rapidity gap probability at TEVATRON and HERA. (orig.)

  2. Structure-property relationships of new bismuth and lead oxide based perovskite ternary solid solutions

    Science.gov (United States)

    Dwivedi, Akansha

    ) performed on these compositions show subdomain modulation contrast suggesting the presence of localized and correlated spatial fluctuations in the spontaneous strain. In the xBMT-yBZT-zPT system, very small rhombohedral region in the room temperature phase diagram has been observed. Owing to the limited solid solubility, only a part of the phase diagram could be explored. Compositions on pseudobinary xPT-(1-x)[0.9BMT-0.1BZT] has been successfully fabricated and characterized. High c/a ratio of 1.04 has been observed for a surprisingly low tolerance factor of 0.9732. Transition temperature trends have been established from DSC and dielectric data along this pseudobinary line. The following trend in the TC has been observed with the increase in non PT end member that has been divided into three zones: in Zone I TC increases, in Zone II it decreases, and in the Zone III, two transition temperatures are observed. From the TEM investigation, it has been noted that these compositions exhibit subdomain modulations which reflects the presence of spontaneous strain. These modulations increase with the increase in non PT end member, and at certain composition along pseudobinary, both macro and micro domains structure can be observed. Compositions in the rhombohedral phase of xBMT-yBZT-zPT show dramatic changes in dielectric and piezoelectric properties when quenched from high temperature. Samples quenched from temperature range 650°C-900°C show classical ferroelectric switching behavior, which is not observed on either side of this temperature range. These quenched states are however, unstable in nature and lose their ferroelectric properties when heated to a temperature as low as 400°C. Structural analysis by TEM shows varied domain structures for samples quenched from different temperatures. Evidences of tilt transitions and intermediate phases have also been observed in the TEM study. New insights into solid solution development and defect metastability are gained and discussed

  3. Nonlinear structural analysis using integrated force method

    Indian Academy of Sciences (India)

    A new formulation termed the Integrated Force Method (IFM) was proposed by Patnaik ... nated ``Structure (nY m)'' where (nY m) are the force and displacement degrees of ..... Patnaik S N, Yadagiri S 1976 Frequency analysis of structures.

  4. Structural Analysis of Covariance and Correlation Matrices.

    Science.gov (United States)

    Joreskog, Karl G.

    1978-01-01

    A general approach to analysis of covariance structures is considered, in which the variances and covariances or correlations of the observed variables are directly expressed in terms of the parameters of interest. The statistical problems of identification, estimation and testing of such covariance or correlation structures are discussed.…

  5. Crystallographic Analysis and Structural Revision of a ...

    African Journals Online (AJOL)

    ABSTRACT. Single crystal X-ray analysis of a spiroterpenoid rearrangement product has revealed that its structure is, in fact, isomeric with the structure proposed previously – an observation that has significant mechanistic implications. KEYWORDS. Spiroterpenoid, rearrangement, X-ray crystallography, camphor derivative.

  6. Crystallographic Analysis and Structural Revision of a ...

    African Journals Online (AJOL)

    Single crystal X-ray analysis of a spiroterpenoid rearrangement product has revealed that its structure is, in fact, isomeric with the structure proposed previously – an observation that has significant mechanistic implications. Keywords: Spiroterpenoid, rearrangement, X-ray crystallography, camphor derivative.

  7. Entity Authentication:Analysis using Structured Intuition

    DEFF Research Database (Denmark)

    Ahmed, Naveed; Jensen, Christian D.

    2010-01-01

    In this paper, we propose a new method for the analysis that uses intuition of the analyst in a structured way. First we define entity authentication in terms of fine level authentication goals (FLAGs). Then we use some relevant structures in protocol narrations and use them to justify FLAGs...

  8. New Soliton-like Solutions and Multi-soliton Structures for Broer-Kaup System with Variable Coefficients

    International Nuclear Information System (INIS)

    Ji Mingjun; Lue Zhuosheng

    2005-01-01

    By using the further extended tanh method [Phys. Lett. A 307 (2003) 269; Chaos, Solitons and Fractals 17 (2003) 669] to the Broer-Kaup system with variable coefficients, abundant new soliton-like solutions and multi-soliton-like solutions are derived. Based on the derived multi-soliton-like solutions which contain arbitrary functions, some interesting multi-soliton structures are revealed.

  9. Mitigation of seismic action on engineering structure by innovative SERB - CITON Solution

    International Nuclear Information System (INIS)

    Serban, V.; Panait, A.; Androne, M.; Ciocan, G. A.

    2009-01-01

    The paper presents the advantage of the SERB-CITON innovative solution for increasing the seismic resistance of engineering structures as compared with other solutions for seismic protection of buildings. SERB devices (telescopic and isolation) used in an innovative solution to control, limit and damp the seismic building movement, have a capsulated structure and are capable to overtake large compression and tension loads with controlled deflection and large damping. The great difference in the building behavior during an earthquake results from the fact that a building (along with its foundation ground) make-up an oscillating system which represents a built-up of kinetic and potential energy of repeated seismic movement oscillations. The oscillating system may or not overtake and built-up the seismic energy from each soil oscillation, as a function of the location of the important Eigen vibration periods of the building within the spectral component of the seismic action. The main problem that needs to be solved by the seismic design of buildings consists in the transfer of a minimum amount of seismic energy from the ground to the building and in doing so for the transferred energy should not build-up in the building-ground oscillating system. The paper presents the classical, modern and innovative solution for mitigation of seismic actions. (authors)

  10. Characterization of swollen structure of high-density polyelectrolyte brushes in salt solution by neutron reflectivity

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, Motoyasu; Takahara, Atsushi [Institute for Materials Chemistry and Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); Terayama, Yuki [Graduate School of Engineering, Kyushu University (Japan); Hino, Masahiro [Reactor Research Institute, Kyoto University (Japan); Ishihara, Kazuhiko, E-mail: takahara@cstf.kyushu-u.ac.j [Graduate School of Engineering, University of Tokyo (Japan)

    2009-08-01

    Zwitterionic and cationic polyelectrolyte brushes on quartz substrate were prepared by surface-initiated atom transfer radical polymerization of 2-(methacryloyloxy)ethyl phosphorylcholine (MPC) and 2-(methacryloyloxy)ethyltrimethylammonium chloride (METAC), respectively. The effects of ionic strength on brush structure and surface properties of densely grafted polyelectrolyte brushes were analysed by neutron reflectivity (NR) measurements. NR at poly(METAC)/D{sub 2}O and poly(MPC)/D{sub 2}O interface revealed that the grafted polymer chains were fairly extended from the substrate surface, while the thickness reduction of poly(METAC) brush was observed in 5.6 M NaCl/D{sub 2}O solution due to the screening of the repulsive interaction between polycations by hydrated salt ions. Interestingly, no structural change was observed in poly(MPC) brush even in a salt solution probably due to the unique interaction properties of phosphorylcholine units.

  11. Removal of Cadmium from Aqueous Solution by Nano Structured γ-Alumina

    Directory of Open Access Journals (Sweden)

    Seyed Hassan Zavar Mousavi

    2012-01-01

    Full Text Available In this study the use of nano structured γ-alumina as a new and convince adsorbent for removal of cadmium ions from aqueous solution was investigated. The equilibrium adsorption level was determined as a function of the solution pH, temperature, contact time, initial adsorbate concentration and adsorbent doses. Adsorption isotherms of Cd(II on adsorbents were determined and correlated with common isotherm equations such as Langmuir, Freundlich and Tempkin models. The isotherm data fitted well to the Langmuir isotherm. The maximum adsorption capacity for Cd(II on nano structured γ-alumina was 76.92 mg g-1. The adsorption kinetics was investigated and the best fit was achieved by a second-order equation. The thermodynamic parameters such as free energy (ΔG0, enthalpy (ΔH0 and entropy changes (ΔS0 for the adsorption of Cd(II were computed to predict the nature of adsorption process.

  12. Structural transitions in the titanium alloy β-CEZ studied by precipitation mechanisms after solution treatment

    International Nuclear Information System (INIS)

    Angelier, C.; Bechet, J.

    1994-01-01

    The β-CEZ, a high strength titanium alloy developed for aerospace engine applications, is a α/β near β alloy. A wide variety of phase transformations and attendant nodular, lamellar and mixed microstructures are possible according to thermomechanical treatment conditions. The aim of this present paper is to illustrate the influence of solution treat-ment temperature on equilibrium microstructures and continuous cooling transformations. Solution treatment temperature controls the volume fraction of primary α particles and composition of the β-matrix. Therefore the transformation during continuous cooling from α/β or β field depends on β-matrix stability and potential sites amount of α precipitation. After a β solution treatment, the α particles are disappeared and the β phase contains all alloying elements; the continuous cooling transformation produces a Widmanstaetten structure. If the cooling rate or/and the solution treatment temperature in the α/β field are sufficiently low, the microstructure consists only of nodular morphology. During α particles growth the α volume fraction increases as equilibrium and the decreasing of growth kinetic leads to supersaturated β matrix and Widmanstaetten α precipitation. The final microstructures are mixed. The influence of solution trat-ment temperature and cooling rate on nucleation and growth mechanisms is specially developed. (orig.)

  13. Structure of polyacrylic acid and polymethacrylic acid solutions : a small angle neutron scattering study

    OpenAIRE

    Moussaid , A.; Schosseler , F.; Munch , J.; Candau , S.

    1993-01-01

    The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiemnts. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to t...

  14. The Staphylococcus aureus extracellular adherence protein (Eap) adopts an elongated but structured conformation in solution

    OpenAIRE

    Hammel, Michal; Němeček, Daniel; Keightley, J. Andrew; Thomas, George J.; Geisbrecht, Brian V.

    2007-01-01

    The extracellular adherence protein (Eap) of Staphylococcus aureus participates in a wide range of protein–protein interactions that facilitate the initiation and dissemination of Staphylococcal disease. In this report, we describe the use of a multidisciplinary approach to characterize the solution structure of full-length Eap. In contrast to previous reports suggesting that a six-domain isoform of Eap undergoes multimerization, sedimentation equilibrium analytical ultracentrifugation data r...

  15. Analytical travelling wave solutions and parameter analysis for the ...

    Indian Academy of Sciences (India)

    done in the past few decades to improve this equation. Especially, in ... For exam- ple, the solutions of DS equation could describe the interaction between a ... In this paper, we consider the following (2+1)-dimensional Davey–Stewartson-type.

  16. Thermal analysis of cryoprotective solutions for red blood cells.

    Science.gov (United States)

    Iijima, T

    1998-05-01

    A differential scanning calorimeter was used to study the thermal behavior of glycerol-water solutions (binary system) and the more complex glycerol-based cryoprotective solutions that are used clinically in order to examine the cryoprotective role of glycerol in preserving frozen red blood cells. The melting and glass transition temperatures for the clinically used cryoprotective solutions were as expected, based on the nonequilibriumphase diagram for cryoprotective solutions incorporating isotonic phosphate-buffered saline. Two zones were identified in which solidification occurred without the formation of ice crystals: a glassy state that is crystallographically amorphous was found for glycerol concentrations between 40 and 55% in the binary system and between 45 and 60% in the complex system; a glassy state in the complete absence of ice was found at glycerol concentrations greater than 55% for the binary system or 60% for the complex system. In clinical practice, cryoprotectants are used at initial concentrations lower than those at which these two glassy states occur but there is an increase in the effective glycerol concentration inside and outside the cells as ice forms during the freezing process.

  17. Thermodynamic Models from Fluctuation Solution Theory Analysis of Molecular Simulations

    DEFF Research Database (Denmark)

    Christensen, Steen; Peters, Günther H.j.; Hansen, Flemming Yssing

    2007-01-01

    Fluctuation solution theory (FST) is employed to analyze results of molecular dynamics (MD) simulations of liquid mixtures. The objective is to generate parameters for macroscopic GE-models, here the modified Margules model. We present a strategy for choosing the number of parameters included...

  18. Analysis and modeling of alkali halide aqueous solutions

    DEFF Research Database (Denmark)

    Kim, Sun Hyung; Anantpinijwatna, Amata; Kang, Jeong Won

    2016-01-01

    on calculations for various electrolyte properties of alkali halide aqueous solutions such as mean ionic activity coefficients, osmotic coefficients, and salt solubilities. The model covers highly nonideal electrolyte systems such as lithium chloride, lithium bromide and lithium iodide, that is, systems...

  19. Analysis of the Numerical Solution of the Shallow Water Equations

    National Research Council Canada - National Science Library

    Hamrick, Thomas

    1997-01-01

    .... The two schemes are finite difference method (FDM) and the finite element method (FEM). After presenting the shallow water equations in several formulations, some examples will be presented. The use of the Fourier transform to find the solution of a semidiscrete analog of the shallow water equations is also demonstrated.

  20. Steric structure and thermodynamic aspects of Dy3+ complexes with aminobenzoic acids in aqueous solutions

    International Nuclear Information System (INIS)

    Kondrashina, Yu.G.; Mustafina, A.R.; Vul'fson, S.G.

    1994-01-01

    Stability and structure of dysprosium(3) aminobenzoate complexes with molar ratios Dy:L 1:1 and 1:2 (HL-aminobenzoic acid) in aqueous solutions are determined on the basis of pH-metric and paramagnetic birefringence data. The increase of conjugation effect in the series of benzoic, meta- ortho-, and para-aminobenzoic acid results in the increase of stability of 1:1 and 1:2 complexes. Features of the structure and coordination of ligands in dysprosium complexes with meta-, ortho-, and para-aminobenzoic acid are considered. 11 refs.; 4 figs.; 2 tabs

  1. Solution structure of the major fish allergen parvalbumin Sco j 1 derived from the Pacific mackerel

    OpenAIRE

    Kumeta, Hiroyuki; Nakayama, Haruka; Ogura, Kenji

    2017-01-01

    Although fish is an important part of the human diet, it is also a common source of food allergy. The major allergen in fish is parvalbumin, a well-conserved Ca2+-binding protein found in the white muscle of many fish species. Here, we studied the solution structure of the parvalbumin Sco j 1, derived from the Pacific mackerel, using nuclear magnetic resonance spectroscopy. We mapped the IgE-binding epitope proposed in a recent study onto the present structure. Interestingly, three of four re...

  2. Structural Analysis in a Conceptual Design Framework

    Science.gov (United States)

    Padula, Sharon L.; Robinson, Jay H.; Eldred, Lloyd B.

    2012-01-01

    Supersonic aircraft designers must shape the outer mold line of the aircraft to improve multiple objectives, such as mission performance, cruise efficiency, and sonic-boom signatures. Conceptual designers have demonstrated an ability to assess these objectives for a large number of candidate designs. Other critical objectives and constraints, such as weight, fuel volume, aeroelastic effects, and structural soundness, are more difficult to address during the conceptual design process. The present research adds both static structural analysis and sizing to an existing conceptual design framework. The ultimate goal is to include structural analysis in the multidisciplinary optimization of a supersonic aircraft. Progress towards that goal is discussed and demonstrated.

  3. Structures of larger proteins in solution: Three- and four-dimensional heteronuclear NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Gronenborn, A.M.; Clore, G.M. [National Institutes of Health, Bethesda, MD (United States)

    1994-12-01

    Complete understanding of a protein`s function and mechanism of action can only be achieved with a knowledge of its three-dimensional structure at atomic resolution. At present, there are two methods available for determining such structures. The first method, which has been established for many years, is x-ray diffraction of protein single crystals. The second method has blossomed only in the last 5 years and is based on the application of nuclear magnetic resonance (NMR) spectroscopy to proteins in solution. This review paper describes three- and four-dimensional NMR methods applied to protein structure determination and was adapted from Clore and Gronenborn. The review focuses on the underlying principals and practice of multidimensional NMR and the structural information obtained.

  4. Probabilistic structural analysis using a general purpose finite element program

    Science.gov (United States)

    Riha, D. S.; Millwater, H. R.; Thacker, B. H.

    1992-07-01

    This paper presents an accurate and efficient method to predict the probabilistic response for structural response quantities, such as stress, displacement, natural frequencies, and buckling loads, by combining the capabilities of MSC/NASTRAN, including design sensitivity analysis and fast probability integration. Two probabilistic structural analysis examples have been performed and verified by comparison with Monte Carlo simulation of the analytical solution. The first example consists of a cantilevered plate with several point loads. The second example is a probabilistic buckling analysis of a simply supported composite plate under in-plane loading. The coupling of MSC/NASTRAN and fast probability integration is shown to be orders of magnitude more efficient than Monte Carlo simulation with excellent accuracy.

  5. Numerical Solution of Nonlinear Fredholm Integro-Differential Equations Using Spectral Homotopy Analysis Method

    Directory of Open Access Journals (Sweden)

    Z. Pashazadeh Atabakan

    2013-01-01

    Full Text Available Spectral homotopy analysis method (SHAM as a modification of homotopy analysis method (HAM is applied to obtain solution of high-order nonlinear Fredholm integro-differential problems. The existence and uniqueness of the solution and convergence of the proposed method are proved. Some examples are given to approve the efficiency and the accuracy of the proposed method. The SHAM results show that the proposed approach is quite reasonable when compared to homotopy analysis method, Lagrange interpolation solutions, and exact solutions.

  6. Structural analysis of radiolysis products of sennoside

    International Nuclear Information System (INIS)

    Song, Hyun Pa; Kim, Dong Ho

    2011-01-01

    The purpose of the present investigation was to analyze the structural changes of gamma irradiated sennoside B (prodrug) and to provide the possibility for application of irradiation to induce structural changes of the prodrugs for enhanced bioavailability. Sennoside B (200 ppm) in 70% methanol solution with or without the use of hydrogen peroxide or nitrous oxide gas was irradiated with 1, 3, 5, 10 and 20 kGy by gamma ray. The radiolysis products of gamma irradiated sennoside B solution were identified and determined by TLC, HPLC and LC-MS/MS. The sennoside B quantity decreased when irradiation dose increased and completely degraded at 10 kGy of irradiation. There was a linear relationship between the production of the radiolysis compounds and the absorbed dose of the gamma ray irradiated sennoside B. Radiolysis products yields increased on the addition of nitrous oxide gas into the sennoside B solution. No anthraquinone compounds were formed after irradiation of sennosie B. Scission of the O-glycoside bond and consequently formation of aglycone of sennoside B was observed

  7. Structural analysis of radiolysis products of sennoside

    Energy Technology Data Exchange (ETDEWEB)

    Song, Hyun Pa; Kim, Dong Ho [KAERI, Daejeon (Korea, Republic of)

    2011-01-15

    The purpose of the present investigation was to analyze the structural changes of gamma irradiated sennoside B (prodrug) and to provide the possibility for application of irradiation to induce structural changes of the prodrugs for enhanced bioavailability. Sennoside B (200 ppm) in 70% methanol solution with or without the use of hydrogen peroxide or nitrous oxide gas was irradiated with 1, 3, 5, 10 and 20 kGy by gamma ray. The radiolysis products of gamma irradiated sennoside B solution were identified and determined by TLC, HPLC and LC-MS/MS. The sennoside B quantity decreased when irradiation dose increased and completely degraded at 10 kGy of irradiation. There was a linear relationship between the production of the radiolysis compounds and the absorbed dose of the gamma ray irradiated sennoside B. Radiolysis products yields increased on the addition of nitrous oxide gas into the sennoside B solution. No anthraquinone compounds were formed after irradiation of sennosie B. Scission of the O-glycoside bond and consequently formation of aglycone of sennoside B was observed

  8. Impact analysis of composite aircraft structures

    Science.gov (United States)

    Pifko, Allan B.; Kushner, Alan S.

    1993-01-01

    The impact analysis of composite aircraft structures is discussed. Topics discussed include: background remarks on aircraft crashworthiness; comments on modeling strategies for crashworthiness simulation; initial study of simulation of progressive failure of an aircraft component constructed of composite material; and research direction in composite characterization for impact analysis.

  9. Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids

    International Nuclear Information System (INIS)

    Benedetto, Antonio; Bingham, Richard J.; Ballone, Pietro

    2015-01-01

    Molecular dynamics simulations in the NPT ensemble have been carried out to investigate the effect of two room temperature ionic liquids (RTILs), on stacks of phospholipid bilayers in water. We consider RTIL compounds consisting of chloride ([bmim][Cl]) and hexafluorophosphate ([bmim][PF 6 ]) salts of the 1-buthyl-3-methylimidazolium ([bmim] + ) cation, while the phospholipid bilayer is made of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC). Our investigations focus on structural and dynamical properties of phospholipid and water molecules that could be probed by inelastic and quasi-elastic neutron scattering measurements. The results confirm the fast incorporation of [bmim] + into the lipid phase already observed in previous simulations, driven by the Coulomb attraction of the cation for the most electronegative oxygens in the POPC head group and by sizeable dispersion forces binding the neutral hydrocarbon tails of [bmim] + and of POPC. The [bmim] + absorption into the bilayer favours the penetration of water into POPC, causes a slight but systematic thinning of the bilayer, and further stabilises hydrogen bonds at the lipid/water interface that already in pure samples (no RTIL) display a lifetime much longer than in bulk water. On the other hand, the effect of RTILs on the diffusion constant of POPC (D POPC ) does not reveal a clearly identifiable trend, since D POPC increases upon addition of [bmim][Cl] and decreases in the [bmim][PF 6 ] case. Moreover, because of screening, the electrostatic signature of each bilayer is only moderately affected by the addition of RTIL ions in solution. The analysis of long wavelength fluctuations of the bilayers shows that RTIL sorption causes a general decrease of the lipid/water interfacial tension and bending rigidity, pointing to the destabilizing effect of RTILs on lipid bilayers

  10. Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Benedetto, Antonio [School of Physics, University College Dublin, Dublin 4 (Ireland); Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232 Villigen (Switzerland); Bingham, Richard J. [York Centre for Complex Systems Analysis, University of York, York YO10 5GE (United Kingdom); Ballone, Pietro [Center for Life Nano Science @Sapienza, Istituto Italiano di Tecnologia (IIT), 00185 Roma (Italy); Department of Physics, Università di Roma “La Sapienza,” 00185 Roma (Italy)

    2015-03-28

    Molecular dynamics simulations in the NPT ensemble have been carried out to investigate the effect of two room temperature ionic liquids (RTILs), on stacks of phospholipid bilayers in water. We consider RTIL compounds consisting of chloride ([bmim][Cl]) and hexafluorophosphate ([bmim][PF{sub 6}]) salts of the 1-buthyl-3-methylimidazolium ([bmim]{sup +}) cation, while the phospholipid bilayer is made of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC). Our investigations focus on structural and dynamical properties of phospholipid and water molecules that could be probed by inelastic and quasi-elastic neutron scattering measurements. The results confirm the fast incorporation of [bmim]{sup +} into the lipid phase already observed in previous simulations, driven by the Coulomb attraction of the cation for the most electronegative oxygens in the POPC head group and by sizeable dispersion forces binding the neutral hydrocarbon tails of [bmim]{sup +} and of POPC. The [bmim]{sup +} absorption into the bilayer favours the penetration of water into POPC, causes a slight but systematic thinning of the bilayer, and further stabilises hydrogen bonds at the lipid/water interface that already in pure samples (no RTIL) display a lifetime much longer than in bulk water. On the other hand, the effect of RTILs on the diffusion constant of POPC (D{sub POPC}) does not reveal a clearly identifiable trend, since D{sub POPC} increases upon addition of [bmim][Cl] and decreases in the [bmim][PF{sub 6}] case. Moreover, because of screening, the electrostatic signature of each bilayer is only moderately affected by the addition of RTIL ions in solution. The analysis of long wavelength fluctuations of the bilayers shows that RTIL sorption causes a general decrease of the lipid/water interfacial tension and bending rigidity, pointing to the destabilizing effect of RTILs on lipid bilayers.

  11. Effect of Concentration on the Interfacial and Bulk Structure of Ionic Liquids in Aqueous Solution.

    Science.gov (United States)

    Cheng, H-W; Weiss, H; Stock, P; Chen, Y-J; Reinecke, C R; Dienemann, J-N; Mezger, M; Valtiner, M

    2018-02-27

    Bio and aqueous applications of ionic liquids (IL) such as catalysis in micelles formed in aqueous IL solutions or extraction of chemicals from biologic materials rely on surface-active and self-assembly properties of ILs. Here, we discuss qualitative relations of the interfacial and bulk structuring of a water-soluble surface-active IL ([C 8 MIm][Cl]) on chemically controlled surfaces over a wide range of water concentrations using both force probe and X-ray scattering experiments. Our data indicate that IL structuring evolves from surfactant-like surface adsorption at low IL concentrations, to micellar bulk structure adsorption above the critical micelle concentration, to planar bilayer formation in ILs with Interfacial structuring is controlled by mesoscopic bulk structuring at high water concentrations. Surface chemistry and surface charges decisively steer interfacial ordering of ions if the water concentration is low and/or the surface charge is high. We also demonstrate that controlling the interfacial forces by using self-assembled monolayer chemistry allows tuning of interfacial structures. Both the ratio of the head group size to the hydrophobic tail volume as well as the surface charging trigger the bulk structure and offer a tool for predicting interfacial structures. Based on the applied techniques and analyses, a qualitative prediction of molecular layering of ILs in aqueous systems is possible.

  12. Structural analysis of polycrystalline (graphitized) materials

    International Nuclear Information System (INIS)

    Efremenko, M.M.; Kravchik, A.E.; Osmakov, A.S.

    1993-01-01

    Specific features of the structure of polycrystal carbon materials (CM), characterized by high enough degree of structural perfection and different genesis are analyzed. From the viewpoint of fine and supercrystallite structure analysis of the most characteristic groups of graphitized CM: artificial graphites, and natural graphites, as well, has been carried out. It is ascertained that in paracrystal CM a monolayer of hexagonally-bound carbon atoms is the basic element of the structure, and in graphitized CM - a microlayer. The importance of the evaluation of the degree of three-dimensional ordering of the microlayer is shown

  13. An Exact Solution of the Gamma Ray Burst Arrival Time Analysis ...

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    An Exact Solution of the Gamma Ray Burst Arrival Time Analysis. Problem. S. Sinha ISRO Satellite Center, Bangalore 560 017, India. Abstract. An analytical solution of the GRB arrival time analysis is presented. The errors in the position of the GRB resulting from timing and position errors of different satellites are calculated.

  14. Structural Analysis of Kufasat Using Ansys Program

    Science.gov (United States)

    Al-Maliky, Firas T.; AlBermani, Mohamed J.

    2018-03-01

    The current work focuses on vibration and modal analysis of KufaSat structure using ANSYS 16 program. Three types of Aluminum alloys (5052-H32, 6061-T6 and 7075-T6) were selected for investigation of the structure under design loads. Finite element analysis (FEA) in design static load of 51 g was performed. The natural frequencies for five modes were estimated using modal analysis. In order to ensure that KufaSat could withstand with various conditions during launch, the Margin of safety was calculated. The results of deformation and Von Mises stress for linear buckling analysis were also performed. The comparison of data was done to select the optimum material for KufaSat structures.

  15. Numerical Limit Analysis of Reinforced Concrete Structures

    DEFF Research Database (Denmark)

    Larsen, Kasper Paaske

    For more than half a century, limit state analysis based on the extremum principles have been used to assess the load bearing capacity of reinforced concrete structures. Extensi- ve research within the field has lead to several techniques for performing such analysis manually. While these manual...... methods provide engineers with valuable tools for limit sta- te analysis, their application becomes difficult with increased structural complexity. The main challenge is to solve the optimization problem posed by the extremum principles. This thesis is a study of how numerical methods can be used to solve...... limit state analysis problems. The work focuses on determination of the load bearing capacity of reinforced concrete structures by employing the lower bound theorem and a finite element method using equilibrium elements is developed. The recent year’s development within the field of convex optimization...

  16. Seismic analysis and design of NPP structures

    International Nuclear Information System (INIS)

    de Carvalho Santos, S.H.; da Silva, R.E.

    1989-01-01

    Numerical methods for static and dynamic analysis of structures, as well as for the design of individual structural elements under the applied loads are under continuous development, being very sophisticated methods nowadays available for the engineering practice. Nevertheless, this sophistication will be useless if some important aspects necessary to assure full compatability between analysis and design are disregarded. Some of these aspects are discussed herein. This paper presents an integrated approach for the seismic analysis and design of NPP structures: the development of models for the seismic analysis, the distribution of the global seismic forces among the seismic-resistant elements and the criteria for the design of the individual elements for combined static and dynamic forces are the main topics to be discussed herein. The proposed methodology is illustrated. Some examples taken from the project practice are presented for illustration the exposed concepts

  17. Performance analysis of numeric solutions applied to biokinetics of radionuclides

    International Nuclear Information System (INIS)

    Mingatos, Danielle dos Santos; Bevilacqua, Joyce da Silva

    2013-01-01

    Biokinetics models for radionuclides applied to dosimetry problems are constantly reviewed by ICRP. The radionuclide trajectory could be represented by compartmental models, assuming constant transfer rates between compartments. A better understanding of physiological or biochemical phenomena, improve the comprehension of radionuclide behavior in the human body and, in general, more complex compartmental models are proposed, increasing the difficulty of obtaining the analytical solution for the system of first order differential equations. Even with constant transfer rates numerical solutions must be carefully implemented because of almost singular characteristic of the matrix of coefficients. In this work we compare numerical methods with different strategies for ICRP-78 models for Thorium-228 and Uranium-234. The impact of uncertainty in the parameters of the equations is also estimated for local and global truncation errors. (author)

  18. Security Analysis of a Software Defined Wide Area Network Solution

    OpenAIRE

    Rajendran, Ashok

    2016-01-01

    Enterprise wide area network (WAN) is a private network that connects the computers and other devices across an organisation's branch locations and the data centers. It forms the backbone of enterprise communication. Currently, multiprotocol label switching (MPLS) is commonly used to provide this service. As a recent alternative to MPLS, software-dened wide area networking (SD-WAN) solutions are being introduced as an IP based cloud-networking service for enterprises. SD-WAN virtualizes the n...

  19. Analysis of Current Supplier Relationship Management Practices: A Solution Proposal

    OpenAIRE

    Gomes Campelo Filho, Eulalio

    2009-01-01

    The work contributes with the existing literature by investigating current SRM practices. Based on the research, the author has designed an information system framework, which provides companies with an innovative SRM solution to manage their indirect material purchasing process through an environment that supports companies entire plan-to-order activities, including functionalities such as central data management, spend data management, e-sourcing and the usual e-procurement features.

  20. Global plastic models for computerized structural analysis

    International Nuclear Information System (INIS)

    Roche, R.L.; Hoffmann, A.

    1977-01-01

    In many types of structures, it is possible to use generalized stresses (like membrane forces, bending moment, torsion moment...) to define a yield surface for a part of the structure. Analysis can be achieved by using the HILL's principle and a hardening rule. The whole formulation is said 'Global Plastic Model'. Two different global models are used in the CEASEMT system for structural analysis, one for shell analysis and the other for piping analysis (in plastic or creep field). In shell analysis the generalized stresses chosen are the membrane forces and bending (including torsion) moments. There is only one yield condition for a normal to the middle surface and no integration along the thickness is required. In piping analysis, the choice of generalized stresses is bending moments, torsional moment, hoop stress and tension stress. There is only a set of stresses for a cross section and no integration over the cross section area is needed. Connected strains are axis curvature, torsion, uniform strains. The definition of the yield surface is the most important item. A practical way is to use a diagonal quadratic function of the stress components. But the coefficients are depending of the shape of the pipe element, especially for curved segments. Indications will be given on the yield functions used. Some examples of applications in structural analysis are added to the text

  1. Solution structure of a DNA mimicking motif of an RNA aptamer against transcription factor AML1 Runt domain.

    Science.gov (United States)

    Nomura, Yusuke; Tanaka, Yoichiro; Fukunaga, Jun-ichi; Fujiwara, Kazuya; Chiba, Manabu; Iibuchi, Hiroaki; Tanaka, Taku; Nakamura, Yoshikazu; Kawai, Gota; Kozu, Tomoko; Sakamoto, Taiichi

    2013-12-01

    AML1/RUNX1 is an essential transcription factor involved in the differentiation of hematopoietic cells. AML1 binds to the Runt-binding double-stranded DNA element (RDE) of target genes through its N-terminal Runt domain. In a previous study, we obtained RNA aptamers against the AML1 Runt domain by systematic evolution of ligands by exponential enrichment and revealed that RNA aptamers exhibit higher affinity for the Runt domain than that for RDE and possess the 5'-GCGMGNN-3' and 5'-N'N'CCAC-3' conserved motif (M: A or C; N and N' form Watson-Crick base pairs) that is important for Runt domain binding. In this study, to understand the structural basis of recognition of the Runt domain by the aptamer motif, the solution structure of a 22-mer RNA was determined using nuclear magnetic resonance. The motif contains the AH(+)-C mismatch and base triple and adopts an unusual backbone structure. Structural analysis of the aptamer motif indicated that the aptamer binds to the Runt domain by mimicking the RDE sequence and structure. Our data should enhance the understanding of the structural basis of DNA mimicry by RNA molecules.

  2. Local structural relaxation around Co2+ along the hardystonite-Co-åkermanite melilite solid solution

    Science.gov (United States)

    Ardit, Matteo; Cruciani, Giuseppe; Dondi, Michele

    2012-10-01

    Six pure compounds belonging to the hardystonite (Ca2ZnSi2O7)-Co-åkermanite (Ca2CoSi2O7) solid solution were investigated by the combined application of X-ray powder diffraction and electronic absorption spectroscopy. Structural refinements of the XRPD data revealed a negative excess volume of mixing due to the single isovalent substitution of Co for Zn in the tetrahedral site. In agreement with the diffraction data, deconvolution of the optical spectra showed a progressive decreasing of the crystal field strength parameter 10 Dq moving toward the Co-åkermanite end-member, meaning that the local cobalt-oxygen bond distance, Co}}{-}{{O}}rangle^{{local}} , increased along the join with the amount of cobalt. The calculated structural relaxation coefficient around the fourfold coordinated Co2+ in the Ca2(Zn1- x Co x )Si2O7 join was ɛ = 0.69, very far from the one predicted by the Vegard's law ( ɛ = 0) and at variance with ɛ = 0.47 previously found for tetrahedrally coordinated Co2+ in gahnite-Co-aluminate spinel solid solution. This difference is consistent with the largest constraints existing on the spinel structure, based on cubic closest packing, compared to the more flexible layered melilite structure.

  3. Solution structure of the cold-shock-like protein from Rickettsia rickettsii

    International Nuclear Information System (INIS)

    Gerarden, Kyle P.; Fuchs, Andrew M.; Koch, Jonathan M.; Mueller, Melissa M.; Graupner, David R.; O’Rorke, Justin T.; Frost, Caleb D.; Heinen, Heather A.; Lackner, Emily R.; Schoeller, Scott J.; House, Paul G.; Peterson, Francis C.; Veldkamp, Christopher T.

    2012-01-01

    The solution structure of the cold-shock-like protein from R. rickettsii, the causative agent of Rocky Mountain spotted fever, is reported. Rocky Mountain spotted fever is caused by Rickettsia rickettsii infection. R. rickettsii can be transmitted to mammals, including humans, through the bite of an infected hard-bodied tick of the family Ixodidae. Since the R. rickettsii genome contains only one cold-shock-like protein and given the essential nature of cold-shock proteins in other bacteria, the structure of the cold-shock-like protein from R. rickettsii was investigated. With the exception of a short α-helix found between β-strands 3 and 4, the solution structure of the R. rickettsii cold-shock-like protein has the typical Greek-key five-stranded β-barrel structure found in most cold-shock domains. Additionally, the R. rickettsii cold-shock-like protein, with a ΔG of unfolding of 18.4 kJ mol −1 , has a similar stability when compared with other bacterial cold-shock proteins

  4. NMR solution structure of the mitochondrial F1beta presequence from Nicotiana plumbaginifolia.

    Science.gov (United States)

    Moberg, Per; Nilsson, Stefan; Ståhl, Annelie; Eriksson, Anna-Carin; Glaser, Elzbieta; Mäler, Lena

    2004-03-05

    We have isolated, characterized and determined the three-dimensional NMR solution structure of the presequence of ATPsynthase F1beta subunit from Nicotiana plumbaginifolia. A general method for purification of presequences is presented. The method is based on overexpression of a mutant precursor containing a methionine residue introduced at the processing site, followed by CNBr-cleavage and purification of the presequence on a cation-exchange column. The F1beta presequence, 53 amino acid residues long, retained its native properties as evidenced by inhibition of in vitro mitochondrial import and processing at micromolar concentrations. CD spectroscopy revealed that the F1beta presequence formed an alpha-helical structure in membrane mimetic environments such as SDS and DPC micelles (approximately 50% alpha-helix), and in acidic phospholipid bicelles (approximately 60% alpha-helix). The NMR solution structure of the F1beta presequence in SDS micelles was determined on the basis of 518 distance and 21 torsion angle constraints. The structure was found to contain two helices, an N-terminal amphipathic alpha-helix (residues 4-15) and a C-terminal alpha-helix (residues 43-53), separated by a largely unstructured 27 residue long internal domain. The N-terminal amphipathic alpha-helix forms the putative Tom20 receptor binding site, whereas the C-terminal alpha-helix is located upstream of the mitochondrial processing peptidase cleavage site.

  5. CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES: Molecular Dynamics Study of Stability of Solid Solutions and Amorphous Phase in the Cu-Al System

    Science.gov (United States)

    Yang, Bin; Lai, Wen-Sheng

    2009-06-01

    The relative stability of fcc and bcc solid solutions and amorphous phase with different compositions in the Cu-Al system is studied by molecular dynamics simulations with n-body potentials. For Cu1-xAlx alloys, the calculations show that the fcc solid solution has the lowest energies in the composition region with x 0.72, while the bee solid solution has the lowest energies in the central composition range, in agreement with the ball-milling experiments that a single bcc solid solution with 0.30 < x < 0.70 is obtained. The evolution of structures in solid solutions and amorphous phase is studied by the coordination number (CN) and bond-length analysis so as to unveil the underlying physics. It is found that the energy sequence among three phases is determined by the competition in energy change originating from the bond length and CNs (or the number of bonds).

  6. Porous PDMS structures for the storage and release of aqueous solutions into fluidic environments.

    Science.gov (United States)

    Thurgood, Peter; Baratchi, Sara; Szydzik, Crispin; Mitchell, Arnan; Khoshmanesh, Khashayar

    2017-07-11

    Typical microfluidic systems take advantage of multiple storage reservoirs, pumps and valves for the storage, driving and release of buffers and other reagents. However, the fabrication, integration, and operation of such components can be difficult. In particular, the reliance of such components on external off-chip equipment limits their utility for creating self-sufficient, stand-alone microfluidic systems. Here, we demonstrate a porous sponge made of polydimethylsiloxane (PDMS), which is fabricated by templating microscale water droplets using a T-junction microfluidic structure. High-resolution microscopy reveals that this sponge contains a network of pores, interconnected by small holes. This unique structure enables the sponge to passively release stored solutions very slowly. Proof-of-concept experiments demonstrate that the sponge can be used for the passive release of stored solutions into narrow channels and circular well plates, with the latter used for inducing intracellular calcium signalling of immobilised endothelial cells. The release rate of stored solutions can be controlled by varying the size of interconnecting holes, which can be easily achieved by changing the flow rate of the water injected into the T-junction. We also demonstrate the active release of stored liquids into a fluidic channel upon the manual compression of the sponge. The developed PDMS sponge can be easily integrated into complex micro/macro fluidic systems and prepared with a wide array of reagents, representing a new building block for self-sufficient microfluidic systems.

  7. Self-interacting inelastic dark matter: a viable solution to the small scale structure problems

    Energy Technology Data Exchange (ETDEWEB)

    Blennow, Mattias; Clementz, Stefan; Herrero-Garcia, Juan, E-mail: emb@kth.se, E-mail: scl@kth.se, E-mail: juan.herrero-garcia@adelaide.edu.au [Department of Physics, School of Engineering Sciences, KTH Royal Institute of Technology, AlbaNova University Center, 106 91 Stockholm (Sweden)

    2017-03-01

    Self-interacting dark matter has been proposed as a solution to the small-scale structure problems, such as the observed flat cores in dwarf and low surface brightness galaxies. If scattering takes place through light mediators, the scattering cross section relevant to solve these problems may fall into the non-perturbative regime leading to a non-trivial velocity dependence, which allows compatibility with limits stemming from cluster-size objects. However, these models are strongly constrained by different observations, in particular from the requirements that the decay of the light mediator is sufficiently rapid (before Big Bang Nucleosynthesis) and from direct detection. A natural solution to reconcile both requirements are inelastic endothermic interactions, such that scatterings in direct detection experiments are suppressed or even kinematically forbidden if the mass splitting between the two-states is sufficiently large. Using an exact solution when numerically solving the Schrödinger equation, we study such scenarios and find regions in the parameter space of dark matter and mediator masses, and the mass splitting of the states, where the small scale structure problems can be solved, the dark matter has the correct relic abundance and direct detection limits can be evaded.

  8. Novel electrode structure in a DBD reactor applied to the degradation of phenol in aqueous solution

    Science.gov (United States)

    Mercado-Cabrera, Antonio; Peña-Eguiluz, Rosendo; López-Callejas, Régulo; Jaramillo-Sierra, Bethsabet; Valencia-Alvarado, Raúl; Rodríguez-Méndez, Benjamín; Muñoz-Castro, Arturo E.

    2017-07-01

    Phenol degradation experimental results are presented in a similar wastewater aqueous solution using a non-thermal plasma reactor in a coaxial dielectric barrier discharge. The novelty of the work is that one of the electrodes of the reactor has the shape of a hollow screw which shows an enhanced efficiency compared with a traditional smooth structure. The experimentation was carried out with gas mixtures of 90% Ar-10% O2, 80% Ar-20% O2 and 0% Ar-100% O2. After one hour of treatment the removal efficiency was 76%, 92%, and 97%, respectively, assessed with a gas chromatographic mass spectrometry technique. For both reactors used, the ozone concentration was measured. The screw electrode required less energy, for all gas mixtures, than the smooth electrode, to maintain the same ozone concentration. On the other hand, it was also observed that in both electrodes the electrical conductivity of the solution changed slightly from ˜0.0115 S m-1 up to ˜0.0430 S m-1 after one hour of treatment. The advantages of using the hollow screw electrode structure compared with the smooth electrode were: (1) lower typical power consumption, (2) the generation of a uniform plasma throughout the reactor benefiting the phenol degradation, (3) a relatively lower temperature of the aqueous solution during the process, and (4) the plasma generation length is larger.

  9. Effect of dope solution temperature on the membrane structure and membrane distillation performance

    Science.gov (United States)

    Nawi, N. I. M.; Bilad, M. R.; Nordin, N. A. H. M.

    2018-04-01

    Membrane distillation (MD) is a non-isothermal process applicable to purify water using hydrophobic membrane. Membrane in MD is hydrophobic, permeable to water vapor but repels liquid water. MD membrane is expected to pose high flux, high fouling and scaling resistances and most importantly high wetting resistance. This study develops flat-sheet polyvinylidene fluoride (PVDF) membrane by exploring both liquid-liquid and liquid-solid phase inversion technique largely to improve its wetting resistance and flux performance. We hypothesize that temperature of dope solution play roles in solid-liquid separation during membrane formation and an optimum balance between liquid-liquid and liquid-solid (crystallization) separation leads to highly performance PVDF membrane. Findings obtained from differential scanning calorimeter test show that increasing dope solution temperature reduces degree of PVDF crystallinity and suppresses formation of crystalline structure. The morphological images of the resulting membranes show that at elevated dope solution temperature (40, 60, 80 and 100°C), the spherulite-like structures are formed across the thickness of membranes ascribed from due to different type of crystals. The performance of direct-contact MD shows that the obtained flux of the optimum dope temperature (60°C) of 10.8 L/m2h is comparable to commercial PTFE-based MD membrane.

  10. Protein solution structure determination using distances from two-dimensional nuclear Overhauser effect experiments: Effect of approximations on the accuracy of derived structures

    International Nuclear Information System (INIS)

    Thomas, P.D.; Basus, V.J.; James, T.L.

    1991-01-01

    Solution structures for many proteins have been determined to date utilizing interproton distance constraints estimated from two-dimensional nuclear Overhauser effect (2D NOE) spectra. Although the simple isolated spin pair approximation (ISPA) generally used can result in systematic errors in distances, the large number of constraints enables proteins structure to be defined with reasonably high resolution. Effects of these systematic errors on the resulting protein structure are examined. Iterative relaxation matrix calculations, which account for dipolar interactions between all protons in a molecule, can accurately determine internuclear distances with little or no a priori knowledge of the molecular structure. The value of this additional complexity is also addressed. To assess these distance determination methods, hypothetical experimental data, including random noise and peak overlap, are calculated for an arbitrary true protein structure. Three methods of obtaining distance constraints from 2D NOE peak intensities are examined: one entails a conservative use of ISPA, one assumes the ISPA to be fairly accurate, and on utilizes an iterative relaxation matrix method called MARDIGRAS (matrix analysis of relaxation for discerning the geometry of an aqueous structure), developed in this laboratory. An R factor for evaluating fit between experimental and calculated 2D NOE intensities is proposed

  11. Structural soil as one of the pro ecological solutions for cities

    Directory of Open Access Journals (Sweden)

    Henryk Kociel

    2018-04-01

    Full Text Available Residents of even small cities are struggling with air pollution. Municipalities and cities undertake various activities and allocate significant resources to counteract the problem related to air and soil pollution, which is growing continuously. The specialists in the field of ecology have stated that an ideal solution would be to increase the amount of plants in the neighbourhood of residents. Such actions have been undertaken for many years, but clear positive effects have not been observed yet. In these urban areas, the declining conditions of mature plants can be observed, and the longevity of newly planted trees is becoming shorter due to the poor growth conditions. In order to improve the current situation, it has become necessary to develop package/s of solutions allowing for new plantings in cities and rural areas, as well as supporting plants which already exist. The latest scientific trends have showed that one of the most important and promising elements of these solutions could be the use of a structural substrates (a rock and soil mixture prepared according to a special recipe that can be used as an alternative growth medium for trees instead of the standard up-to-date used soils. In our research, the experimental plot was designed using this type of substrate. The carried out capacity tests showed that the structural substrate has a definite advantage over the substrates presently used in urban areas. The use of structural substrates also enhanced the physiological conditions of the tested trees. Our results allowed us to confirm that structural substrates can be successfully used in the urban and rural areas, which would significantly improve the environmental conditions.

  12. 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

  13. FEAST fundamental framework for electronic structure calculations: Reformulation and solution of the muffin-tin problem

    Science.gov (United States)

    Levin, Alan R.; Zhang, Deyin; Polizzi, Eric

    2012-11-01

    In a recent article Polizzi (2009) [15], the FEAST algorithm has been presented as a general purpose eigenvalue solver which is ideally suited for addressing the numerical challenges in electronic structure calculations. Here, FEAST is presented beyond the “black-box” solver as a fundamental modeling framework which can naturally address the original numerical complexity of the electronic structure problem as formulated by Slater in 1937 [3]. The non-linear eigenvalue problem arising from the muffin-tin decomposition of the real-space domain is first derived and then reformulated to be solved exactly within the FEAST framework. This new framework is presented as a fundamental and practical solution for performing both accurate and scalable electronic structure calculations, bypassing the various issues of using traditional approaches such as linearization and pseudopotential techniques. A finite element implementation of this FEAST framework along with simulation results for various molecular systems is also presented and discussed.

  14. Design optimization and uncertainty analysis of SMA morphing structures

    International Nuclear Information System (INIS)

    Oehler, S D; Hartl, D J; Lopez, R; Malak, R J; Lagoudas, D C

    2012-01-01

    The continuing implementation of shape memory alloys (SMAs) as lightweight solid-state actuators in morphing structures has now motivated research into finding optimized designs for use in aerospace control systems. This work proposes methods that use iterative analysis techniques to determine optimized designs for morphing aerostructures and consider the impact of uncertainty in model variables on the solution. A combination of commercially available and custom coded tools is utilized. ModelCenter, a suite of optimization algorithms and simulation process management tools, is coupled with the Abaqus finite element analysis suite and a custom SMA constitutive model to assess morphing structure designs in an automated fashion. The chosen case study involves determining the optimized configuration of a morphing aerostructure assembly that includes SMA flexures. This is accomplished by altering design inputs representing the placement of active components to minimize a specified cost function. An uncertainty analysis is also conducted using design of experiment methods to determine the sensitivity of the solution to a set of uncertainty variables. This second study demonstrates the effective use of Monte Carlo techniques to simulate the variance of model variables representing the inherent uncertainty in component fabrication processes. This paper outlines the modeling tools used to execute each case study, details the procedures for constructing the optimization problem and uncertainty analysis, and highlights the results from both studies. (paper)

  15. Two metals welded joints analysis. Specific problems and solution proposal

    International Nuclear Information System (INIS)

    Bodson, F.; Launay, J.P.; Thomas, A.

    1983-03-01

    This paper summarizes the non destructive quality control of bimetallic welded joints on pipes and metallic structures of PWR type reactors (1300 MWe): radiographic and metrasonic failure detection, standardization and in service control processes [fr

  16. Integration of structural health monitoring solutions onto commercial aircraft via the Federal Aviation Administration structural health monitoring research program

    Science.gov (United States)

    Swindell, Paul; Doyle, Jon; Roach, Dennis

    2017-02-01

    The Federal Aviation Administration (FAA) started a research program in structural health monitoring (SHM) in 2011. The program's goal was to understand the technical gaps of implementing SHM on commercial aircraft and the potential effects on FAA regulations and guidance. The program evolved into a demonstration program consisting of a team from Sandia National Labs Airworthiness Assurance NDI Center (AANC), the Boeing Corporation, Delta Air Lines, Structural Monitoring Systems (SMS), Anodyne Electronics Manufacturing Corp (AEM) and the FAA. This paper will discuss the program from the selection of the inspection problem, the SHM system (Comparative Vacuum Monitoring-CVM) that was selected as the inspection solution and the testing completed to provide sufficient data to gain the first approved use of an SHM system for routine maintenance on commercial US aircraft.

  17. Analysis of flexible structures under lateral impact

    International Nuclear Information System (INIS)

    Ramirez, D. F.; Razavi, H.

    2012-01-01

    Three methods for analysis of flexible structures under lateral impact are presented. The first proposed method (Method A) consists of: (1) modifying an available deceleration on a rigid target with conservation principles to account for structural flexibility; and (2) transient nonlinear analysis of the structure with the corrected forcing function. The second proposed method (Method B) is similar to Method A in obtaining the forcing function but it solves the equations of motion of an idealized two-degree-of-freedom system instead of directly using conservation principles. The last method simply provides the maximum force in the structure using the conservation of energy and linear momentum. A coupled simulation is also performed in LS-DYNA and compared against the proposed methods. A case study is presented to illustrate the applicability of all three methods and the LS-DYNA simulation. (authors)

  18. Structural stability and chaotic solutions of perturbed Benjamin-Ono equations

    International Nuclear Information System (INIS)

    Birnir, B.; Morrison, P.J.

    1986-11-01

    A method for proving chaos in partial differential equations is discussed and applied to the Benjamin-Ono equation subject to perturbations. The perturbations are of two types: one that corresponds to viscous dissipation, the so-called Burger's term, and one that involves the Hilbert transform and has been used to model Landau damping. The method proves chaos in the PDE by proving temporal chaos in its pole solutions. The spatial structure of the pole solutions remains intact, but their positions are chaotic in time. Melnikov's method is invoked to show this temporal chaos. It is discovered that the pole behavior is very sensitive to the Burger's perturbation, but is quite insensitive to the perturbation involving the Hilbert transform

  19. Small molecule solution-processed bulk heterojunction solar cells with inverted structure using porphyrin donor

    Science.gov (United States)

    Yamamoto, Takaki; Hatano, Junichi; Nakagawa, Takafumi; Yamaguchi, Shigeru; Matsuo, Yutaka

    2013-01-01

    Utilizing tetraethynyl porphyrin derivative (TE-Por) as a small molecule donor material, we fabricated a small molecule solution-processed bulk heterojunction (BHJ) solar cell with inverted structure, which exhibited 1.6% power conversion efficiency (JSC (short-circuit current) = 4.6 mA/cm2, VOC (open-circuit voltage) = 0.90 V, and FF (fill factor) = 0.39) in the device configuration indium tin oxide/TiOx (titanium sub-oxide)/[6,6]-phenyl-C61-butyric acid methyl ester:TE-Por (5:1)/MoOx (molybdenum sub-oxide)/Au under AM1.5 G illumination at 100 mW/cm2. Without encapsulation, the small molecule solution-processed inverted BHJ solar cell also showed remarkable durability to air, where it kept over 73% of its initial power conversion efficiency after storage for 28 days under ambient atmosphere in the dark.

  20. Structural-Vibration-Response Data Analysis

    Science.gov (United States)

    Smith, W. R.; Hechenlaible, R. N.; Perez, R. C.

    1983-01-01

    Computer program developed as structural-vibration-response data analysis tool for use in dynamic testing of Space Shuttle. Program provides fast and efficient time-domain least-squares curve-fitting procedure for reducing transient response data to obtain structural model frequencies and dampings from free-decay records. Procedure simultaneously identifies frequencies, damping values, and participation factors for noisy multiple-response records.

  1. Analysis and solutions of security issues in Ethernet PON

    Science.gov (United States)

    Meng, Yu; Jiang, Tao; Xiao, Dingzhong

    2005-02-01

    Ethernet Passive Optical Network (EPON), which combines the low cost Ethernet equipment and economic fiber infrastructure, is being considered as a promising solution for Fiber-To-The-Home (FTTH). However, since EPON is an optical shared medium network, some unique features make it more vulnerable to security attacks. In this paper, the key security threats of EPON are firstly analyzed. And then, considering some specific properties which might be utilized for security, such as the safety of transmissions in upstream direction, some novel methods are presented to solve security problems. Firstly, based on some modification about registration, the mechanism of access control is achieved. Secondly, we implement an AES-128 symmetrical encryption and decryption in the EPON system. The AES-128 algorithm can process data blocks of 128 bits, but the length of Ethernet frame is variable. How to deal with the last block, which is not up to 128 bits, is discussed in detail. Finally, key update is accomplished through a vendor specific OAM frame in order to enhance the level of security. The proposed mechanism will remain in conformance with P2MP specification defined by 802.3ah TF, and can supply a complete security solution for EPON.

  2. Stochastic Analysis of Offshore Steel Structures An Analytical Appraisal

    CERN Document Server

    Karadeniz, Halil

    2013-01-01

    Stochastic Analysis of Offshore Steel Structures provides a clear and detailed guide to advanced analysis methods of fixed offshore steel structures using 3D beam finite elements under random wave and earthquake loadings. Advanced and up-to-date research results are coupled with modern analysis methods and essential theoretical information to consider optimal solutions to structural issues. As these methods require and use knowledge of different subject matters, a general introduction to the key areas is provided. This is followed by in-depth explanations supported by design examples, relevant calculations and supplementary material containing related computer programmers. By combining this theoretical and practical approach Stochastic Analysis of Offshore Steel Structures cover a range of key concepts in detail including: ·         The basic principles of standard 3D beam finite elements and special connections, ·         Wave loading - from hydrodynamics to the calculation of wave load...

  3. Data structures and algorithm analysis in C++

    CERN Document Server

    Shaffer, Clifford A

    2011-01-01

    With its focus on creating efficient data structures and algorithms, this comprehensive text helps readers understand how to select or design the tools that will best solve specific problems. It uses Microsoft C++ as the programming language and is suitable for second-year data structure courses and computer science courses in algorithm analysis.Techniques for representing data are presented within the context of assessing costs and benefits, promoting an understanding of the principles of algorithm analysis and the effects of a chosen physical medium. The text also explores tradeoff issues, f

  4. Data structures and algorithm analysis in Java

    CERN Document Server

    Shaffer, Clifford A

    2011-01-01

    With its focus on creating efficient data structures and algorithms, this comprehensive text helps readers understand how to select or design the tools that will best solve specific problems. It uses Java as the programming language and is suitable for second-year data structure courses and computer science courses in algorithm analysis. Techniques for representing data are presented within the context of assessing costs and benefits, promoting an understanding of the principles of algorithm analysis and the effects of a chosen physical medium. The text also explores tradeoff issues, familiari

  5. Geographical data structures supporting regional analysis

    International Nuclear Information System (INIS)

    Edwards, R.G.; Durfee, R.C.

    1978-01-01

    In recent years the computer has become a valuable aid in solving regional environmental problems. Over a hundred different geographic information systems have been developed to digitize, store, analyze, and display spatially distributed data. One important aspect of these systems is the data structure (e.g. grids, polygons, segments) used to model the environment being studied. This paper presents eight common geographic data structures and their use in studies of coal resources, power plant siting, population distributions, LANDSAT imagery analysis, and landuse analysis

  6. Electromagnetic and structural interaction analysis of curved shell structures

    International Nuclear Information System (INIS)

    Horie, T.; Niho, T.

    1993-01-01

    This paper describes a finite element formulation of the eddy current and structure coupled problem for curved shell structures. Coupling terms produced by curved geometry as well as flat plate geometry were obtained. Both matrix equations for eddy current and structure were solved simultaneously using coupling sub-matrices. TEAM Workshop bench mark problem 16 was solved to verify the formulation and the computer code. Agreement with experimental results was very good for such plate problem. A coupled problem for cylindrical shell structure was also analyzed. Influence of each coupling term was examined. The next topic is the eigenvalues of the coupled equations. Although the coupled matrix equations are not symmetric, symmetry was obtained by introducing a symmetrizing variable. The eigenvalues of the coupled matrix equations are different from those obtained from the uncoupled equations because of the influence of the coupling sub-matrix components. Some parameters obtained by the eigenvalue analysis have characteristics of parameters which indicate the intensity of electromagnetic structural coupling effect. (author)

  7. Reliability analysis of prestressed concrete containment structures

    International Nuclear Information System (INIS)

    Jiang, J.; Zhao, Y.; Sun, J.

    1993-01-01

    The reliability analysis of prestressed concrete containment structures subjected to combinations of static and dynamic loads with consideration of uncertainties of structural and load parameters is presented. Limit state probabilities for given parameters are calculated using the procedure developed at BNL, while that with consideration of parameter uncertainties are calculated by a fast integration for time variant structural reliability. The limit state surface of the prestressed concrete containment is constructed directly incorporating the prestress. The sensitivities of the Choleskey decomposition matrix and the natural vibration character are calculated by simplified procedures. (author)

  8. Techno-economical Analysis of Indoor Enterprise Solutions

    DEFF Research Database (Denmark)

    Liu, Zhen

    2013-01-01

    and the proposed centralized coordinated scheduling system. The proposed system is proved capable of achieving the best overall performance. Subsequently, we conduct the financial economic analysis for indoor DAS and Femto systems based on the TCO analysis. For very high data-rate in-building deployment, the Femto...

  9. Identification of similar regions of protein structures using integrated sequence and structure analysis tools

    Directory of Open Access Journals (Sweden)

    Heiland Randy

    2006-03-01

    , development of protein structure and function analysis tools are a necessary endeavor. We have developed a useful application towards a solution to this problem using common structural and sequence based analysis tools. These approaches are able to find statistically significant environments in a database of protein structure, and the method is able to quantify how closely associated each environment is to a predicted functional annotation.

  10. Controlled Bulk Properties of Composite Polymeric Solutions for Extensive Structural Order of Honeycomb Polysulfone Membranes.

    Science.gov (United States)

    Gugliuzza, Annarosa; Perrotta, Maria Luisa; Drioli, Enrico

    2016-05-16

    This work provides additional insights into the identification of operating conditions necessary to overcome a current limitation to the scale-up of the breath figure method, which is regarded as an outstanding manufacturing approach for structurally ordered porous films. The major restriction concerns, indeed, uncontrolled touching droplets at the boundary. Herein, the bulk of polymeric solutions are properly managed to generate honeycomb membranes with a long-range structurally ordered texture. Water uptake and dynamics are explored as chemical environments are changed with the intent to modify the hydrophilic/hydrophobic balance and local water floatation. In this context, a model surfactant such as the polyoxyethylene sorbitan monolaurate is used in combination with alcohols at different chain length extents and a traditional polymer such as the polyethersufone. Changes in the interfacial tension and kinematic viscosity taking place in the bulk of composite solutions are explored and examined in relation to competitive droplet nucleation and growth rate. As a result, extensive structurally ordered honeycomb textures are obtained with the rising content of the surfactant while a broad range of well-sized pores is targeted as a function of the hydrophilic-hydrophobic balance and viscosity of the composite polymeric mixture. The experimental findings confirm the consistency of the approach and are expected to give propulsion to the commercially production of breath figures films shortly.

  11. Controlled Bulk Properties of Composite Polymeric Solutions for Extensive Structural Order of Honeycomb Polysulfone Membranes

    Directory of Open Access Journals (Sweden)

    Annarosa Gugliuzza

    2016-05-01

    Full Text Available This work provides additional insights into the identification of operating conditions necessary to overcome a current limitation to the scale-up of the breath figure method, which is regarded as an outstanding manufacturing approach for structurally ordered porous films. The major restriction concerns, indeed, uncontrolled touching droplets at the boundary. Herein, the bulk of polymeric solutions are properly managed to generate honeycomb membranes with a long-range structurally ordered texture. Water uptake and dynamics are explored as chemical environments are changed with the intent to modify the hydrophilic/hydrophobic balance and local water floatation. In this context, a model surfactant such as the polyoxyethylene sorbitan monolaurate is used in combination with alcohols at different chain length extents and a traditional polymer such as the polyethersufone. Changes in the interfacial tension and kinematic viscosity taking place in the bulk of composite solutions are explored and examined in relation to competitive droplet nucleation and growth rate. As a result, extensive structurally ordered honeycomb textures are obtained with the rising content of the surfactant while a broad range of well-sized pores is targeted as a function of the hydrophilic-hydrophobic balance and viscosity of the composite polymeric mixture. The experimental findings confirm the consistency of the approach and are expected to give propulsion to the commercially production of breath figures films shortly.

  12. Solution Structural Studies of GTP:Adenosylcobinamide-Phosphateguanylyl Transferase (CobY from Methanocaldococcus jannaschii.

    Directory of Open Access Journals (Sweden)

    Kiran K Singarapu

    Full Text Available GTP:adenosylcobinamide-phosphate (AdoCbi-P guanylyl transferase (CobY is an enzyme that transfers the GMP moiety of GTP to AdoCbi yielding AdoCbi-GDP in the late steps of the assembly of Ado-cobamides in archaea. The failure of repeated attempts to crystallize ligand-free (apo CobY prompted us to explore its 3D structure by solution NMR spectroscopy. As reported here, the solution structure has a mixed α/β fold consisting of seven β-strands and five α-helices, which is very similar to a Rossmann fold. Titration of apo-CobY with GTP resulted in large changes in amide proton chemical shifts that indicated major structural perturbations upon complex formation. However, the CobY:GTP complex as followed by 1H-15N HSQC spectra was found to be unstable over time: GTP hydrolyzed and the protein converted slowly to a species with an NMR spectrum similar to that of apo-CobY. The variant CobYG153D, whose GTP complex was studied by X-ray crystallography, yielded NMR spectra similar to those of wild-type CobY in both its apo- state and in complex with GTP. The CobYG153D:GTP complex was also found to be unstable over time.

  13. Object-Oriented Analysis, Structured Analysis, and Jackson System Development

    NARCIS (Netherlands)

    Van Assche, F.; Wieringa, Roelf J.; Moulin, B.; Rolland, C

    1991-01-01

    Conceptual modeling is the activity of producing a conceptual model of an actual or desired version of a universe of discourse (UoD). In this paper, two methods of conceptual modeling are compared, structured analysis (SA) and object-oriented analysis (OOA). This is done by transforming a model

  14. Solution NMR Structures of Oxidized and Reduced Ehrlichia chaffeensis thioredoxin: NMR-Invisible Structure Owing to Backbone Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Buchko, Garry W.; Hewitt, Stephen N.; Van Voorhis, Wesley C.; Myler, Peter J.

    2018-01-02

    Thioredoxins (Trxs) are small ubiquitous proteins that participate in a diverse variety of redox reactions via the reversible oxidation of two cysteine thiol groups in a structurally conserved active site, CGPC. Here, we describe the NMR solution structures of a Trx from Ehrlichia chaffeensis (Ec-Trx, ECH_0218), the etiological agent responsible for human monocytic ehrlichiosis, in both the oxidized and reduced states. The overall topology of the calculated structures is similar in both redox states and similar to other Trx structures, a five-strand, mixed -sheet (1:3:2:4:5) surrounded by four -helices. Unlike other Trxs studied by NMR in both redox states, the 1H-15N HSQC spectra of reduced Ec-Trx was missing eight amide cross peaks relative to the spectra of oxidized Ec-Trx. These missing amides correspond to residues C32-E39 in the active site containing helix (2) and S72-I75 in a loop near the active site and suggest a substantial change in the backbone dynamics associated with the formation of an intramolecular C32-C35 disulfide bond.

  15. Structure solution from powder neutron and x-ray diffraction data: getting the best of both worlds

    International Nuclear Information System (INIS)

    Hunter, B.A.

    2000-01-01

    Full text: Powder diffraction methods have traditionally been used in three main areas: phase identification and quantification, lattice parameter determination and structure refinement. Until recently structure solution has been the almost exclusive domain of single crystal diffraction methods, predominantly using x-rays. The increasing use of synchrotron and neutron sources, and the unrelenting advances in computing hardware and software means that powder methods are challenging single crystal methods as a practical method for structure solution, especially when single crystal method can not be applied. It is known that structural refinements from a known starting structure using combined X-ray and neutron data sets are capable of providing highly accurate structures. Likewise, using combined x-ray and neutron powder diffraction data in the structure solution process should also be a powerful technique, although to date no one is pursuing this methodology. This paper present examples of solutions to the problem. Namely we are using high resolution powder X-ray and neutron methods to solve the structures of molecular materials and minerals, then refining the structures using both sets of data. In this way we exploit the advantages of both methods while minimising the disadvantages. We present our solution for a small amino acid structure, a metalorganic and a mineral structure

  16. Theoretical analysis of polarized structure functions

    International Nuclear Information System (INIS)

    Altarelli, G.; ); Ball, R.D.; Forte, S.; Ridolfi, G.

    1998-01-01

    We review the analysis of polarized structure function data using perturbative QCD and NLO We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involving in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature. (author)

  17. Theoretical Analysis of Polarized Structure Functions

    CERN Document Server

    Altarelli, Guido; Forte, Stefano; Ridolfi, G

    1998-01-01

    We review the analysis of polarized structure function data using perturbative QCD at next-to-leading order. We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involved in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature.

  18. Transient thermal analysis of Vega launcher structures

    Energy Technology Data Exchange (ETDEWEB)

    Gori, F. [University of Rome ' Tor Vergata' , Rome (Italy); De Stefanis, M. [Thales Alenia Space Italia, Rome (Italy); Worek, W.M. [University of Illinois at Chicago, Chicago (United States)], E-mail: wworek@uic.edu; Minkowycz, W.J. [University of Illinois at Chicago, Chicago (United States)

    2008-12-15

    A transient thermal analysis is carried out to verify the base cover thermal protection system of Vega 2nd stage Solid Rocket Motor (SRM) and the flange coupling of the inter-stage 2/3. The analysis is performed with a finite element code. The work has developed suitable numerical Fortran subroutines to assign radiation and convection boundary conditions. The thermal behaviour of the structures is presented.

  19. Structured Performance Analysis for Component Based Systems

    OpenAIRE

    Salmi , N.; Moreaux , Patrice; Ioualalen , M.

    2012-01-01

    International audience; The Component Based System (CBS) paradigm is now largely used to design software systems. In addition, performance and behavioural analysis remains a required step for the design and the construction of efficient systems. This is especially the case of CBS, which involve interconnected components running concurrent processes. % This paper proposes a compositional method for modeling and structured performance analysis of CBS. Modeling is based on Stochastic Well-formed...

  20. Analysis of benzoquinone decomposition in solution plasma process

    International Nuclear Information System (INIS)

    Bratescu, M.A.; Saito, N.

    2016-01-01

    The decomposition of p-benzoquinone (p-BQ) in Solution Plasma Processing (SPP) was analyzed by Coherent Anti-Stokes Raman Spectroscopy (CARS) by monitoring the change of the anti-Stokes signal intensity of the vibrational transitions of the molecule, during and after SPP. Just in the beginning of the SPP treatment, the CARS signal intensities of the ring vibrational molecular transitions increased under the influence of the electric field of plasma. The results show that plasma influences the p-BQ molecules in two ways: (i) plasma produces a polarization and an orientation of the molecules in the local electric field of plasma and (ii) the gas phase plasma supplies, in the liquid phase, hydrogen and hydroxyl radicals, which reduce or oxidize the molecules, respectively, generating different carboxylic acids. The decomposition of p-BQ after SPP was confirmed by UV-visible absorption spectroscopy and liquid chromatography

  1. Analysis of benzoquinone decomposition in solution plasma process

    Science.gov (United States)

    Bratescu, M. A.; Saito, N.

    2016-01-01

    The decomposition of p-benzoquinone (p-BQ) in Solution Plasma Processing (SPP) was analyzed by Coherent Anti-Stokes Raman Spectroscopy (CARS) by monitoring the change of the anti-Stokes signal intensity of the vibrational transitions of the molecule, during and after SPP. Just in the beginning of the SPP treatment, the CARS signal intensities of the ring vibrational molecular transitions increased under the influence of the electric field of plasma. The results show that plasma influences the p-BQ molecules in two ways: (i) plasma produces a polarization and an orientation of the molecules in the local electric field of plasma and (ii) the gas phase plasma supplies, in the liquid phase, hydrogen and hydroxyl radicals, which reduce or oxidize the molecules, respectively, generating different carboxylic acids. The decomposition of p-BQ after SPP was confirmed by UV-visible absorption spectroscopy and liquid chromatography.

  2. High throughput computing: a solution for scientific analysis

    Science.gov (United States)

    O'Donnell, M.

    2011-01-01

    Public land management agencies continually face resource management problems that are exacerbated by climate warming, land-use change, and other human activities. As the U.S. Geological Survey (USGS) Fort Collins Science Center (FORT) works with managers in U.S. Department of the Interior (DOI) agencies and other federal, state, and private entities, researchers are finding that the science needed to address these complex ecological questions across time and space produces substantial amounts of data. The additional data and the volume of computations needed to analyze it require expanded computing resources well beyond single- or even multiple-computer workstations. To meet this need for greater computational capacity, FORT investigated how to resolve the many computational shortfalls previously encountered when analyzing data for such projects. Our objectives included finding a solution that would:

  3. HPAT: A nondestructive analysis technique for plutonium and uranium solutions

    International Nuclear Information System (INIS)

    Aparo, M.; Mattia, B.; Zeppa, P.; Pagliai, V.; Frazzoli, F.V.

    1989-03-01

    Two experimental approaches for the nondestructive characterization of mixed solutions of plutonium and uranium, developed at BNEA - C.R.E. Casaccia, with the goal of measuring low plutonium concentration (<50 g/l) even in presence of high uranium content, are described in the following. Both methods are referred to as HPAT (Hybrid Passive-Active Technique) since they rely on the measurement of plutonium spontaneous emission in the LX-rays energy region as well as the transmission of KX photons from the fluorescence induced by a radioisotopic source on a suitable target. Experimental campaigns for the characterization of both techniques have been carried out at EUREX Plant Laboratories (C.R.E. Saluggia) and at Plutonium Plant Laboratories (C.R.E. Casaccia). Experimental results and theoretical value of the errors are reported. (author)

  4. [Optimal solution and analysis of muscular force during standing balance].

    Science.gov (United States)

    Wang, Hongrui; Zheng, Hui; Liu, Kun

    2015-02-01

    The present study was aimed at the optimal solution of the main muscular force distribution in the lower extremity during standing balance of human. The movement musculoskeletal system of lower extremity was simplified to a physical model with 3 joints and 9 muscles. Then on the basis of this model, an optimum mathematical model was built up to solve the problem of redundant muscle forces. Particle swarm optimization (PSO) algorithm is used to calculate the single objective and multi-objective problem respectively. The numerical results indicated that the multi-objective optimization could be more reasonable to obtain the distribution and variation of the 9 muscular forces. Finally, the coordination of each muscle group during maintaining standing balance under the passive movement was qualitatively analyzed using the simulation results obtained.

  5. Maximum entropy technique in the doublet structure analysis

    International Nuclear Information System (INIS)

    Belashev, B.Z.; Panebrattsev, Yu.A.; Shakhaliev, Eh.I.; Soroko, L.M.

    1998-01-01

    The Maximum Entropy Technique (MENT) for solution of the inverse problems is explained. The effective computer program for resolution of the nonlinear equations system encountered in the MENT has been developed and tested. The possibilities of the MENT have been demonstrated on the example of the MENT in the doublet structure analysis of noisy experimental data. The comparison of the MENT results with results of the Fourier algorithm technique without regularization is presented. The tolerant noise level is equal to 30% for MENT and only 0.1% for the Fourier algorithm

  6. SIGMARZ, Stress Analysis of Axisymmetric or Plane Structures

    International Nuclear Information System (INIS)

    1978-01-01

    1 - Nature of the physical problem solved: Classic stress analysis program for axisymmetric or plane geometric structures. 2 - Method of solution: The finite element method is used. Input are the finite element nodes, the imposed displacements, the applied forces at the nodes and the volumetric distributed forces. The linear equation system is solved by the Cholesky method. 3 - Restrictions on the complexity of the problem: Maximum number of nodes: 800; Maximum number of elements: 1300; Maximum number of displacements: 300; Maximum band width: 72

  7. Mossbauer analysis of the atomic and magnetic structure of alloys

    CERN Document Server

    Ovchinnikov, VV

    2007-01-01

    The monograph indicates the key problems that have to be solved for the further development of the Mössbauer methods for analysis of the nuclear and magnetic structure of alloys, and offer solution variants for some of these problems based on the generalised results of a wide range of theoretical and experimental investigations,including original work by the author of the book and his colleagues. Contents 1. Description of the nature of the Mössbauer effect 2. Interpretation of the ossbauer spectra of alloys 3.Electrical and magnetics hyperfine interactions of resonant nuclei in metals and

  8. Non-linear finite element analysis in structural mechanics

    CERN Document Server

    Rust, Wilhelm

    2015-01-01

    This monograph describes the numerical analysis of non-linearities in structural mechanics, i.e. large rotations, large strain (geometric non-linearities), non-linear material behaviour, in particular elasto-plasticity as well as time-dependent behaviour, and contact. Based on that, the book treats stability problems and limit-load analyses, as well as non-linear equations of a large number of variables. Moreover, the author presents a wide range of problem sets and their solutions. The target audience primarily comprises advanced undergraduate and graduate students of mechanical and civil engineering, but the book may also be beneficial for practising engineers in industry.

  9. Sodium silicate solutions from dissolution of glasswastes. Statistical analysis

    Directory of Open Access Journals (Sweden)

    Torres-Carrasco, M.

    2014-05-01

    Full Text Available It has studied the solubility process of four different waste glasses (with different particle sizes, 125 µm in alkaline solutions (NaOH and NaOH/Na₂CO₃ and water as a reference and under different conditions of solubility (at room temperature, at 80°C and a mechano-chemical process. Have established the optimal conditions of solubility and generation of sodium silicates solutions, and these were: the smaller particle size (Se ha estudiado el proceso de solubilidad de cuatro diferentes residuos vítreos (con distintas granulometrías, 125 µm en disoluciones alcalinas de NaOH y NaOH/Na₂CO₃ y agua como medio de referencia y bajo distintas condiciones de solubilidad (a temperatura ambiente, a 80°C y con un proceso mecano-químico. Se han establecido las condiciones óptimas de solubilidad y generación de disoluciones de silicato sódico, y estas son: menor tamaño de partícula del residuo vítreo (inferior a 45 µm, con la disolución de NaOH/Na₂CO₃ y tratamiento térmico a 80°C durante 6 horas de agitación. El análisis estadístico realizado a los resultados obtenidos da importancia a las variables estudiadas y a las interacciones de las mismas. A través de ²⁹Si RMN MAS se ha confirmado la formación, tras los procesos de disolución, de un silicato monomérico, apto para su utilización como activador en la preparación de cementos y hormigones alcalinos.

  10. Solution structure of detergent micelles at conditions relevant to membrane protein crystallization.

    Energy Technology Data Exchange (ETDEWEB)

    Littrell, K.; Thiyagarajan, P.; Tiede, D.; Urban, V.

    1999-07-02

    In this study small angle neutron scattering was used to characterize the formation of micelles in aqueous solutions of the detergents DMG and SPC as a function of detergent concentration and ionic strength of the solvent. The effects on the micelle structure of the additives glycerol and PEG, alone as well as in combination typical for actual membrane protein crystallization, were also explored. This research suggests that the micelles are cigar-like in form at the concentrations studied. The size of the micelles was observed to increase with increasing ionic strength but decrease with the addition of glycerol or PEG.

  11. Electronic structure of trypsin inhibitor from squash seeds in aqueous solution

    Science.gov (United States)

    Zheng, Haoping

    2000-10-01

    The electronic structure of the trypsin inhibitor from seeds of the squash Cucurbita maxima (CMTI-I) in aqueous solution is obtained by ab initio, all-electron, full-potential calculations using the self-consistent cluster-embedding (SCCE) method. The reactive site of the inhibitor is explained theoretically, which is in agreement with the experimental results. It is shown that the coordinates of oxygen atoms in the inhibitor, determined by nuclear magnetic resonance and combination of distance geometry and dynamical simulated annealing, are systematically less accurate than that of other kinds of heavy atoms.

  12. Probing ion-specific effects on aqueous acetate solutions: Ion pairing versus water structure modifications.

    Science.gov (United States)

    Petit, Tristan; Lange, Kathrin M; Conrad, Gerrit; Yamamoto, Kenji; Schwanke, Christoph; Hodeck, Kai F; Dantz, Marcus; Brandenburg, Tim; Suljoti, Edlira; Aziz, Emad F

    2014-05-01

    The effect of monovalent cations (Li(+), K(+), NH4 (+), Na(+)) on the water structure in aqueous chloride and acetate solutions was characterized by oxygen K-edge X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy, and resonant inelastic X-ray scattering (RIXS) of a liquid microjet. We show ion- and counterion dependent effects on the emission spectra of the oxygen K-edge, which we attribute to modifications of the hydrogen bond network of water. For acetates, ion pairing with carboxylates was also probed selectively by XAS and RIXS. We correlate our experimental results to speciation data and to the salting-out properties of the cations.

  13. Structure of polyacrylic acid and polymethacrylic acid solutions: a small angle neutron scattering study

    Energy Technology Data Exchange (ETDEWEB)

    Moussaid, A. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Schosseler, F. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Munch, J.P. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Candau, S.J. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France))

    1993-04-01

    The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiments. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to the experimental data. For a narrow range of ionization degrees nearly quantitative agreement with the theory is found for the polyacrylic acid system. (orig.).

  14. Structure of polyacrylic acid and polymethacrylic acid solutions : a small angle neutron scattering study

    Science.gov (United States)

    Moussaid, A.; Schosseler, F.; Munch, J. P.; Candau, S. J.

    1993-04-01

    The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiemnts. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to the experimental data. For a narrow range of ionizaiton degrees nearly quantitative agreement with the theory is found for the polyacrylic acide system.

  15. Numerical Limit Analysis of Precast Concrete Structures

    DEFF Research Database (Denmark)

    Herfelt, Morten Andersen

    Precast concrete elements are widely used in the construction industry as they provide a number of advantages over the conventional in-situ cast concrete structures. Joints cast on the construction site are needed to connect the precast elements, which poses several challenges. Moreover, the curr...... problems are solved efficiently using state-of-the-art solvers. It is concluded that the framework and developed joint models have the potential to enable efficient design of precast concrete structures in the near future......., the current practice is to design the joints as the weakest part of the structure, which makes analysis of the ultimate limit state behaviour by general purpose software difficult and inaccurate. Manual methods of analysis based on limit analysis have been used for several decades. The methods provide...... of the ultimate limit state behaviour. This thesis introduces a framework based on finite element limit analysis, a numerical method based on the same extremum principles as the manual limit analysis. The framework allows for efficient analysis and design in a rigorous manner by use of mathematical optimisation...

  16. Predictive analysis and Dataviz: An advanced solution for the ...

    African Journals Online (AJOL)

    pc

    2018-03-05

    Mar 5, 2018 ... information systems, transport now generates an exponential. Research Article .... distribution of sales by products. • Bars: They are often used to compare ... Optimize transit resources: With predictive analysis, citizens can be ...

  17. Solution structure of CXCL5--a novel chemokine and adipokine implicated in inflammation and obesity.

    Directory of Open Access Journals (Sweden)

    Krishna Mohan Sepuru

    Full Text Available The chemokine CXCL5 is selectively expressed in highly specialized cells such as epithelial type II cells in the lung and white adipose tissue macrophages in muscle, where it mediates diverse functions from combating microbial infections by regulating neutrophil trafficking to promoting obesity by inhibiting insulin signaling. Currently very little is known regarding the structural basis of how CXCL5 mediates its novel functions. Towards this missing knowledge, we have solved the solution structure of the CXCL5 dimer by NMR spectroscopy. CXCL5 is a member of a subset of seven CXCR2-activating chemokines (CAC that are characterized by the highly conserved ELR motif in the N-terminal tail. The structure shows that CXCL5 adopts the typical chemokine fold, but also reveals several distinct differences in the 30 s loop and N-terminal residues; not surprisingly, crosstalk between N-terminal and 30 s loop residues have been implicated as a major determinant of receptor activity. CAC function also involves binding to highly sulfated glycosaminoglycans (GAG, and the CXCL5 structure reveals a distinct distribution of positively charged residues, suggesting that differences in GAG interactions also influence function. The availability of the structure should now facilitate the design of experiments to better understand the molecular basis of various CXCL5 functions, and also serve as a template for the design of inhibitors for use in a clinical setting.

  18. Viscoelastic fluid-structure interactions between a flexible cylinder and wormlike micelle solution

    Science.gov (United States)

    Dey, Anita A.; Modarres-Sadeghi, Yahya; Rothstein, Jonathan P.

    2018-06-01

    It is well known that when a flexible or flexibly mounted structure is placed perpendicular to the flow of a Newtonian fluid, it can oscillate due to the shedding of separated vortices at high Reynolds numbers. Unlike Newtonian fluids, the flow of viscoelastic fluids can become unstable even at infinitesimal Reynolds numbers due to a purely elastic flow instability that can occur at large Weissenberg numbers. Recent work has shown that these elastic flow instabilities can drive the motion of flexible sheets. The fluctuating fluid forces exerted on the structure from the elastic flow instabilities can lead to a coupling between an oscillatory structural motion and the state of stress in the fluid flow. In this paper, we present the results of an investigation into the flow of a viscoelastic wormlike micelle solution past a flexible circular cylinder. The time variation of the flow field and the state of stress in the fluid are shown using a combination of particle image tracking and flow-induced birefringence images. The static and dynamic responses of the flexible cylinder are presented for a range of flow velocities. The nonlinear dynamics of the structural motion is studied to better understand an observed transition from a symmetric to an asymmetric structural deformation and oscillation behavior.

  19. Controlling microstructure of pentacene derivatives by solution processing: impact of structural anisotropy on optoelectronic properties.

    Science.gov (United States)

    James, David T; Frost, Jarvist M; Wade, Jessica; Nelson, Jenny; Kim, Ji-Seon

    2013-09-24

    The consideration of anisotropic structural properties and their impact on optoelectronic properties in small-molecule thin films is vital to understand the performance of devices incorporating crystalline organic semiconductors. Here we report on the important relationship between structural and optoelectronic anisotropy in aligned, functionalized-pentacene thin films fabricated using the solution-based zone-casting technique. The microstructure of thin films composed of 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-pentacene) and 6,13-bis(triethylsilylethynyl)pentacene (TES-pentacene) is systematically controlled by varying the casting speed. By controlling the structural alignment, we were able to experimentally decouple, for the first time in these films, an intramolecular absorption transition dipole (at ∼440 nm) oriented close to the pentacene short axis and an intermolecular absorption transition dipole (at ∼695 nm) oriented predominantly along the conjugated pentacene-pentacene core stacking axis (crystallographic a-axis) in both films. Using the intermolecular absorption as a signature for intermolecular delocalization, much higher optical dichroism was obtained in TES-pentacene (16 ± 6) than TIPS-pentacene (3.2 ± 0.1), which was attributed to the 1D packing structure of TES-pentacene compared to the 2D packing structure of TIPS-pentacene. This result was also supported by field-effect mobility anisotropy measurements of the films, with TES-pentacene exhibiting a higher anisotropy (∼21-47, depending on the casting speed) than TIPS-pentacene (∼3-10).

  20. SAXS-WAXS studies of the low-resolution structure in solution of xylose/glucose isomerase from Streptomyces rubiginosus

    Science.gov (United States)

    Kozak, Maciej; Taube, Michał

    2009-10-01

    The structure and conformation of molecule of xylose/glucose isomerase from Streptomyces rubiginosus in solution (at pH 6 and 7.6; with and without the substrate) has been studied by small- and wide-angle scattering of synchrotron radiation (SAXS-WAXS). On the basis of the SAXS-WAXS data, the low-resolution structure in solution has been reconstructed using ab inito methods. A comparison of the models of glucose isomerase shows only small differences between the model in solution and the crystal structure.

  1. Term Structure Analysis with Big Data

    DEFF Research Database (Denmark)

    Andreasen, Martin Møller; Christensen, Jens H.E.; Rudebusch, Glenn D.

    Analysis of the term structure of interest rates almost always takes a two-step approach. First, actual bond prices are summarized by interpolated synthetic zero-coupon yields, and second, a small set of these yields are used as the source data for further empirical examination. In contrast, we...

  2. Nonlinear finite element analysis of concrete structures

    International Nuclear Information System (INIS)

    Ottosen, N.S.

    1980-05-01

    This report deals with nonlinear finite element analysis of concrete structures loaded in the short-term up until failure. A profound discussion of constitutive modelling on concrete is performed; a model, applicable for general stress states, is described and its predictions are compared with experimental data. This model is implemented in the AXIPLANE-program applicable for axisymmetrick and plane structures. The theoretical basis for this program is given. Using the AXIPLANE-program various concrete structures are analysed up until failure and compared with experimental evidence. These analyses include panels pressure vessel, beams failing in shear and finally a specific pull-out test, the Lok-Test, is considered. In these analyses, the influence of different failure criteria, aggregate interlock, dowel action, secondary cracking, magnitude of compressive strenght, magnitude of tensile strenght and of different post-failure behaviours of the concrete are evaluated. Moreover, it is shown that a suitable analysis of the theoretical data results in a clear insight into the physical behaviour of the considered structures. Finally, it is demonstrated that the AXISPLANE-program for widely different structures exhibiting very delicate structural aspects gives predictions that are in close agreement with experimental evidence. (author)

  3. Structural reliability analysis and seismic risk assessment

    International Nuclear Information System (INIS)

    Hwang, H.; Reich, M.; Shinozuka, M.

    1984-01-01

    This paper presents a reliability analysis method for safety evaluation of nuclear structures. By utilizing this method, it is possible to estimate the limit state probability in the lifetime of structures and to generate analytically the fragility curves for PRA studies. The earthquake ground acceleration, in this approach, is represented by a segment of stationary Gaussian process with a zero mean and a Kanai-Tajimi Spectrum. All possible seismic hazard at a site represented by a hazard curve is also taken into consideration. Furthermore, the limit state of a structure is analytically defined and the corresponding limit state surface is then established. Finally, the fragility curve is generated and the limit state probability is evaluated. In this paper, using a realistic reinforced concrete containment as an example, results of the reliability analysis of the containment subjected to dead load, live load and ground earthquake acceleration are presented and a fragility curve for PRA studies is also constructed

  4. Earthquake response analysis considering structure-soil-structure interaction

    International Nuclear Information System (INIS)

    Shiomi, T.; Takahashi, K.; Oguro, E.

    1981-01-01

    This paper proposes a numerical method of earthquake response analysis considering the structure-soil-structure interaction between two adjacent buildings. In this paper an analytical study is presented in order to show some typical features of coupling effects of two reactor buildings of the BWR-type nuclear power plant. The technical approach is a kind of substructure method, which at first evaluates the compliance properties with the foundation-soil-foundation interaction and then uses the compliance in determining seismic responses of two super-structures during earthquake motions. For this purpose, it is assumed that the soil medium is an elastic half space for modeling and that the rigidity of any type of structures such as piping facilities connecting the adjacent buildings is negligible. The technical approach is mainly based on the following procedures. Supersturcture stiffness is calculated by using the method which has been developed in our laboratory based on the Thin-Wall Beam Theory. Soil stiffness is expressed by a matrix with 12 x 12 elements as a function of frequency, which is calculated using the soil compliance functions proposed in Dr. Tajimi's Theory. These stiffness values may be expressed by complex numbers for modeling the damping mechanism of superstructures. We can solve eigenvalue problems with frequency dependent stiffness and the large-scale matrix using our method which is based on condensing the matrix to the suitable size by Rayleigh-Ritz method. Earthquake responses can be solved in the frequency domain by Fourier Transform. (orig./RW)

  5. CSBB-ConeExclusion, adapting structure based solution virtual screening to libraries on solid support.

    Science.gov (United States)

    Shave, Steven; Auer, Manfred

    2013-12-23

    Combinatorial chemical libraries produced on solid support offer fast and cost-effective access to a large number of unique compounds. If such libraries are screened directly on-bead, the speed at which chemical space can be explored by chemists is much greater than that addressable using solution based synthesis and screening methods. Solution based screening has a large supporting body of software such as structure-based virtual screening tools which enable the prediction of protein-ligand complexes. Use of these techniques to predict the protein bound complexes of compounds synthesized on solid support neglects to take into account the conjugation site on the small molecule ligand. This may invalidate predicted binding modes, the linker may be clashing with protein atoms. We present CSBB-ConeExclusion, a methodology and computer program which provides a measure of the applicability of solution dockings to solid support. Output is given in the form of statistics for each docking pose, a unique 2D visualization method which can be used to determine applicability at a glance, and automatically generated PyMol scripts allowing visualization of protein atom incursion into a defined exclusion volume. CSBB-ConeExclusion is then exemplarically used to determine the optimum attachment point for a purine library targeting cyclin-dependent kinase 2 CDK2.

  6. A model based bayesian solution for characterization of complex damage scenarios in aerospace composite structures.

    Science.gov (United States)

    Reed, H; Leckey, Cara A C; Dick, A; Harvey, G; Dobson, J

    2018-01-01

    Ultrasonic damage detection and characterization is commonly used in nondestructive evaluation (NDE) of aerospace composite components. In recent years there has been an increased development of guided wave based methods. In real materials and structures, these dispersive waves result in complicated behavior in the presence of complex damage scenarios. Model-based characterization methods utilize accurate three dimensional finite element models (FEMs) of guided wave interaction with realistic damage scenarios to aid in defect identification and classification. This work describes an inverse solution for realistic composite damage characterization by comparing the wavenumber-frequency spectra of experimental and simulated ultrasonic inspections. The composite laminate material properties are first verified through a Bayesian solution (Markov chain Monte Carlo), enabling uncertainty quantification surrounding the characterization. A study is undertaken to assess the efficacy of the proposed damage model and comparative metrics between the experimental and simulated output. The FEM is then parameterized with a damage model capable of describing the typical complex damage created by impact events in composites. The damage is characterized through a transdimensional Markov chain Monte Carlo solution, enabling a flexible damage model capable of adapting to the complex damage geometry investigated here. The posterior probability distributions of the individual delamination petals as well as the overall envelope of the damage site are determined. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Structural study of concentrated micelle-solutions of sodium octanoate by light scattering

    International Nuclear Information System (INIS)

    Hayoun, Marc

    1982-05-01

    Structural investigation of sodium octanoate (CH 3 -(CH 2 ) 6 -COONa) by light scattering has been made to study properties of concentrated aqueous micelle-solutions. From static light scattering data, the micellar weight and shape have been determined. The monomer aggregation number and the apparent micellar charge have been confirmed. Quasi-elastic light scattering, has been used to measure the effective diffusion coefficient as a function of the volume fraction. Extrapolation to the c.m.c. give the hydrodynamic radius of the micelles. At low micelle-concentration, strong exchange reaction between monomers and micelles affects the Brownian motion and resulting is an increase in the diffusion coefficient. The experimental data show a strong hydrodynamic contribution to S(q) (factor structure) and D(q) (effective diffusion coefficient) arising from hard spheres interactions with a large repulsive potential. (author) [fr

  8. Molecular Complex of Lumiflavin and 2-Aminobenzoic Acid : Crystal Structure, Crystal Spectra, and Solution Properties

    OpenAIRE

    Shieh, Huey-Sheng; Ghisla, Sandro; Hanson, Louise Karle; Ludwig, Martha L.; Nordman, Christer E.

    1981-01-01

    The molecular complex lumiflavin-2-aminobenzoic acid monohydrate (C13H12N402●C7H7N02●H2O)crystallizes from aqueous solution as red triclinic prisms. The space group is P1 with cell dimensions a = 9.660 A, b = 14.866 Å, c = 7.045 Å, α = 95.44°, β = 95.86°, and γ = 105.66°. The crystal structure was solved by direct methods and refined by block-diagonal least-squares procedures to an R value of 0.050 on the basis of 1338 observed reflections. The structure is composed of stacks of alternating l...

  9. Agarose gel shift assay reveals that calreticulin favors substrates with a quaternary structure in solution

    DEFF Research Database (Denmark)

    Boelt, Sanne Grundvad; Houen, Gunnar; Højrup, Peter

    2015-01-01

    Here we present an agarose gel shift assay that, in contrast to other electrophoresis approaches, is loaded in the center of the gel. This allows proteins to migrate in either direction according to their isoelectric points. Therefore, the presented assay enables a direct visualization, separation...... structure. It is also demonstrated that the agarose gel shift assay is useful in the study of other protein interactions and can be used as an alternative method to native polyacrylamide gel electrophoresis....... measure of interactions. Therefore, no interaction studies between calreticulin and substrates in solution have been investigated previously. The results presented here indicate that calreticulin has a preference for substrates with a quaternary structure and primarily β-sheets in their secondary...

  10. New morphing blade section designs and structural solutions for smart blades

    DEFF Research Database (Denmark)

    Karakalas, Anargyros A.; Machairas, Theodore; Solomou, Alexandros

    2015-01-01

    Within INNWIND.EU new concepts are investigated having the ultimate goal to reduce the cost per kilowatt-hour of the produced energy. With increasing size of wind turbines, new approaches to load control are required to reduce the stresses in blades. Experimental and numerical studies in the fields...... of helicopter and wind turbine blade research have shown the potential of shape morphing in reducing blade loads. Morphing technologies, along with other control concepts, are investigated under Task 2.3 of WP “Lightweight Rotor”, against aerodynamic compliance and requirements of the complete wind turbine...... the efforts performed within Task 2.2 “Lightweight structural design” of INNWIND.Eu work-package WP2 “Lightweight Rotor” regarding the structural solutions necessary to accommodate the requirements of smart blades developed within work-package WP2 Task 2.3 “Active and passive loads control and alleviation...

  11. Analysis of Discharged Gas from Incinerator using Simulated Organic Solution

    International Nuclear Information System (INIS)

    Kim, Seungil; Kim, Hyunki; Heo, Jun; Kang, Dukwon; Kim, Yunbok; Kwon, Youngbock

    2014-01-01

    Korea has no experience of treatment of RI organic waste and appropriate measures for treatment of organic waste did not suggested. RI organic wastes which are occurring in KOREA are stored at the RI waste storage building of KORAD. But they can't no more receive the RI organic waste because the storage facility for RI organic waste was saturated with these organic wastes. In case of Japan, they recognized the dangerousness of long-term storage for RI organic wastes. In case of Korea, the released concentration of gaseous pollutant from the incinerator is regulated by attached table No.1 of the Notification No. 2012-60 of Nuclear Safety Commission and attached table No.8 of Clean Air Conservation Act. And the dioxin from the incinerator is regulated by attached table No.3 of Persistent Organic Pollutants Control Act. This experiment was performed to examine whether the incinerator introduced from Japan is manufactured suitably for municipal law regulation and to confirm the compliance about the gaseous pollutant released from incinerator with the above-mentioned laws especially attached table No.1 of NSC using simulated organic waste solution. In this experiment, we examined whether the incinerator was manufactured suitably for municipal law regulation and confirmed the compliance about the gaseous pollutant released from incinerator with the above-mentioned laws using simulated organic waste solution. The design requirement of incinerator for RI organic waste in the municipal law regulation is proposed briefly but the requirements for more detail about the incinerator are proposed in regulation of Japan. The incinerator used in this experiment is satisfied with all clauses of the domestic as well as Japan. Multiple safety functions were installed in the incinerator such as air purge system to remove unburned inflammable gases in the furnace and earthquake detector. Also, perfect combustion of RI organic waste is achieved because the temperature in the furnace

  12. Analysis of Discharged Gas from Incinerator using Simulated Organic Solution

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seungil; Kim, Hyunki; Heo, Jun; Kang, Dukwon [HaJI Co., Ltd., Radiation Eng. Center, Siheung (Korea, Republic of); Kim, Yunbok; Kwon, Youngbock [KORAD, Daejeon (Korea, Republic of)

    2014-05-15

    Korea has no experience of treatment of RI organic waste and appropriate measures for treatment of organic waste did not suggested. RI organic wastes which are occurring in KOREA are stored at the RI waste storage building of KORAD. But they can't no more receive the RI organic waste because the storage facility for RI organic waste was saturated with these organic wastes. In case of Japan, they recognized the dangerousness of long-term storage for RI organic wastes. In case of Korea, the released concentration of gaseous pollutant from the incinerator is regulated by attached table No.1 of the Notification No. 2012-60 of Nuclear Safety Commission and attached table No.8 of Clean Air Conservation Act. And the dioxin from the incinerator is regulated by attached table No.3 of Persistent Organic Pollutants Control Act. This experiment was performed to examine whether the incinerator introduced from Japan is manufactured suitably for municipal law regulation and to confirm the compliance about the gaseous pollutant released from incinerator with the above-mentioned laws especially attached table No.1 of NSC using simulated organic waste solution. In this experiment, we examined whether the incinerator was manufactured suitably for municipal law regulation and confirmed the compliance about the gaseous pollutant released from incinerator with the above-mentioned laws using simulated organic waste solution. The design requirement of incinerator for RI organic waste in the municipal law regulation is proposed briefly but the requirements for more detail about the incinerator are proposed in regulation of Japan. The incinerator used in this experiment is satisfied with all clauses of the domestic as well as Japan. Multiple safety functions were installed in the incinerator such as air purge system to remove unburned inflammable gases in the furnace and earthquake detector. Also, perfect combustion of RI organic waste is achieved because the temperature in the furnace

  13. Discrete Symmetries Analysis and Exact Solutions of the Inviscid Burgers Equation

    Directory of Open Access Journals (Sweden)

    Hongwei Yang

    2012-01-01

    Full Text Available We discuss the Lie point symmetries and discrete symmetries of the inviscid Burgers equation. By employing the Lie group method of infinitesimal transformations, symmetry reductions and similarity solutions of the governing equation are given. Based on discrete symmetries analysis, two groups of discrete symmetries are obtained, which lead to new exact solutions of the inviscid Burgers equation.

  14. Painlevé analysis and exact solutions for the Belousov–Zhabotinskii reaction–diffusion system

    International Nuclear Information System (INIS)

    Kudryashov, Nikolay A.; Zakharchenko, Anastasia S.

    2014-01-01

    A system of equations for description of the Belousov–Zhabotinskii chemical reaction is considered. The Painlevé analysis of this reaction–diffusion system is studied. Exact traveling wave solutions of the system for the Belousov–Zhabotinskii reaction are found. Periodic solutions expressed in terms of the Weierstrass elliptic function are also given

  15. FFT Bifurcation Analysis of Routes to Chaos via Quasiperiodic Solutions

    Directory of Open Access Journals (Sweden)

    L. Borkowski

    2015-01-01

    Full Text Available The dynamics of a ring of seven unidirectionally coupled nonlinear Duffing oscillators is studied. We show that the FFT analysis presented in form of a bifurcation graph, that is, frequency distribution versus a control parameter, can provide a valuable and helpful complement to the corresponding typical bifurcation diagram and the course of Lyapunov exponents, especially in context of detailed identification of the observed attractors. As an example, bifurcation analysis of routes to chaos via 2-frequency and 3-frequency quasiperiodicity is demonstrated.

  16. Lead shielded cells for the spectrographic analysis of radioisotope solutions

    International Nuclear Information System (INIS)

    Roca, M.; Capdevila, C.; Cruz, F. de la

    1967-01-01

    Two lead shielded cells for the spectrochemical analysis of radioisotope samples are described. One of them is devoted to the evaporation of samples before excitation and the other one contains a suitable spectrographic excitation stand for the copper spark technique. A special device makes it possible the easy displacement of the excitation cell on wheels and rails for its accurate and reproducible position as well as its replacement by a glove box for plutonium analysis. In order to guarantee safety the room in which the spectrograph and the source are set up in separated from the active laboratory by a wall with a suitable window. (Author) 1 refs

  17. Solution structure of human intestinal fatty acid binding protein: Implications for ligand entry and exit

    International Nuclear Information System (INIS)

    Zhang Fengli; Luecke, Christian; Baier, Leslie J.; Sacchettini, James C.; Hamilton, James A.

    1997-01-01

    The human intestinal fatty acid binding protein (I-FABP) is a small (131 amino acids) protein which binds dietary long-chain fatty acids in the cytosol of enterocytes. Recently, an alanine to threonine substitution at position 54 in I-FABP has been identified which affects fatty acid binding and transport, and is associated with the development of insulin resistance in several populations including Mexican-Americans and Pima Indians. To investigate the molecular basis of the binding properties of I-FABP, the 3D solution structure of the more common form of human I-FABP (Ala54) was studied by multidimensional NMR spectroscopy.Recombinant I-FABP was expressed from E. coli in the presence and absence of 15N-enriched media. The sequential assignments for non-delipidated I-FABP were completed by using 2D homonuclear spectra (COSY, TOCSY and NOESY) and 3D heteronuclear spectra(NOESY-HMQC and TOCSY-HMQC). The tertiary structure of human I-FABP was calculated by using the distance geometry program DIANA based on 2519 distance constraints obtained from the NMR data. Subsequent energy minimization was carried out by using the program SYBYL in the presence of distance constraints. The conformation of human I-FABP consists of 10 antiparallel β-strands which form two nearly orthogonal β-sheets of five strands each, and two short α-helices that connect the β-strands A and B. The interior of the protein consists of a water-filled cavity between the two β-sheets. The NMR solution structure of human I-FABP is similar to the crystal structure of rat I-FABP.The NMR results show significant conformational variability of certain backbone segments around the postulated portal region for the entry and exit of fatty acid ligand

  18. Solution structure of human intestinal fatty acid binding protein: Implications for ligand entry and exit

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Fengli [Boston University School of Medicine, Department of Biophysics (United States); Luecke, Christian [Johann Wolfgang Goethe-Universitaet (Germany); Baier, Leslie J. [NIDDK, NIH, Phoenix Epidemiology and Clinical Research Branch (United States); Sacchettini, James C. [Texas A and M University, Department of Biochemistry and Biophysics (United States); Hamilton, James A. [Boston University School of Medicine, Department of Biophysics (United States)

    1997-04-15

    The human intestinal fatty acid binding protein (I-FABP) is a small (131 amino acids) protein which binds dietary long-chain fatty acids in the cytosol of enterocytes. Recently, an alanine to threonine substitution at position 54 in I-FABP has been identified which affects fatty acid binding and transport, and is associated with the development of insulin resistance in several populations including Mexican-Americans and Pima Indians. To investigate the molecular basis of the binding properties of I-FABP, the 3D solution structure of the more common form of human I-FABP (Ala54) was studied by multidimensional NMR spectroscopy.Recombinant I-FABP was expressed from E. coli in the presence and absence of 15N-enriched media. The sequential assignments for non-delipidated I-FABP were completed by using 2D homonuclear spectra (COSY, TOCSY and NOESY) and 3D heteronuclear spectra(NOESY-HMQC and TOCSY-HMQC). The tertiary structure of human I-FABP was calculated by using the distance geometry program DIANA based on 2519 distance constraints obtained from the NMR data. Subsequent energy minimization was carried out by using the program SYBYL in the presence of distance constraints. The conformation of human I-FABP consists of 10 antiparallel {beta}-strands which form two nearly orthogonal {beta}-sheets of five strands each, and two short {alpha}-helices that connect the {beta}-strands A and B. The interior of the protein consists of a water-filled cavity between the two {beta}-sheets. The NMR solution structure of human I-FABP is similar to the crystal structure of rat I-FABP.The NMR results show significant conformational variability of certain backbone segments around the postulated portal region for the entry and exit of fatty acid ligand.

  19. Reversible optical sensor for the analysis of actinides in solution

    International Nuclear Information System (INIS)

    Lesage, B.; Picard, S.; Serein-Spirau, F.; Lereporte, J.P.

    2007-01-01

    In this work is presented a concept of reversible optical sensor for actinides. It is composed of a p doped conducing polymer support and of an anion complexing the actinides. The chosen conducing polymer is the thiophene-2,5-di-alkoxy-benzene whose solubility and conductivity are perfectly known. The actinides selective ligand is a lacunar poly-oxo-metallate such as P 2 W 17 O 61 10- or SiW 11 O 39 8- which are strong anionic complexing agents of actinides at the oxidation state (IV) even in a very acid medium. The sensor is prepared by spin coating of the composite mixture 'polymer + ligand' on a conducing glass electrode and then tested towards its optical and electrochemical answer in presence of uranium (IV). The absorption change due to the formation of cations complexes by poly-oxo-metallate reveals the presence of uranium (IV). After the measurement, the sensor is regenerated by anodic polarization of the support and oxidation of the uranium (IV) into uranium (VI) which weakly interacts with the poly-oxo-metallate and is then released in solution. (O.M.)

  20. POISSON, Analysis Solution of Poisson Problems in Probabilistic Risk Assessment

    International Nuclear Information System (INIS)

    Froehner, F.H.

    1986-01-01

    1 - Description of program or function: Purpose of program: Analytic treatment of two-stage Poisson problem in Probabilistic Risk Assessment. Input: estimated a-priori mean failure rate and error factor of system considered (for calculation of stage-1 prior), number of failures and operating times for similar systems (for calculation of stage-2 prior). Output: a-posteriori probability distributions on linear and logarithmic time scale (on specified time grid) and expectation values of failure rate and error factors are calculated for: - stage-1 a-priori distribution, - stage-1 a-posteriori distribution, - stage-2 a-priori distribution, - stage-2 a-posteriori distribution. 2 - Method of solution: Bayesian approach with conjugate stage-1 prior, improved with experience from similar systems to yield stage-2 prior, and likelihood function from experience with system under study (documentation see below under 10.). 3 - Restrictions on the complexity of the problem: Up to 100 similar systems (including the system considered), arbitrary number of problems (failure types) with same grid

  1. Seismic analysis of structures by simulation

    International Nuclear Information System (INIS)

    Sundararajan, C.; Gangadharan, A.C.

    1977-01-01

    The paper presents a state-of-the-art survey, and recommendations for future work in the area of stochastic seismic analysis by Monte Carlo simulation. First the Monte Carlo simulation procedure is described, with special emphasis on a 'unified approach' for the digital generation of artificial earthquake motions. Next, the advantages and disadvantages of the method over the power spectral method are discussed; and finally, an efficient 'Hybrid Monte Carlo-Power Spectral Method' is developed. The Monte Carlo simulation procedure consists of the following tasks: (1) Digital generation of artificial earthquake motions, (2) Response analysis of the structure to a number of sample motions, and (3) statistical analysis of the structural responses

  2. Structural Analysis of Extended Plasma Focus Chamber

    International Nuclear Information System (INIS)

    Mohd Azhar Ahmad; Abdul Halim Baijan; Siti Aiasah Hashim

    2016-01-01

    Accelerator Development Centre (ADC) of Nuclear Malaysia intends to upgrade the plasma focus device. It involves the extension part placed on top of the existing plasma focus vacuum chamber. This extended vacuum chamber purposely to give an extra space in conducting experiments on the existing plasma focus chamber. The aim of upgrading the plasma focus device is to solve the limitation in research and analysis of sample due to its done in an open system that cause analysis of samples is limited and less optimal. This extended chamber was design in considering the ease of fabrication as well as durability of its structural. Thus, this paper discusses the structural analysis in term of pressure loading effect in extended chamber. (author)

  3. Analysis of aircraft impact to concrete structures

    International Nuclear Information System (INIS)

    Arros, Jorma; Doumbalski, Nikolay

    2007-01-01

    Analysis of aircraft impact to nuclear power plant structures is discussed utilizing a simplified model of a 'fictitious nuclear building' to perform analyses using LS-DYNA software, representing the loading: (i) by the Riera force history method and (ii) by modeling the crash by impacting a model of a plane similar to Boeing 747-400 to the structure (i.e., 'missile-target interaction method'). Points discussed include: (1) comparison of shock loading within the building as obtained from the Riera force history analysis versus from the missile-target interaction analysis, (2) sensitivity of the results on the assumed Riera force loading area, (3) linear versus nonlinear modeling and (4) on failure criteria

  4. Seismic analysis of structures by simulation

    International Nuclear Information System (INIS)

    Sundararajan, C.; Gangadharan, A.C.

    1977-01-01

    The paper presents a state-of-the-art survey, and recommendations for future work in the area of stochastic seismic analysis by Monte Carlo simulation. First the Monte Carlo simulation procedure is described with special emphasis on a 'unified approach' for the digital generation of anificial earthquake motions. Next, the advantages and disadvantages of the method over the power spectral method are discussed; and finally, an efficient 'Hybrid Monte Carlo-Power Spectral Method' is developed. The Monte Carlo simulation procedure consists of the following tasks: (1) Digital generation of artificial earthquake motions, (2) Response analysis of the structure to a number of sample motions, and (3) Statistical analysis of the structural responses. (Auth.)

  5. Structural studies of aqueous solutions at high temperatures. Critical opalescence and hydration

    International Nuclear Information System (INIS)

    Sullivan, D.M.

    2000-09-01

    Neutron scattering techniques were used to study aspects of the static, or equilibrium, structure at microscopic scales in a number of aqueous solutions at non ambient conditions (Temperature, T > 300 K, and pressure, P > 1 bar). Critical opalescence was observed in both pure D 2 O and a NaCI-D 2 O mixture by means of small-angle neutron scattering (SANS), as described in Part I. The dependence of the correlation length, ξ, and the long wavelength limit, S(0), was measured at a number of state points on the critical isochore. The results are interpreted in terms of theories of critical phenomena; in particular the expected power law behaviour of ξ and S(0) with respect to reduced temperature, t, on the critical isochore. In the case of D 2 O, we observe the expected 3d-Ising behaviour with exponents (ν = 0.623 ± 0.030, γ = 1.14 ± 0.05) and amplitudes in agreement with theoretical and semi-empirical predictions. We performed measurements on aqueous sodium chloride, equivalent to those on pure 020, with the intention of classifying the critical behaviour. Although strong power-law divergence of the quantities ξ and S(0) was not observed, we find that the value of S(0) for a given ξ is strongly reduced in the ionic solution with respect to the pure solvent. Such behaviour is inconsistent with a thermodynamic model of aqueous sodium chloride, based on experimental thermodynamic data and the expected asymptotic 3d-Ising behaviour. Short-range structural correlations between solute and solvent atoms in aqueous solutions were studied by the technique of neutron diffraction and isotopic substitution (NDIS), as described in Part II. The anion hydration structure in 1.5 molal aqueous NaCl, was investigated at (T = 580 K, P = 800 bar) and (T = 380 K, P = 200 bar). Isotopic substitution was performed on the chloride ion, enabling the difference between scattering functions to be interpreted in terms of CI-H and CI-O correlation functions. The results show the chloride

  6. Structural studies of aqueous solutions at high temperatures. Critical opalescence and hydration

    Energy Technology Data Exchange (ETDEWEB)

    Sullivan, D.M

    2000-09-01

    Neutron scattering techniques were used to study aspects of the static, or equilibrium, structure at microscopic scales in a number of aqueous solutions at non ambient conditions (Temperature, T > 300 K, and pressure, P > 1 bar). Critical opalescence was observed in both pure D{sub 2}O and a NaCI-D{sub 2}O mixture by means of small-angle neutron scattering (SANS), as described in Part I. The dependence of the correlation length, {xi}, and the long wavelength limit, S(0), was measured at a number of state points on the critical isochore. The results are interpreted in terms of theories of critical phenomena; in particular the expected power law behaviour of {xi} and S(0) with respect to reduced temperature, t, on the critical isochore. In the case of D{sub 2}O, we observe the expected 3d-Ising behaviour with exponents ({nu} = 0.623 {+-} 0.030, {gamma} = 1.14 {+-} 0.05) and amplitudes in agreement with theoretical and semi-empirical predictions. We performed measurements on aqueous sodium chloride, equivalent to those on pure 020, with the intention of classifying the critical behaviour. Although strong power-law divergence of the quantities {xi} and S(0) was not observed, we find that the value of S(0) for a given {xi} is strongly reduced in the ionic solution with respect to the pure solvent. Such behaviour is inconsistent with a thermodynamic model of aqueous sodium chloride, based on experimental thermodynamic data and the expected asymptotic 3d-Ising behaviour. Short-range structural correlations between solute and solvent atoms in aqueous solutions were studied by the technique of neutron diffraction and isotopic substitution (NDIS), as described in Part II. The anion hydration structure in 1.5 molal aqueous NaCl, was investigated at (T = 580 K, P = 800 bar) and (T = 380 K, P = 200 bar). Isotopic substitution was performed on the chloride ion, enabling the difference between scattering functions to be interpreted in terms of CI-H and CI-O correlation functions

  7. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.

    Science.gov (United States)

    Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H-J; Lederer, H

    2014-05-28

    Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N(3)) with the size of the investigated problem, N (e.g. the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on a few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the Eigenvalue soLvers for Petascale Applications (ELPA) library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the Scalable Linear Algebra PACKage (ScaLAPACK) library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g. Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPI-OpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem

  8. Importance analysis for models with correlated variables and its sparse grid solution

    International Nuclear Information System (INIS)

    Li, Luyi; Lu, Zhenzhou

    2013-01-01

    For structural models involving correlated input variables, a novel interpretation for variance-based importance measures is proposed based on the contribution of the correlated input variables to the variance of the model output. After the novel interpretation of the variance-based importance measures is compared with the existing ones, two solutions of the variance-based importance measures of the correlated input variables are built on the sparse grid numerical integration (SGI): double-loop nested sparse grid integration (DSGI) method and single loop sparse grid integration (SSGI) method. The DSGI method solves the importance measure by decreasing the dimensionality of the input variables procedurally, while SSGI method performs importance analysis through extending the dimensionality of the inputs. Both of them can make full use of the advantages of the SGI, and are well tailored for different situations. By analyzing the results of several numerical and engineering examples, it is found that the novel proposed interpretation about the importance measures of the correlated input variables is reasonable, and the proposed methods for solving importance measures are efficient and accurate. -- Highlights: •The contribution of correlated variables to the variance of the output is analyzed. •A novel interpretation for variance-based indices of correlated variables is proposed. •Two solutions for variance-based importance measures of correlated variables are built

  9. Comprehensive Peptide Ion Structure Studies Using Ion Mobility Techniques: Part 3. Relating Solution-Phase to Gas-Phase Structures.

    Science.gov (United States)

    Kondalaji, Samaneh Ghassabi; Khakinejad, Mahdiar; Valentine, Stephen J

    2018-06-01

    Molecular dynamics (MD) simulations have been utilized to study peptide ion conformer establishment during the electrospray process. An explicit water model is used for nanodroplets containing a model peptide and hydronium ions. Simulations are conducted at 300 K for two different peptide ion charge configurations and for droplets containing varying numbers of hydronium ions. For all conditions, modeling has been performed until production of the gas-phase ions and the resultant conformers have been compared to proposed gas-phase structures. The latter species were obtained from previous studies in which in silico candidate structures were filtered according to ion mobility and hydrogen-deuterium exchange (HDX) reactivity matches. Results from the present study present three key findings namely (1) the evidence from ion production modeling supports previous structure refinement studies based on mobility and HDX reactivity matching, (2) the modeling of the electrospray process is significantly improved by utilizing initial droplets existing below but close to the calculated Rayleigh limit, and (3) peptide ions in the nanodroplets sample significantly different conformers than those in the bulk solution due to altered physicochemical properties of the solvent. Graphical Abstract ᅟ.

  10. Cultural Materialism and Behavior Analysis: Common Problems and Radical Solutions

    Science.gov (United States)

    Harris, Marvin

    2007-01-01

    This article presents a transcribed audio recording of the invited address the author gave to Sigrid Glenn on the relations between cultural materialism and radical behaviorism at the 12th annual conference of the Association for Behavior Analysis in Milwaukee, Wisconsin on May 23rd, 1986. In his address, the author emphasizes that the necessity…

  11. SHIWA workflow interoperability solutions for neuroimaging data analysis

    NARCIS (Netherlands)

    Korkhov, Vladimir; Krefting, Dagmar; Montagnat, Johan; Truong Huu, Tram; Kukla, Tamas; Terstyanszky, Gabor; Manset, David; Caan, Matthan; Olabarriaga, Silvia

    2012-01-01

    Neuroimaging is a field that benefits from distributed computing infrastructures (DCIs) to perform data- and compute-intensive processing and analysis. Using grid workflow systems not only automates the processing pipelines, but also enables domain researchers to implement their expertise on how to

  12. An Integrated Solution for Performing Thermo-fluid Conjugate Analysis

    Science.gov (United States)

    Kornberg, Oren

    2009-01-01

    A method has been developed which integrates a fluid flow analyzer and a thermal analyzer to produce both steady state and transient results of 1-D, 2-D, and 3-D analysis models. The Generalized Fluid System Simulation Program (GFSSP) is a one dimensional, general purpose fluid analysis code which computes pressures and flow distributions in complex fluid networks. The MSC Systems Improved Numerical Differencing Analyzer (MSC.SINDA) is a one dimensional general purpose thermal analyzer that solves network representations of thermal systems. Both GFSSP and MSC.SINDA have graphical user interfaces which are used to build the respective model and prepare it for analysis. The SINDA/GFSSP Conjugate Integrator (SGCI) is a formbase graphical integration program used to set input parameters for the conjugate analyses and run the models. The contents of this paper describes SGCI and its thermo-fluids conjugate analysis techniques and capabilities by presenting results from some example models including the cryogenic chill down of a copper pipe, a bar between two walls in a fluid stream, and a solid plate creating a phase change in a flowing fluid.

  13. Structural transformation in mechanosynthesized bcc Fe-Al-Si(Ge) solid solutions during heating

    International Nuclear Information System (INIS)

    Kubalova, L.M.; Sviridov, I.A.; Vasilyeva, O.Ya.; Fadeeva, V.I.

    2007-01-01

    X-ray diffractometry and Moessbauer spectroscopy study of Fe 50 Al 25 Si 25 and Fe 50 Al 25 Ge 25 alloys obtained by mechanical alloying (MA) of elementary powders was carried out. Phase transformation during heating of synthesized products was studied using differential scanning calorimetry (DSC). After 2.5 h of MA monophase alloys containing bcc Fe(Al, Ge) solid solutions Fe(Al, Si) are formed. Fe(Al, Si) is partially ordered B2 type and Fe(Al, Ge) is completely disordered. DSC curves of synthesized alloys displayed the presence of exothermal peaks caused by phase transformation. The metastable Fe(Al, Si) solid solution transformed into FeAl 1-x Si x (B2) and FeSi 1-x Al x (B20) equilibrium phases. The Fe(Al, Ge) solid solution transformed into equilibrium phases through intermediate stage of Fe 6 Ge 3 Al 2 metastable phase formation. The Fe 6 Ge 3 Al 2 phase dissociated into three equilibrium phases: FeAl 1-x Ge x (B2), χ-Fe 6 Ge 5 and η-Fe 13 (Ge, Al) 8 (B8 2 ). The structure of Fe 6 Ge 3 Al 2 was calculated by Rietveld method, the distribution of Al and Ge in the elementary cell and its parameters were calculated. Moessbauer study showed that Fe(Al, Si) and Fe(Al, Ge) solid solutions are paramagnetic. In the equilibrium state the alloy containing Si is also paramagnetic while the alloy with Ge showed ferromagnetic properties

  14. A deformation of Sasakian structure in the presence of torsion and supergravity solutions

    International Nuclear Information System (INIS)

    Houri, Tsuyoshi; Takeuchi, Hiroshi; Yasui, Yukinori

    2013-01-01

    A deformation of Sasakian structure in the presence of totally skew-symmetric torsion is discussed on odd-dimensional manifolds whose metric cones are Kähler with torsion. It is shown that such a geometry inherits similar properties to those of Sasakian geometry. As their example, we present an explicit expression of local metrics. It is also demonstrated that our example of the metrics admits the existence of hidden symmetry described by non-trivial odd-rank generalized closed conformal Killing–Yano tensors. Furthermore, using these metrics as an ansatz, we construct exact solutions in five-dimensional minimal gauged/ungauged supergravity and 11-dimensional supergravity. Finally, the global structures of the solutions are discussed. We obtain regular metrics on compact manifolds in five dimensions, which give natural generalizations of Sasaki–Einstein manifolds Y p,q and L a,b,c . We also briefly discuss regular metrics on non-compact manifolds in 11 dimensions. (paper)

  15. Design and fabrication of test apparatuses for investigation on corrosivity of aqueous molybdate solution for structural materials

    International Nuclear Information System (INIS)

    Ishikawa, Koji; Inaba, Yoshitomo; Tsuchiya, Kunihiko

    2010-02-01

    In the solution irradiation method, which is proposed as new 99 Mo production method, the molybdate solution of an irradiation target flows in a capsule. However, the compatibility between the flowing aqueous molybdate solution and the structural materials of capsules and pipes was not clear. Therefore, test apparatuses for the investigation of the compatibility were designed and fabricated. Preliminary tests with the test apparatuses were also carried out, and it was confirmed that planed tests could be carried out. (author)

  16. Understanding dynamics using sensitivity analysis: caveat and solution

    Science.gov (United States)

    2011-01-01

    Background Parametric sensitivity analysis (PSA) has become one of the most commonly used tools in computational systems biology, in which the sensitivity coefficients are used to study the parametric dependence of biological models. As many of these models describe dynamical behaviour of biological systems, the PSA has subsequently been used to elucidate important cellular processes that regulate this dynamics. However, in this paper, we show that the PSA coefficients are not suitable in inferring the mechanisms by which dynamical behaviour arises and in fact it can even lead to incorrect conclusions. Results A careful interpretation of parametric perturbations used in the PSA is presented here to explain the issue of using this analysis in inferring dynamics. In short, the PSA coefficients quantify the integrated change in the system behaviour due to persistent parametric perturbations, and thus the dynamical information of when a parameter perturbation matters is lost. To get around this issue, we present a new sensitivity analysis based on impulse perturbations on system parameters, which is named impulse parametric sensitivity analysis (iPSA). The inability of PSA and the efficacy of iPSA in revealing mechanistic information of a dynamical system are illustrated using two examples involving switch activation. Conclusions The interpretation of the PSA coefficients of dynamical systems should take into account the persistent nature of parametric perturbations involved in the derivation of this analysis. The application of PSA to identify the controlling mechanism of dynamical behaviour can be misleading. By using impulse perturbations, introduced at different times, the iPSA provides the necessary information to understand how dynamics is achieved, i.e. which parameters are essential and when they become important. PMID:21406095

  17. Approximate Solutions of Nonlinear Partial Differential Equations by Modified q-Homotopy Analysis Method

    Directory of Open Access Journals (Sweden)

    Shaheed N. Huseen

    2013-01-01

    Full Text Available A modified q-homotopy analysis method (mq-HAM was proposed for solving nth-order nonlinear differential equations. This method improves the convergence of the series solution in the nHAM which was proposed in (see Hassan and El-Tawil 2011, 2012. The proposed method provides an approximate solution by rewriting the nth-order nonlinear differential equation in the form of n first-order differential equations. The solution of these n differential equations is obtained as a power series solution. This scheme is tested on two nonlinear exactly solvable differential equations. The results demonstrate the reliability and efficiency of the algorithm developed.

  18. Solution Structure and Membrane Interaction of the Cytoplasmic Tail of HIV-1 gp41 Protein.

    Science.gov (United States)

    Murphy, R Elliot; Samal, Alexandra B; Vlach, Jiri; Saad, Jamil S

    2017-11-07

    The cytoplasmic tail of gp41 (gp41CT) remains the last HIV-1 domain with an unknown structure. It plays important roles in HIV-1 replication such as mediating envelope (Env) intracellular trafficking and incorporation into assembling virions, mechanisms of which are poorly understood. Here, we present the solution structure of gp41CT in a micellar environment and characterize its interaction with the membrane. We show that the N-terminal 45 residues are unstructured and not associated with the membrane. However, the C-terminal 105 residues form three membrane-bound amphipathic α helices with distinctive structural features such as variable degree of membrane penetration, hydrophobic and basic surfaces, clusters of aromatic residues, and a network of cation-π interactions. This work fills a major gap by providing the structure of the last segment of HIV-1 Env, which will provide insights into the mechanisms of Gag-mediated Env incorporation as well as the overall Env mobility and conformation on the virion surface. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. Three-dimensional structure of the Hck SH2 domain in solution

    International Nuclear Information System (INIS)

    Zhang Weixing; Smithgall, Thomas E.; Gmeiner, William H.

    1997-01-01

    The hematopoietic cellular kinase (Hck) is a member of the Src family of non-receptor protein-tyrosine kinases that is expressed predominantly in granulocytes, monocytes and macrophages. Recent observations suggest that Hck may be activated in HIV-infected macrophages and in chronic myelogenous leukemia cells that express Bcr-Abl. In order to increase our understanding of the structural basis for regulation of Hck activity under normal and pathological conditions, we have solved the solution structure of the uncomplexed Hck SH2 domain using NMR spectroscopy.A novel procedure that uses intraresidueH NTM H α distances as references for converting NOE intensities into distance restraints has been described. A total of 1757 significant experimental restraints were derived from NMR spectroscopic data including 238 medium-range and 487 long-range distance restraints and 177 torsion angle restraints. These restraints were used in a simulated annealing procedure to generate 20 structures with the program DYANA. Superimposition of residues 5-104 upon the mean coordinate set yielded an average atomic rmsd values of 0.42 ± 0.08 A for the N,C α ,C' atoms and 0.81 ± 0.08 A for all heavy atoms. Rmsd values for those residues in the regions of ordered secondary structure were 0.27 ± 0.04 A for the N,C α ,C' atoms and 0.73 ± 0.06 A for all heavy atoms

  20. Formation and thermodynamic stability of (polymer + porphyrin) supramolecular structures in aqueous solutions

    International Nuclear Information System (INIS)

    Costa, Viviana C.P. da; Hwang, Barrington J.; Eggen, Spencer E.; Wallace, Megan J.; Annunziata, Onofrio

    2014-01-01

    Highlights: • Thermodynamic stability of a (polymer + porphyrin) supramolecular structure was characterized. • Isothermal titration calorimetry provided two ways to determine reaction enthalpies. • Exothermic (polymer + porphyrin) binding competes with porphyrin self-association. • (Polymer + porphyrin) binding is entropically favored with respect to porphyrin self-association. • Spectral shifts show importance of porphyrin central hydrogens in polymer binding. - Abstract: Optical properties of porphyrins can be tuned through (polymer + porphyrin) (host + guest) binding in solution. This gives rise to the formation of supramolecular structures. In this paper, the formation, thermodynamic stability and spectroscopic properties of (polymer + porphyrin) supramolecular structures and their competition with porphyrin self-association were investigated by both isothermal titration calorimetry (ITC) and absorption spectroscopy. Specifically, reaction enthalpies and equilibrium constants were measured for meso-tetrakis(4-sulfonatophenyl) porphyrin (TPPS) self-association and TPPS binding to the polymer poly(vinylpyrrolidone) (PVP, 40 kg/mol) in aqueous solutions at pH 7 and three different temperatures (12, 25 and 37 °C). ITC, compared to spectroscopic techniques, provides two independent means to determine reaction enthalpies: direct measurements and Van’t Hoff plot. This was used as a criterion to assess that (1) self-association of TPPS is limited to the formation of dimers and (2) TPPS binds to PVP in its monomeric state only. The formation of TPPS dimers and (PVP + TPPS) supramolecular structures are both enthalpically driven. However, (polymer + porphyrin) binding was found to be entropically favored compared to dimerization. Furthermore, the reaction enthalpies of these two processes significantly depend on temperature. This behavior was attributed to hydrophobic interactions. Finally, the limiting absorption spectra of monomeric, dimeric and polymer