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Sample records for solution structure determined

  1. 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

  2. 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

  3. 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.

  4. 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

  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. Three-dimensional solution structure of Cucurbita maxima trypsin inhibitor-V determined by NMR spectroscopy.

    Science.gov (United States)

    Cai, M; Gong, Y; Kao, J L; Krishnamoorthi, R

    1995-04-18

    The solution structure of Cucurbita maxima trypsin inhibitor-V (CMTI-V), which is also a specific inhibitor of the blood coagulation protein, factor XIIa, was determined by 1H NMR spectroscopy in combination with a distance-geometry and simulated annealing algorithm. Sequence-specific resonance assignments were made for all the main-chain and most of the side-chain hydrogens. Stereospecific assignments were also made for some of the beta-, gamma-, delta-, and epsilon-hydrogens and valine methyl hydrogens. The ring conformations of all six prolines in the inhibitor were determined on the basis of 1H-1H vicinal coupling constant patterns; most of the proline ring hydrogens were stereospecifically assigned on the basis of vicinal coupling constant and intraresidue nuclear Overhauser effect (NOE) patterns. Distance constraints were determined on the basis of NOEs between pairs of hydrogens. Dihedral angle constraints were determined from estimates of scalar coupling constants and intraresidue NOEs. On the basis of 727 interproton distance and 111 torsion angle constraints, which included backbone phi angles and side-chain chi 1, chi 2, chi 3, and chi 4 angles, 22 structures were calculated by a distance geometry algorithm and refined by energy minimization and simulated annealing methods. Both main-chain and side-chain atoms are well-defined, except for a loop region, two terminal residues, and some side-chain atoms located on the molecular surface. The average root mean squared deviation in the position for equivalent atoms between the 22 individual structures and the mean structure obtained by averaging their coordinates is 0.58 +/- 0.06 A for the main-chain atoms and 1.01 +/- 0.07 A for all the non-hydrogen atoms of residues 3-40 and 49-67. These structures were compared to the X-ray crystallographic structure of another protein of the same inhibitor family-chymotrypsin inhibitor-2 from barley seeds [CI-2; McPhalen, C. A., & James, M. N. G. (1987) Biochemistry 26

  8. 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

  9. 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

  10. 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...

  11. Residual dipolar couplings : a new technique for structure determination of proteins in solution

    NARCIS (Netherlands)

    van Lune, Frouktje Sapke

    2004-01-01

    The aim of the work described in this thesis was to investigate how residual dipolar couplings can be used to resolve or refine the three-dimensional structure of one of the proteins of the phosphoenol-pyruvate phosphotransferase system (PTS), the main transport system for carbohydrates in

  12. 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

  13. Solution structure and backbone dynamics of recombinant Cucurbita maxima trypsin inhibitor-V determined by NMR spectroscopy.

    Science.gov (United States)

    Liu, J; Prakash, O; Cai, M; Gong, Y; Huang, Y; Wen, L; Wen, J J; Huang, J K; Krishnamoorthi, R

    1996-02-06

    The solution structure of recombinant Cucurbita maxima trypsin inhibitor-V (rCMTI-V), whose N-terminal is unacetylated and carries an extra glycine residue, was determined by means of two-dimensional (2D) homo and 3D hetero NMR experiments in combination with a distance geometry and simulated annealing algorithm. A total of 927 interproton distances and 123 torsion angle constraints were utilized to generate 18 structures. The root mean squared deviation (RMSD) of the mean structure is 0.53 A for main-chain atoms and 0.95 A for all the non-hydrogen atoms of residues 3-40 and 49-67. The average structure of rCMTI-V is found to be almost the same as that of the native protein [Cai, M., Gong, Y., Kao, J.-L., & Krishnamoorthi, R. (1995) Biochemistry 34, 5201-5211]. The backbone dynamics of uniformly 15N-labeled rCMTI-V were characterized by 2D 1H-15N NMR methods. 15N spin-lattice and spin-spin relaxation rate constants (R1 and R2, respectively) and [1H]-15N steady-state heteronuclear Overhauser effect enhancements were measured for the peptide NH units and, using the model-free formalism [Lipari, G., & Szabo, A. (1982) J. Am. Chem. Soc. 104, 4546-4559, 4559-4570], the following parameters were determined: overall tumbling correlation time for the protein molecule (tau m), generalized order parameters for the individual N-H vectors (S2), effective correlation times for their internal motions (tau e), and terms to account for motions on a slower time scale (second) due to chemical exchange and/or conformational averaging (R(ex)). Most of the backbone NH groups of rCMTI-V are found to be highly constrained ((S2) = 0.83) with the exception of those in the binding loop (residues 41-48, (S2) = 0.71) and the N-terminal region ((S2) = 0.73). Main-chain atoms in these regions show large RMSD values in the average NMR structure. Residues involved in turns also appear to have more mobility ((S2) = 0.80). Dynamical properties of rCMTI-V were compared with those of two other

  14. Assessment of protein solution versus crystal structure determination using spin- diffusion-suppressed NOE and heteronuclear relaxation data

    International Nuclear Information System (INIS)

    LeMaster, David M.

    1997-01-01

    A spin-diffusion-suppressed NOE buildup series has been measured for E. coli thioredoxin.The extensive 13C and 15N relaxation data previously reported for this protein allow for direct interpretation of dynamical contributions to the 1H-1H cross-relaxation rates for a large proportion of the NOE cross peaks. Estimates of the average accuracy for these derived NOE distances are bounded by 4% and 10%, based on a comparison to the corresponding X-ray distances. An independent fluctuation model is proposed for prediction of the dynamical corrections to 1H-1H cross-relaxation rates, based solely on experimental structural and heteronuclear relaxation data. This analysis is aided by the demonstration that heteronuclear order parameters greater than 0.6 depend only on the variance of the H-X bond orientation,independent of the motional model in either one- or two-dimensional diffusion (i.e., 1- S2 = 3/4 sin2 2 θσ). The combination of spin-diffusion-suppressed NOE data and analysis of dynamical corrections to 1H-1H cross-relaxation rates based on heteronuclear relaxation data has allowed for a detailed interpretation of various discrepancies between the reported solution and crystal structures

  15. Determination of Three-Dimensional Morphology and Inner Structure of Second-Phase Inclusions in Metals by Non-Aqueous Solution Electrolytic and Room Temperature Organic Methods

    OpenAIRE

    Jing Guo; Keming Fang; Hanjie Guo; Yiwa Luo; Shengchao Duan; Xiao Shi; Wensheng Yang

    2018-01-01

    The secondary-phase particles in metals, particularly those composed of non-metallic materials, are often detrimental to the mechanical properties of metals; thus, it is crucial to control inclusion formation and growth. One of the challenges is determining the three-dimensional morphology and inner structures of such inclusions. In this study, a non-aqueous solution electrolytic method and a room-temperature organic technique were developed based on the principle of electrochemistry to deter...

  16. Structural determination of new solid solutions [Y2-x Mx ][Sn2-x Mx ]O7-3x/2 (M = Mg or Zn by Rietveld method

    Directory of Open Access Journals (Sweden)

    Mohamed Douma

    2010-12-01

    Full Text Available New [Y2-x Mx][Sn2-x Mx]O7-3x/2 (0 ≤x≤ 0.30 for M = Mg and 0 ≤x≤ 0.36 for M = Zn solid solutions with the pyrochlore structure were synthesized via high-temperature solid-state reaction method. Powder X-ray diffraction (PXRD patterns and Fourier transform infrared (FT-IR spectra showed that these materials are new non-stoichiometric solid solutions with the pyrochlore type structure. The structural parameters for the solids obtained were successfully determined by Rietveld refinement based on the analysis of the PXRD diagrams. Lattice parameter (a of these solid solutions decreases when x increases in both series. All samples obtained have the pyrochlore structure Fd-3m, no. 227 (origin at center -3m with M2+ (M = Mg2+ or Zn2+ cations in Y3+ and Sn4+ sites, thus creating vacancies in the anionic sublattice.

  17. 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

  18. 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

  19. Determination of Three-Dimensional Morphology and Inner Structure of Second-Phase Inclusions in Metals by Non-Aqueous Solution Electrolytic and Room Temperature Organic Methods

    Directory of Open Access Journals (Sweden)

    Jing Guo

    2018-01-01

    Full Text Available The secondary-phase particles in metals, particularly those composed of non-metallic materials, are often detrimental to the mechanical properties of metals; thus, it is crucial to control inclusion formation and growth. One of the challenges is determining the three-dimensional morphology and inner structures of such inclusions. In this study, a non-aqueous solution electrolytic method and a room-temperature organic technique were developed based on the principle of electrochemistry to determine the three-dimensional morphologies and inner structures of non-metallic inclusions in Al-killed steel, Si-killed steel, and ductile cast iron. The inclusions were first extracted without any damage to the inclusions, and then the collected inclusions were wrapped and cut through Cu ion deposition. The results revealed that the inclusions in Al-killed steel had an irregular morphology, that those in the Si-killed steel were mainly spherical, and that almost all the spheroidal graphite in the ductile cast iron featured a uniform globular morphology. In addition, nucleation was not observed in the inner structures of the inclusions in the Al-killed steel, while some dendritic or rod-like MnS phase precipitates appeared on the silicate inclusion surfaces, and some silicate-rich phases were detected in their inner matrix. For spheroidal graphite, rare-earth oxides (one particle or more were observed as nuclei in the center of almost every graphite particle. The formation and evolution of inclusions in these types of metals can be better understood by means of the two developed methods.

  20. 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

  1. Solution structure of the 45-residue ATP-binding peptide of adenylate kinase as determined by 2-D NMR, FTIR, and CD spectroscopy

    International Nuclear Information System (INIS)

    Fry, D.C.; Byler, D.M.; Susi, H.; Brown, E.M.; Kuby, S.A.; Mildyan, A.S.

    1986-01-01

    In the X-ray structure of adenylate kinase residues 1-45 exist as 47% α-helix, 29% β-structure (strands and turns) and 24% coil. The solution structure of a synthetic peptide corresponding to residues 1-45, which constitutes the MgATP binding site was studied by 3 independent spectroscopic methods. Globularity of the peptide was shown by its broad NMR resonances which narrow upon denaturation, and by its ability to bind MgATP with similar affinity and conformation as the intact enzyme does. COSY and NOESY NMR methods at 250 and 500 MHz reveal proximities among NH, Cα, and Cβ protons indicative of >20% α-helix, and >20% β-structure. Correlation of regions of secondary structure with the primary sequence by 2D NMR indicates at least one α-helix (res. 23 to 29) and two β-strands (res. 12 to 15 and 34 to 38). The broad amide I band in the deconvoluted FTIR spectrum could be fit as the sum of 4 peaks due to specific secondary structures, yielding ≤=45% α-helix, ≤=40% β-structure and ≥=15% coil. The CD spectrum, from 185-250 nm, interpreted with a 3-parameter basis set, yielded 20 +/- 5% α=helix, and ≤=20% β-structure. The solution structure of peptide 1-45 thus approximates that of residues 1-45 in the crystal

  2. Determination of solute descriptors by chromatographic methods

    International Nuclear Information System (INIS)

    Poole, Colin F.; Atapattu, Sanka N.; Poole, Salwa K.; Bell, Andrea K.

    2009-01-01

    The solvation parameter model is now well established as a useful tool for obtaining quantitative structure-property relationships for chemical, biomedical and environmental processes. The model correlates a free-energy related property of a system to six free-energy derived descriptors describing molecular properties. These molecular descriptors are defined as L (gas-liquid partition coefficient on hexadecane at 298 K), V (McGowan's characteristic volume), E (excess molar refraction), S (dipolarity/polarizability), A (hydrogen-bond acidity), and B (hydrogen-bond basicity). McGowan's characteristic volume is trivially calculated from structure and the excess molar refraction can be calculated for liquids from their refractive index and easily estimated for solids. The remaining four descriptors are derived by experiment using (largely) two-phase partitioning, chromatography, and solubility measurements. In this article, the use of gas chromatography, reversed-phase liquid chromatography, micellar electrokinetic chromatography, and two-phase partitioning for determining solute descriptors is described. A large database of experimental retention factors and partition coefficients is constructed after first applying selection tools to remove unreliable experimental values and an optimized collection of varied compounds with descriptor values suitable for calibrating chromatographic systems is presented. These optimized descriptors are demonstrated to be robust and more suitable than other groups of descriptors characterizing the separation properties of chromatographic systems.

  3. Determination of solute descriptors by chromatographic methods.

    Science.gov (United States)

    Poole, Colin F; Atapattu, Sanka N; Poole, Salwa K; Bell, Andrea K

    2009-10-12

    The solvation parameter model is now well established as a useful tool for obtaining quantitative structure-property relationships for chemical, biomedical and environmental processes. The model correlates a free-energy related property of a system to six free-energy derived descriptors describing molecular properties. These molecular descriptors are defined as L (gas-liquid partition coefficient on hexadecane at 298K), V (McGowan's characteristic volume), E (excess molar refraction), S (dipolarity/polarizability), A (hydrogen-bond acidity), and B (hydrogen-bond basicity). McGowan's characteristic volume is trivially calculated from structure and the excess molar refraction can be calculated for liquids from their refractive index and easily estimated for solids. The remaining four descriptors are derived by experiment using (largely) two-phase partitioning, chromatography, and solubility measurements. In this article, the use of gas chromatography, reversed-phase liquid chromatography, micellar electrokinetic chromatography, and two-phase partitioning for determining solute descriptors is described. A large database of experimental retention factors and partition coefficients is constructed after first applying selection tools to remove unreliable experimental values and an optimized collection of varied compounds with descriptor values suitable for calibrating chromatographic systems is presented. These optimized descriptors are demonstrated to be robust and more suitable than other groups of descriptors characterizing the separation properties of chromatographic systems.

  4. Determinants of capital structure.

    Science.gov (United States)

    McCue, M J; Ozcan, Y A

    1992-01-01

    This study analyzes the determinants of hospital capital structure in a new market setting that are created by the financial pressures of prospective payment and the intense price competition among hospitals. Using California data, the study found hospital system affiliation, bed size, growth rate in revenues, operating risk, and asset structure affected both short- and long-term debt borrowings. In addition, percentage of uncompensated care, profitability, and payer mix influenced short-term borrowings while market conditions and ownership affected long-term borrowings. Most significant of all is the finding that smaller hospitals tend to borrow more, possibly because they cannot generate funds internally.

  5. Spectrophotometric determination of zinc in impure solutions

    International Nuclear Information System (INIS)

    Rodriguez Hernandez, B.; Reyes Tamaral, A.

    1972-01-01

    A dithizone colorimetric method is described for determining zinc concentrations of 0.001 to 5 g/l in aqueous solutions from Rio Tinto Mines, containing copper, iron and other impurities. Citrate, cyanide and bis-2hydroxyethyl)-dithiocarbamate are added to the aqueous sample of masking several metals, and zinc is extracted at pH 5 with a solution of dithizone in carbon tetrachloride. Excess of dithizone is removed with sodium sulphide, and optical density of zinc dithionate in organic solution is measured at 5.35 nm. Calibration curves obey Beer's law up to 0.5 micro Zn/ml. (Author) 5 refs

  6. 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.

  7. 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.

  8. Determination of hydroxylamine in purex process solutions

    International Nuclear Information System (INIS)

    Ertel, D.; Weindel, P.

    1984-05-01

    In PUREX process solutions hydroxylamine or HAN (hydrolammonium nitrate) respectively, can be oxidized specifically to give nitrous acid, HNO 2 , which by sybsequent GRIESS reaction forms the well-known reddish azo-dye. Its absorbance is spectrophotometrically measured at 520 nm and results in linear calibration graphs covering the analytical range of 10 -5 to 10 -6 M NH 2 OH. The influence of other reductants (N 2 H 4 , Pu-III) as well as of further PUREX main constituents like U-VI, HNO 3 etc. was checked-up and determined quantitatively. There are no analytical limitations in case of HAN concentrations > 10 -2 M. (orig.) [de

  9. The auto-orientation in high magnetic fields of oxidized cytochrome b562 as source of constraints for solution structure determination

    International Nuclear Information System (INIS)

    Arnesano, Fabio; Banci, Lucia; Bertini, Ivano; Wetering, Karin van der; Czisch, Michael; Kaptein, Robert

    2000-01-01

    15 N- 1 H 1 J couplings were measured at 500 MHz and 800 MHz for 15 N enriched oxidized cytochrome b 562 from E. coli. The magnetic field dependence of 70 1 J values, which could be measured without signal overlap, shows that there is a molecular magnetic anisotropy which provides partial molecular orientation in the magnetic field and, consequently, residual dipolar couplings (rdc). The rdc were used as further constraints to improve the existing structure [Arnesano et al. (1999) Biochemistry, 38, 8657-8670] with a protocol which uses the rhombic anisotropy [Banci et al. (1998) J. Am. Chem. Soc., 120, 12903-12909]. The overall large molecular magnetic anisotropy has been found to be determined by both the low spin iron (III) and the four helix bundle structure magnetic susceptibility anisotropy contributions

  10. 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.

  11. Thiazol-4-one derivatives from the reaction of monosubstituted thioureas with maleimides: structures and factors determining the selectivity and tautomeric equilibrium in solution

    Directory of Open Access Journals (Sweden)

    Alena S. Pankova

    2016-11-01

    Full Text Available 2-(Alkyl(arylaminothiazol-4(5H-ones can regioselectively be prepared from monoalkyl(arylthioureas and maleimides. In solution, the former heterocycles exist in a tautomeric equilibrium with 2-(alkyl(aryliminothiazolidin-4-ones and the substituent on the exocyclic nitrogen atom governs the ratio of these tautomers. Isomers with the alkyl group in the endocyclic position can be obtained from N-methyl(ethylthioureas. 2D NMR spectroscopy and DFT calculations rationalize experimental results.

  12. Determination of the secondary structure content of proteins in aqueous solutions from their amide I and amide II infrared bands. Comparison between classical and partial least-squares methods

    International Nuclear Information System (INIS)

    Dousseau, F.; Pezolet, M.

    1990-01-01

    A method for estimating protein secondary structure from infrared spectra has been developed. The infrared spectra of H 2 O solutions of 13 proteins of known crystal structure have been recorded and corrected for the spectral contribution of water in the amide I and II region by using the algorithm of Dousseau et al. This calibration set of proteins has been analyzed by using either a classical least-squares (CLS) method or the partial least-squares (PLS) method. The pure-structure spectra calculated by the classical least-squares method are in good agreement with spectra of poly(L-lysine) in the α-helix, β-sheet, and undefined conformations. The results show that the best agreement between the secondary structure determined by X-ray crystal-lography and that predicted by infrared spectroscopy is obtained when both the amide I and II bands are used to generate the calibration set, when the PLS method is used, and when it is assumed that the secondary structure of proteins is composed of only four types of structure: ordered and disordered α-helices, β-sheet, and undefined conformation. Attempts to include turns in the secondary structure estimation have led to a loss of accuracy. The spectra of the calibration proteins were also recorded in 2 H 2 O solution. After correction for the contribution of the combination band of 2 H 2 O in the amide I' band region, the spectra were analyzed with PLS, but the results were not as good as for the spectra obtained in H 2 O, especially for the α-helical conformation

  13. Determination of manganese content in aqueous solutions

    International Nuclear Information System (INIS)

    Reeder, S.D.; Smith, J.R.

    1977-01-01

    The three analytical methods used in the hydrogen-to-manganese cross-section ratio measurement were: volumetric determination of manganese, gravimetric analysis of manganous sulfate; and densimetric determination of manganous sulfate

  14. 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.

  15. 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.

  16. Determination of the structure of the organized phase of the block copolymer PEO-PPO-PEO in aqueous solutions under flow by small-angle neutron scattering

    International Nuclear Information System (INIS)

    Perreur, Christelle; Habas, Jean-Pierre; Francois, Jeanne; Peyrelasse, Jean; Lapp, Alain

    2002-01-01

    The organization of Tetronic 908 registered (T908), a star copolymer of poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO) blocks, has been examined. Above critical conditions of temperature and concentration, the micelles formed by the aggregation of PPO units self-organize into particular structures. While small-angle neutron scattering (SANS) characterizations performed with static conditions demonstrate the organization of the medium, the experimental results do not allow us to make a distinction between simple cubic and body-centered-cubic structures. However, SANS measurements realized under shear produce characteristic diffraction diagrams. In this paper, an accurate methodology is proposed to identify, without ambiguity, the exact nature of the organized phase. Applied to our system, indexing of the diffraction pattern spots reveals that the organization of T908 is of bcc type oriented with the [111] direction parallel to the direction of flow, but the crystals can present any orientation about this direction. The lattice size has been estimated and compared to previous published results

  17. Determination of total solutes in synfuel wastewaters

    Energy Technology Data Exchange (ETDEWEB)

    Wallace, J.R.; Bonomo, F.S.

    1984-03-01

    Efforts to investigate both lyophilization and the measurement of colligative properties as an indication of total solute content are described. The objective of the work described is to develop a method for measuring total dissolved material in retort wastewaters which is simple and rugged enough to be performed in a field laboratory in support of pollution control tests. The analysis should also be rapid enough to provide timely and pertinent data to the pollution control plant operator. To be of most value, the technique developed also should be applicable to other synfuel wastewaters, most of which contain similar major components as oil shale retort waters. 4 references, 1 table.

  18. Crystal structure determination of Efavirenz

    International Nuclear Information System (INIS)

    Popeneciu, Horea; Dumitru, Ristoiu; Tripon, Carmen; Borodi, Gheorghe; Pop, Mihaela Maria

    2015-01-01

    Needle-shaped single crystals of the title compound, C 14 H 9 ClF 3 NO 2 , were obtained from a co-crystallization experiment of Efavirenz with maleic acid in a (1:1) ratio, using methanol as solvent. Crystal structure determination at room temperature revealed a significant anisotropy of the lattice expansion compared to the previously reported low-temperature structure. In both low- and room temperature structures the cyclopropylethynyl fragment in one of the asymmetric unit molecules is disordered. While at low-temperature only one C atom exhibits positional disorder, at room temperature the disorder is present for two C atoms of the cyclopropane ring

  19. Structural determination of organic compounds

    International Nuclear Information System (INIS)

    Kintzinger, J.P.

    1991-01-01

    This paper reports that the current methods available in high-field NMR spectroscopy are such that the tridimensional structure determination of any rigid molecule containing only carbon and hydrogen atoms may be achieved. The connectivities between carbon-carbon, carbon-hydrogen, and hydrogen-hydrogen atoms are determined by multipulse and two-dimensional (2D) experiments. These connectivity patterns or maps allow a step-by-step reconstruction of the molecular structures. From the carbon-carbon connectivity map, the carbon framework of the molecule is obtained, whereas the carbon-hydrogen pattern allows determination of the positions of the hydrogen atoms on their corresponding carbon atoms. High-field spectrometers are then necessary to remove fortuitous degeneracy and to reduce the proton spectra to a nearly first-order one, allowing an easy measurement of the chemical shifts and the coupling constants

  20. 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.

  1. 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

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. Determination of free acid in plutonium (IV) solutions - thermometrically, potentiometrically

    International Nuclear Information System (INIS)

    Williams, T.L.; Tucker, G.M.; Huff, G.A.; Jordan, L.G.

    1981-09-01

    The thermometric titration technique was found to offer certain advantages over potentiometry in the determination of free acid in Pu(IV) solutions. The thermometric technique was applied to the determination of free acid in plutonium nitrate solutions using potassium fluoride to suppress the hydrolytic interference of plutonium(IV). The results indicate that 0.2 to 2.0 milliequivalents of free acid can be determined with acceptable bias and precision in solutions containing up to 30 milligrams of plutonium. In contrast, neither the thermometric nor the potentiometric technique was suitable for samples containing more than eight milligrams of plutonium complexed with potassium oxalate

  9. Simultaneous determination of protein structure and dynamics

    DEFF Research Database (Denmark)

    Lindorff-Larsen, Kresten; Best, Robert B.; DePristo, M. A.

    2005-01-01

    at the atomic level about the structural and dynamical features of proteins-with the ability of molecular dynamics simulations to explore a wide range of protein conformations. We illustrate the method for human ubiquitin in solution and find that there is considerable conformational heterogeneity throughout......We present a protocol for the experimental determination of ensembles of protein conformations that represent simultaneously the native structure and its associated dynamics. The procedure combines the strengths of nuclear magnetic resonance spectroscopy-for obtaining experimental information...... the protein structure. The interior atoms of the protein are tightly packed in each individual conformation that contributes to the ensemble but their overall behaviour can be described as having a significant degree of liquid-like character. The protocol is completely general and should lead to significant...

  10. Structure determination of enterovirus 71

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-02-20

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

  11. 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)

  12. 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

  13. High Resolution Powder Diffraction and Structure Determination

    International Nuclear Information System (INIS)

    Cox, D. E.

    1999-01-01

    It is clear that high-resolution synchrotrons X-ray powder diffraction is a very powerful and convenient tool for material characterization and structure determination. Most investigations to date have been carried out under ambient conditions and have focused on structure solution and refinement. The application of high-resolution techniques to increasingly complex structures will certainly represent an important part of future studies, and it has been seen how ab initio solution of structures with perhaps 100 atoms in the asymmetric unit is within the realms of possibility. However, the ease with which temperature-dependence measurements can be made combined with improvements in the technology of position-sensitive detectors will undoubtedly stimulate precise in situ structural studies of phase transitions and related phenomena. One challenge in this area will be to develop high-resolution techniques for ultra-high pressure investigations in diamond anvil cells. This will require highly focused beams and very precise collimation in front of the cell down to dimensions of 50 (micro)m or less. Anomalous scattering offers many interesting possibilities as well. As a means of enhancing scattering contrast it has applications not only to the determination of cation distribution in mixed systems such as the superconducting oxides discussed in Section 9.5.3, but also to the location of specific cations in partially occupied sites, such as the extra-framework positions in zeolites, for example. Another possible application is to provide phasing information for ab initio structure solution. Finally, the precise determination of f as a function of energy through an absorption edge can provide useful information about cation oxidation states, particularly in conjunction with XANES data. In contrast to many experiments at a synchrotron facility, powder diffraction is a relatively simple and user-friendly technique, and most of the procedures and software for data analysis

  14. Spectrographic determination of strontium in yttrium-90 solutions

    International Nuclear Information System (INIS)

    Roca, M.; Capdevila, C.

    1970-01-01

    The copper spark method has been used for determining strontium in the concentration range 1-100 g/ml in yttrium-90 solutions containing 0,5 % or thereabouts of ammonium citrate. The influence of the citric acid as well as the ammonium citrate with regard to 2N HCL solutions has been studied: the citric acid enhances the line intensities of strontium. The employment of either barium or lanthanum as reference element compensates for this enhancement. Because of the increase in sensitivity mentioned above, the study of influence of the citric acid has been extended and several impurities usually determined in radioisotope solutions have been considered. (Author) 4 refs

  15. Rapid spectrographic method for determining microcomponents in solutions

    International Nuclear Information System (INIS)

    Karpenko, L.I.; Fadeeva, L.A.; Gordeeva, A.N.; Ermakova, N.V.

    1984-01-01

    Rapid spectrographic method foe determining microcomponents (Cd, V, Mo, Ni, rare earths and other elements) in industrial and natural solutions has been developed. The analyses were conducted in argon medium and in the air. Calibration charts for determining individual rare earths in solutions are presented. The accuracy of analysis (Sr) was detection limit was 10 -3 -10 -4 mg/ml, that for rare earths - 1.10 -2 mg/ml. The developed method enables to rapidly analyze solutions (sewages and industrialllwaters, wine products) for 20 elements including 6 rare earths, using strandard equipment

  16. 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.

  17. 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.

  18. Determination of sulphur-35 impurity in solutions of phosphorus-32

    International Nuclear Information System (INIS)

    Rodriguez Pasques, R.H.; Iglicki, F.A; Cittadini, P.E.

    1982-01-01

    A method has been developed in order to evaluate the activity of sulphur-35 impurity in solutions of phosphorus-32. The procedure is based on the precipitation on benzidine sulphate in acid solution and further purification by dissolving and reprecipitating under appropriate conditions. 35 S beta radiation is measured with and end-window gas counter. A correction for any remaining 32 P is determined by differential absorption through aluminum. (author) [es

  19. Multi-element determination of soil solution by INAA

    International Nuclear Information System (INIS)

    Qian Qinfang; Wu Shuiqing; Tian Jibing

    1992-01-01

    One of the factors influencing crop growth is the effective elemental contents, especially trace elements, under the circumstances of the same concentrations of N, P and K in soil. In order to obtain the data of effective elemental contents in soil, a novel method was introduced. In this method, soil solution was extracted by a squeezer. The concentrations of elements in soil solution were determined by INAA. Study on the compositions and the contents of elements in soil solution will provide information on making a suitable soil environment for plant growth and on rational and economical manuring

  20. 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.

  1. The determination of phosphorus in uranium minerals and resulting solutions

    International Nuclear Information System (INIS)

    Petrement Eguiluz, J. C.; Parellada Bellod, R.; Fernandez Cellini, R.

    1964-01-01

    Interferences of several elements present in Spanish uranium minerals in the phosphorus determination by the spectrophotometrical method of the molibdovanada te phosphoric acid are studied. A method is described with a previous separation of these element by a cationic resin. This method is successfully applied to the phosphorus determination in acid or alkaline lixiviation solutions of uranium minerals, as well as in the evaluates of ion exchange resins used used technically for the concentration of solutions with a low uranium content. (Author) 11 refs

  2. Determination of microamounts of uranium in waste solutions

    International Nuclear Information System (INIS)

    Birringer, K.J.; Netzer, S.; Kuhn, E.; Groll, P.

    1975-07-01

    A method for the determination of microamounts of uranium in presence of high amounts of fission and corrosion products is described. Uranium is separated by reversed-phase chromatography on a small column, packed with Voltalef micro and impregnated with TOPO. For the direct photometric determination uranium is eluted by TAM dissolved in ethanol/pyridine. The efficiency of the separation, using a suitable scrub-solution, was tested with solutions of simulated inactive fission and corrosion products. The reproducibility of the method, with 24 μg of uranium, is +- 2,5%. (orig.) [de

  3. Determining partial differential cross sections for low-energy electron photodetachment involving conical intersections using the solution of a Lippmann-Schwinger equation constructed with standard electronic structure techniques.

    Science.gov (United States)

    Han, Seungsuk; Yarkony, David R

    2011-05-07

    A method for obtaining partial differential cross sections for low energy electron photodetachment in which the electronic states of the residual molecule are strongly coupled by conical intersections is reported. The method is based on the iterative solution to a Lippmann-Schwinger equation, using a zeroth order Hamiltonian consisting of the bound nonadiabatically coupled residual molecule and a free electron. The solution to the Lippmann-Schwinger equation involves only standard electronic structure techniques and a standard three-dimensional free particle Green's function quadrature for which fast techniques exist. The transition dipole moment for electron photodetachment, is a sum of matrix elements each involving one nonorthogonal orbital obtained from the solution to the Lippmann-Schwinger equation. An expression for the electron photodetachment transition dipole matrix element in terms of Dyson orbitals, which does not make the usual orthogonality assumptions, is derived.

  4. NMR determination of chemically related metals in solution as a new method of inorganic analysis

    International Nuclear Information System (INIS)

    Fedorov, L.A.

    1989-01-01

    An NMR spectroscopic method for the determination of chemically related metals in solution is suggested. The metals are determined in complexes with specially selected polydentate ligands. Structural requirements to ligands, analytical properties and general limits of the application of the method are discussed. (orig.)

  5. Determination of chemical solute transport parameters effecting radiostrontium interbed sediments

    International Nuclear Information System (INIS)

    Hemming, C.; Bunde, R.L.; Rosentreter, J.J.

    1993-01-01

    The extent to which radionuclides migrate in an aquifer system is a function of various physical, chemical, and biological processes. A measure of this migration rate is of primary concern when locating suitable storage sites for such species. Parameters including water-rock interactions, infiltration rates, chemical phase modification, and biochemical reactions all affect solute transport. While these different types of chemical reactions can influence solute transport in subsurface waters, distribution coefficients (Kd) can be send to effectively summarize the net chemical factors which dictate transport efficiency. This coefficient describes the partitioning of the solute between the solution and solid phase. Methodology used in determining and interpreting the distribution coefficient for radiostrontium in well characterized sediments will be presented

  6. Determination of the activity of a molecular solute in saturated solution

    International Nuclear Information System (INIS)

    Nordstroem, Fredrik L.; Rasmuson, Ake C.

    2008-01-01

    Prediction of the solubility of a solid molecular compound in a solvent, as well as, estimation of the solution activity coefficient from experimental solubility data both require estimation of the activity of the solute in the saturated solution. The activity of the solute in the saturated solution is often defined using the pure melt at the same temperature as the thermodynamic reference. In chemical engineering literature also the activity of the solid is usually defined on the same reference state. However, far below the melting temperature, the properties of this reference state cannot be determined experimentally, and different simplifications and approximations are normally adopted. In the present work, a novel method is presented to determine the activity of the solute in the saturated solution (=ideal solubility) and the heat capacity difference between the pure supercooled melt and solid. The approach is based on rigorous thermodynamics, using standard experimental thermodynamic data at the melting temperature of the pure compound and solubility measurements in different solvents at various temperatures. The method is illustrated using data for ortho-, meta-, and para-hydroxybenzoic acid, salicylamide and paracetamol. The results show that complete neglect of the heat capacity terms may lead to estimations of the activity that are incorrect by a factor of 12. Other commonly used simplifications may lead to estimations that are only one-third of the correct value

  7. Determination of the activity of a molecular solute in saturated solution

    Energy Technology Data Exchange (ETDEWEB)

    Nordstroem, Fredrik L. [Department of Chemical Engineering and Technology, Royal Institute of Technology, 100 44 Stockholm (Sweden); Rasmuson, Ake C. [Department of Chemical Engineering and Technology, Royal Institute of Technology, 100 44 Stockholm (Sweden)], E-mail: rasmuson@ket.kth.se

    2008-12-15

    Prediction of the solubility of a solid molecular compound in a solvent, as well as, estimation of the solution activity coefficient from experimental solubility data both require estimation of the activity of the solute in the saturated solution. The activity of the solute in the saturated solution is often defined using the pure melt at the same temperature as the thermodynamic reference. In chemical engineering literature also the activity of the solid is usually defined on the same reference state. However, far below the melting temperature, the properties of this reference state cannot be determined experimentally, and different simplifications and approximations are normally adopted. In the present work, a novel method is presented to determine the activity of the solute in the saturated solution (=ideal solubility) and the heat capacity difference between the pure supercooled melt and solid. The approach is based on rigorous thermodynamics, using standard experimental thermodynamic data at the melting temperature of the pure compound and solubility measurements in different solvents at various temperatures. The method is illustrated using data for ortho-, meta-, and para-hydroxybenzoic acid, salicylamide and paracetamol. The results show that complete neglect of the heat capacity terms may lead to estimations of the activity that are incorrect by a factor of 12. Other commonly used simplifications may lead to estimations that are only one-third of the correct value.

  8. Plutonium determination in solution with excess hydrofluoric acid

    International Nuclear Information System (INIS)

    Krtil, J.; Kuvik, V.; Spevackova, V.

    1975-01-01

    The determination is described of plutonium in solutions in the presence of fluoride ions resulting from the hydrolysis of PuF 6 . The method is based on reduction of Pu(VI) by excess of Fe(II) and on re-titration of Fe(II) with ceric salt. The effect of fluoride ions on plutonium determination was studied. It was found that a 3 mole excess of HF with respect to Pu decreased the results of Pu determination. The interference of fluoride ions was eliminated by a two-fold evaporation of the solution to be titrated with HNO 3 to dryness or by complex formation with boric arid. The amount of 20.50 mg Pu in the presence of a 10 mole excess of fluoride ions (17 mg HF) was determined with an error of +- 0.09 mg ). (author)

  9. Determination of Ga in aqueous uranium solution by EDXRF

    International Nuclear Information System (INIS)

    Natarajan, V.; Purohit, P.J.; Goyal, Neelam; Seshagiri, T.K.; Godbole, S.V.; Manchanda, V.K.

    2009-01-01

    A method has been developed using EDXRF technique for the determination of gallium in aqueous solution using a set of solution standards in the concentration range 20-5000 μg/ml. When this method was applied to U containing solutions, the estimated values were found to be lower due to matrix effects. Hence the method was modified in order to determine gallium in the presence of uranium using lower tube current and another set of standards with U concentration at 100 mg/ml. The method was applicable for the estimation of Ga from 50 μg/ml to 5mg/ml (i.e.0.05-5% Ga in U). Three synthetic samples were analysed by the present methods in order to evaluate the method for its reliability and reproducibility. (author)

  10. Study of free acidity determinations in aqueous solution

    International Nuclear Information System (INIS)

    Kergreis, A.

    1966-04-01

    The object of this work is the study of the principal methods which can be applied to the measurement of 'free' acidity. In the first part, we define the various types of acidity which can exist in aqueous solution; then, after having studied some hydrolysis reactions, we compare the value of the neutralisation pH of the hydrated cation and that of the precipitation of the hydroxide. In the second part we have started to study the determination of the acidity of an aqueous solution. After having rapidly considered the 'total' acidity determination, we deal with the problem of the 'free' acidity titration. We have considered in particular certain methods: extrapolation of the equivalent point, colorimetric titrations with or without a complexing agent, and finally the use of ion-exchange resins with mixed aqueous and solvent solutions. (author) [fr

  11. DETERMINATION OF CHLORHEXIDINE IN SALIVA AND IN AQUEOUS-SOLUTIONS

    NARCIS (Netherlands)

    de Vries, J.; Ruben, J; Arends, J.

    1991-01-01

    A new method is presented for the determination of chlorhexidine in centrifuged saliva and in aqueous solutions by means of fluorescence spectroscopy. The method relies on complex formation between chlorhexidine and eosin. The fluorescence value of the chlorhexidine-eosin system decreases with

  12. De novo protein structure determination using sparse NMR data

    International Nuclear Information System (INIS)

    Bowers, Peter M.; Strauss, Charlie E.M.; Baker, David

    2000-01-01

    We describe a method for generating moderate to high-resolution protein structures using limited NMR data combined with the ab initio protein structure prediction method Rosetta. Peptide fragments are selected from proteins of known structure based on sequence similarity and consistency with chemical shift and NOE data. Models are built from these fragments by minimizing an energy function that favors hydrophobic burial, strand pairing, and satisfaction of NOE constraints. Models generated using this procedure with ∼1 NOE constraint per residue are in some cases closer to the corresponding X-ray structures than the published NMR solution structures. The method requires only the sparse constraints available during initial stages of NMR structure determination, and thus holds promise for increasing the speed with which protein solution structures can be determined

  13. 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.)

  14. 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

  15. Determinant formula for solutions of the Garnier system and Padé approximation

    International Nuclear Information System (INIS)

    Mano, Toshiyuki

    2012-01-01

    It is known that a class of special solutions of the Garnier system is expressed by a determinant formula in terms of a certain specialization of the Schur functions with rectangular-shape partitions. Y Yamada showed that such a determinant formula for rational solutions of Riccati type can be derived by making use of the Padé approximation. In this paper, we extend Yamada’s method. We derive a determinant formula for transcendental solutions of Riccati type by showing that the Padé approximation can be utilized in order to construct a Schlesinger transformation between isomonodromic deformations. In addition, we show that this method is effective in generic solutions of the Garnier system and derive a determinant structure of them. (paper)

  16. 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

  17. 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

  18. Determination of plutonium in pure plutonium nitrate solutions - Gravimetric method

    International Nuclear Information System (INIS)

    1987-01-01

    This International Standard specifies a precise and accurate gravimetric method for determining the concentration of plutonium in pure plutonium nitrate solutions and reference solutions, containing between 100 and 300 g of plutonium per litre, in a nitric acid medium. The weighed portion of the plutonium nitrate is treated with sulfuric acid and evaporated to dryness. The plutonium sulfate is decomposed and formed to oxide by heating in air. The oxide is ignited in air at 1200 to 1250 deg. C and weighed as stoichiometric plutonium dioxide, which is stable and non-hygroscopic

  19. 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.

  20. 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)

  1. [Determination of Chloride Salt Solution by NIR Spectroscopy].

    Science.gov (United States)

    Zhang, Bin; Chen, Jian-hong; Jiao, Ming-xing

    2015-07-01

    Determination of chloride salt solution by near infrared spectrum plays a very important role in Biomedicine. The near infrared spectrum analysis of Sodium chloride, potassium chloride, calcium chloride aqueous solution shows that the concentration change of chloride salt can affect hydrogen bond, resulting in the variation of near infrared spectrum of water. The temperature influence on NIR spectrum has been decreased by choosing reasonable wavelength range and the wavelength where the temperature effects are zero (isosbestic point). Chlorine salt prediction model was established based on partial least squares method and used for predicting the concentration of the chlorine ion. The impact on near infrared spectrum of the cation ionic radius, the number of ionic charge, the complex effect of ionic in water has also discussed in this article and the reason of every factor are analysed. Experimental results show that the temperature and concentration will affect the near-infrared spectrum of the solution, It is found that the effect of temperature plays the dominant role at low concentrations of chlorine salt; rather, the ionic dominates at high concentration. Chloride complexes are formed in aqueous solution, It has an effect on hydrogen bond of water combining with the cations in chlorine salt solution, Comparing different chloride solutions at the same concentration, the destruction effects of chloride complexes and catnions on the hydrogen bond of water increases in the sequences: CaCl2 >NaCl>KC. The modeling result shows that the determination coefficients (R2) = 99.97%, the root mean square error of cross validation (RM- SECV) = 4.51, and the residual prediction deviation (RPD) = 62.7, it meets the daily requirements of biochemical detection accuracy.

  2. 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

  3. 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.

  4. 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.

  5. Spectrographic determination of impurities in enriched uranium solutions

    International Nuclear Information System (INIS)

    Capdevila, C.; Roca, M.

    1980-01-01

    A spectrographic procedure for the determination of trace amounts of Al, B, Ba, Be, Bi, Ca, Cd, Co, Cr, Cu, Fe, K, L i , Hg, Mn, Mo, Na, Nb, Ni, P, Pb, Ru, Sb, Sn, Sr, Ti, V, Zn, and Zr in enriched uranyl nitrate solutions from the reprocessing of spent nuclear fuels is described. After removal of uranium by either TBP or TNOA solvent extraction, the aqueous phase Is analysed by the graphite spark technique. TBP is adequate for all impurities, excepting boron and phosphorus; both of these elements can sat is factory be determined by using TNOA after the addition of mannitol to avoid boron losses. (Author) 4 refs

  6. 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

  7. Determinants of Glycosaminoglycan (GAG Structure

    Directory of Open Access Journals (Sweden)

    Kristian Prydz

    2015-08-01

    Full Text Available Proteoglycans (PGs are glycosylated proteins of biological importance at cell surfaces, in the extracellular matrix, and in the circulation. PGs are produced and modified by glycosaminoglycan (GAG chains in the secretory pathway of animal cells. The most common GAG attachment site is a serine residue followed by a glycine (-ser-gly-, from which a linker tetrasaccharide extends and may continue as a heparan sulfate, a heparin, a chondroitin sulfate, or a dermatan sulfate GAG chain. Which type of GAG chain becomes attached to the linker tetrasaccharide is influenced by the structure of the protein core, modifications occurring to the linker tetrasaccharide itself, and the biochemical environment of the Golgi apparatus, where GAG polymerization and modification by sulfation and epimerization take place. The same cell type may produce different GAG chains that vary, depending on the extent of epimerization and sulfation. However, it is not known to what extent these differences are caused by compartmental segregation of protein cores en route through the secretory pathway or by differential recruitment of modifying enzymes during synthesis of different PGs. The topic of this review is how different aspects of protein structure, cellular biochemistry, and compartmentalization may influence GAG synthesis.

  8. Modelling multicomponent solute transport in structured soils

    NARCIS (Netherlands)

    Beinum, van G.W.

    2007-01-01

    The mobility of contaminants in soil is an important factor in determining their ability to spread into the wider environment. For non-volatile substances, transport within the soil is generally dominated by transport of dissolved fractions in the soil water phase, via either diffusion or

  9. Spectrophotometric determination of nitrite in simulated Purex Process solutions

    Energy Technology Data Exchange (ETDEWEB)

    Araujo, I.daC. de; Matsuda, H T; Araujo, B.F. de; Araujo, J.A. de

    1984-01-01

    A spectrophotometric method for nitrite determination in simulated Purex Process solutions is presented, utilizing the Griess reagent for the formation of the coloured azocompound with an absorption maximum at 525 nm. Molar absortivity was 36,262 and the sensitivity of the method 10/sup -6/M for nitrite. The calibration curve is linear in the range of 2 to 30..mu..g NO/sup -//sub 2//25 ml in cells of 1 cm optical path. The method can be used in the presence of uranium up to limits of an U/NO/sup -//sub 2/ ratio of 150. Test solutions were prepared to simulate composition and concentrations as obtained by irradiating standard fuel with a neutro flux of 3.2 x 10/sup 13/ n.s/sup -1/.cm/sup -2/, with a burn-up value of 33,000 Mwd/T and cooling time of two years. Nitrite determinations in these solutions were accurate within limits of 5%.

  10. 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

  11. Kinetic determination of As(III in solution

    Directory of Open Access Journals (Sweden)

    TODOR G. PECEV

    2003-10-01

    Full Text Available A new reaction is suggested and a new kinetic method is elaborated for the As(III traces determination in solution, on the basis of their catalyzing effect on komplexon III (EDTA oxidation by KMnO4 in a strong acid solution (H2SO4. Using a spectrophotometric technique, a sensitivity of 72 ng/cm3 As(III was achieved. The relative error of method varies from 5.5 to 13.9 % for As(III concentration range from 83 to 140 ng/cm3. Appropriate kinetic equations are formulated and the influence of some other ions, including the As(V, upon the reaction rate is tested.

  12. Monte Carlo determination of heteroepitaxial misfit structures

    DEFF Research Database (Denmark)

    Baker, J.; Lindgård, Per-Anker

    1996-01-01

    We use Monte Carlo simulations to determine the structure of KBr overlayers on a NaCl(001) substrate, a system with large (17%) heteroepitaxial misfit. The equilibrium relaxation structure is determined for films of 2-6 ML, for which extensive helium-atom scattering data exist for comparison...

  13. Fluorimetrich determination of uranium in mineral samples and phosphoric solutions

    International Nuclear Information System (INIS)

    Pupo Gonzales, I.; Cuevillas, J.; Estevez, J.

    1991-01-01

    In this paper an analytical technique for the determination of uranium in different cuban minerals and acid leaching liquors of phosphorites is proposed. The method used for solid samples includes their disolution and further dilution of the solution obtained. For liquid samples dilution is the only intermediate step used. A study of HNO3 concentration (pH) was made in fluorimetric measurements. The method was applied to the uranium analysis in two IAEA standard reference samples (phosphate base), in natural phosphorites and a synthetic one, in clays and phosphoric liquors. The results agree with those obtained by other methods

  14. Nucleic acid helices: I. Structure of M1 RNA from E. coli as determined bypsoralen crosslinking. II. Thermodynamics of the helix-coil transition of DNA oligonucleotides in solutions containing 3.0 M tetramethylammonium chloride

    International Nuclear Information System (INIS)

    Lipson, S.E.

    1987-01-01

    This work includes two different investigations examining nucleic acid helices. The first study discusses secondary and tertiary interactions in the RNA moiety of ribonuclease P from Escherichia coli. The second study discusses the thermodynamics of the helix-coil transition of DNA oligonucleotides in solutions containing tetramethylammonium chloride. The RNA moiety of ribonuclease P from Escherichia coli (M1 RNA) has been photoreacted with 4'-hydroxymethyl-4,5'8-trimethylpsoralen and long wave UV light (320-380 nm) in a buffer in which the M1 RNA alone acts as a true catalyst of tRNA processing. Limited specific digestion followed by two dimensional gel electrophoresis yields fragments crosslinked by HMT. The positions of the crosslinks have been determined to within ±15 nucleotides by photoreversal of the isolated crosslinked fragments and enzymatic sequencing of the resulting RNA. Further assignments of the exact locations of the crosslinks have been made on the known photoreactivity of the psoralen with different bases

  15. 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

  16. Determination of free nitric acid in uranyl nitrate solution

    International Nuclear Information System (INIS)

    Mayankutty, P.C.; Ravi, S.; Nadkarni, M.N.

    1981-01-01

    Potentiometric titration of uranyl nitrate solution with sodium hydroxide exhibits two peaks. The first peak characterises the following reaction, UO 2 (C 2 O 4 )+NaOH Na[UO 2 (C 2 O 4 )(OH)]. This reaction, indicating the partial hydrolysis of uranyl oxalate complex, appears to be complete at pH9. If the titration is carried out to this end-point pH, the total alkali consumed can be equated to the sum of uranium content and the free acidity present in the sample volume. Based on this, a method was standardised to determine the free acidity in uranyl nitrate solution. The sample, taken in a solution of potassium oxalate previously adjusted to pH9, is titrated to this pH with standard sodium hydroxide. The free acidity in the sample can be computed by subtracting the alkali reacted with uranium from the total alkali consumed. Analyses of several synthetic samples containing uranium and nitric acid in a wide range of combinations indicate that the free acidity can be accurately determined by this method, if uranium concentration in the sample is known. The results are compared to those obtained by two other widely used methods, viz., (i) titration of pH7 in the presence of neutral potassium oxalate to suppress hydrolysis and (ii) separation of hydrolyzable ions on a cationic resin and alkali titration of the free acid released. The advantages of and the precision obtained with the present method over the above two methods are discussed. (author)

  17. 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

  18. 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.

  19. 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...

  20. Exact Solutions for Internuclear Vectors and Backbone Dihedral Angles from NH Residual Dipolar Couplings in Two Media, and their Application in a Systematic Search Algorithm for Determining Protein Backbone Structure

    International Nuclear Information System (INIS)

    Wang Lincong; Donald, Bruce Randall

    2004-01-01

    We have derived a quartic equation for computing the direction of an internuclear vector from residual dipolar couplings (RDCs) measured in two aligning media, and two simple trigonometric equations for computing the backbone (φ,ψ) angles from two backbone vectors in consecutive peptide planes. These equations make it possible to compute, exactly and in constant time, the backbone (φ,ψ) angles for a residue from RDCs in two media on any single backbone vector type. Building upon these exact solutions we have designed a novel algorithm for determining a protein backbone substructure consisting of α-helices and β-sheets. Our algorithm employs a systematic search technique to refine the conformation of both α-helices and β-sheets and to determine their orientations using exclusively the angular restraints from RDCs. The algorithm computes the backbone substructure employing very sparse distance restraints between pairs of α-helices and β-sheets refined by the systematic search. The algorithm has been demonstrated on the protein human ubiquitin using only backbone NH RDCs, plus twelve hydrogen bonds and four NOE distance restraints. Further, our results show that both the global orientations and the conformations of α-helices and β-strands can be determined with high accuracy using only two RDCs per residue. The algorithm requires, as its input, backbone resonance assignments, the identification of α-helices and β-sheets as well as sparse NOE distance and hydrogen bond restraints.Abbreviations: NMR - nuclear magnetic resonance; RDC - residual dipolar coupling; NOE - nuclear Overhauser effect; SVD - singular value decomposition; DFS - depth-first search; RMSD - root mean square deviation; POF - principal order frame; PDB - protein data bank; SA - simulated annealing; MD - molecular dynamics

  1. Determination of multiple solutions of load flow equations

    Indian Academy of Sciences (India)

    This paper is concerned with the problem of finding all the real solutions (all components of the solution vector must be real values) of load flow equations. Solutions in which some of the components are complex values are of no interest as they have no physical significance as a load flow solution. This problem issignificant ...

  2. Structural determinants of students' employability: Influence of ...

    African Journals Online (AJOL)

    Structural determinants of students' employability: Influence of career ... greatest influence on students' employability, followed by decision-making skills, and ... efforts in developing app-ropriate strategies so as to engage undergraduates with ...

  3. 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

  4. Protein Structure Determination Using Chemical Shifts

    DEFF Research Database (Denmark)

    Christensen, Anders Steen

    is determined using only chemical shifts recorded and assigned through automated processes. The CARMSD to the experimental X-ray for this structure is 1.1. Å. Additionally, the method is combined with very sparse NOE-restraints and evolutionary distance restraints and tested on several protein structures >100...

  5. Nucleic acid helices: I. Structure of M1 RNA from E. coli as determined bypsoralen crosslinking. II. Thermodynamics of the helix-coil transition of DNA oligonucleotides in solutions containing 3. 0 M tetramethylammonium chloride

    Energy Technology Data Exchange (ETDEWEB)

    Lipson, S.E.

    1987-01-01

    This work includes two different investigations examining nucleic acid helices. The first study discusses secondary and tertiary interactions in the RNA moiety of ribonuclease P from Escherichia coli. The second study discusses the thermodynamics of the helix-coil transition of DNA oligonucleotides in solutions containing tetramethylammonium chloride. The RNA moiety of ribonuclease P from Escherichia coli (M1 RNA) has been photoreacted with 4{prime}-hydroxymethyl-4,5{prime}8-trimethylpsoralen and long wave UV light (320-380 nm) in a buffer in which the M1 RNA alone acts as a true catalyst of tRNA processing. Limited specific digestion followed by two dimensional gel electrophoresis yields fragments crosslinked by HMT. The positions of the crosslinks have been determined to within {plus minus}15 nucleotides by photoreversal of the isolated crosslinked fragments and enzymatic sequencing of the resulting RNA. Further assignments of the exact locations of the crosslinks have been made on the known photoreactivity of the psoralen with different bases.

  6. 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

  7. 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

  8. 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.

  9. 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.

  10. Capital Structure Determinants and Governance Structure Variety in Franchising

    NARCIS (Netherlands)

    T. Jiang (Tao)

    2009-01-01

    textabstractThis thesis investigates two questions: the determinants of capital structure in franchising and its subsequent impact on the franchise financing decisions; and the efficient governance structure choice in franchising. We posit that firms franchise in order to benefit from the reduced

  11. 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

  12. The potential for biological structure determination with pulsed neutrons

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, C.C. [CLRC Rutherford Appleton Laboratory, Chilton Didcot Oxon (United Kingdom)

    1994-12-31

    The potential of pulsed neutron diffraction in structural determination of biological materials is discussed. The problems and potential solutions in this area are outlined, with reference to both current and future sources and instrumentation. The importance of developing instrumentation on pulsed sources in emphasized, with reference to the likelihood of future expansion in this area. The possibilities and limitations of single crystal, fiber and powder diffraction in this area are assessed.

  13. The potential for biological structure determination with pulsed neutrons

    International Nuclear Information System (INIS)

    Wilson, C.C.

    1994-01-01

    The potential of pulsed neutron diffraction in structural determination of biological materials is discussed. The problems and potential solutions in this area are outlined, with reference to both current and future sources and instrumentation. The importance of developing instrumentation on pulsed sources in emphasized, with reference to the likelihood of future expansion in this area. The possibilities and limitations of single crystal, fiber and powder diffraction in this area are assessed

  14. Advances on surface structural determination by LEED

    International Nuclear Information System (INIS)

    Soares, Edmar A; De Carvalho, Vagner E; De Castilho, Caio M C

    2011-01-01

    In the last 40 years, low energy electron diffraction (LEED) has proved to be the most reliable quantitative technique for surface structural determination. In this review, recent developments related to the theory that gives support to LEED structural determination are discussed under a critical analysis of the main theoretical approximation-the muffin-tin calculation. The search methodologies aimed at identifying the best matches between theoretical and experimental intensity versus voltage curves are also considered, with the most recent procedures being reviewed in detail. (topical review)

  15. 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

  16. 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.

  17. 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.

  18. 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 ...

  19. 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.

  20. Determination of the thermodynamic state of concentrated hemoglobin solutions by means of small angle X-ray scattering

    International Nuclear Information System (INIS)

    Zinke, M.

    1979-01-01

    Exemplified by hemoglobin, the thermodynamic equilibrium properties of the dissolved macromolecular system could be determined solely from the small angle X-ray scattering of concentrated macromolecular solutions via the intermolecular structure of the dissolved macromolecules and their intermolecular potentials. From the scattering experiment on concentrated Hb solutions the concentration dependence of the following properties of the dissolved Hb system were determined: fluctuation, isothermic compressibility, internal energy, surface tension, and osmotic pressure. (author)

  1. Representing Personal Determinants in Causal Structures.

    Science.gov (United States)

    Bandura, Albert

    1984-01-01

    Responds to Staddon's critique of the author's earlier article and addresses issues raised by Staddon's (1984) alternative models of causality. The author argues that it is not the formalizability of causal processes that is the issue but whether cognitive determinants of behavior are reducible to past stimulus inputs in causal structures.…

  2. 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.

  3. 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.

  4. Capital Structure Determinants and Governance Structure Variety in Franchising

    OpenAIRE

    Jiang, Tao

    2009-01-01

    textabstractThis thesis investigates two questions: the determinants of capital structure in franchising and its subsequent impact on the franchise financing decisions; and the efficient governance structure choice in franchising. We posit that firms franchise in order to benefit from the reduced franchisees’ operational risks by limiting the debt level, such that the franchisor can bear more debt and gain tax-deduction benefits. Specific hypotheses are based on various theories like resource...

  5. 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.

  6. 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.

  7. 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...

  8. 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

  9. Methods of Uranium Determination in solutions of Tributyl Phosphate and Kerosene

    International Nuclear Information System (INIS)

    Petrement Eguiluz, J.; Palomares Delgado, F.

    1962-01-01

    A new analytical method for the determination of uranium in organic solutions of tributyl phosphate and kerosene is proposed. In this method the uranium is reextracted from the aqueous phase by reduction with cadmium in acid solution. The uranium can be determined in this solution by the usual methods. In case of very diluted solutions, a direct spectrophtometrical determination of uranium in the organic phase with dibenzoylmethane is proposed. (Author) 21 refs

  10. 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...

  11. 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.

  12. 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

  13. 21 CFR 864.9320 - Copper sulfate solution for specific gravity determinations.

    Science.gov (United States)

    2010-04-01

    ... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Copper sulfate solution for specific gravity... Establishments That Manufacture Blood and Blood Products § 864.9320 Copper sulfate solution for specific gravity determinations. (a) Identification. A copper sulfate solution for specific gravity determinations is a device...

  14. DNA nanotubes for NMR structure determination of membrane proteins.

    Science.gov (United States)

    Bellot, Gaëtan; McClintock, Mark A; Chou, James J; Shih, William M

    2013-04-01

    Finding a way to determine the structures of integral membrane proteins using solution nuclear magnetic resonance (NMR) spectroscopy has proved to be challenging. A residual-dipolar-coupling-based refinement approach can be used to resolve the structure of membrane proteins up to 40 kDa in size, but to do this you need a weak-alignment medium that is detergent-resistant and it has thus far been difficult to obtain such a medium suitable for weak alignment of membrane proteins. We describe here a protocol for robust, large-scale synthesis of detergent-resistant DNA nanotubes that can be assembled into dilute liquid crystals for application as weak-alignment media in solution NMR structure determination of membrane proteins in detergent micelles. The DNA nanotubes are heterodimers of 400-nm-long six-helix bundles, each self-assembled from a M13-based p7308 scaffold strand and >170 short oligonucleotide staple strands. Compatibility with proteins bearing considerable positive charge as well as modulation of molecular alignment, toward collection of linearly independent restraints, can be introduced by reducing the negative charge of DNA nanotubes using counter ions and small DNA-binding molecules. This detergent-resistant liquid-crystal medium offers a number of properties conducive for membrane protein alignment, including high-yield production, thermal stability, buffer compatibility and structural programmability. Production of sufficient nanotubes for four or five NMR experiments can be completed in 1 week by a single individual.

  15. 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.

  16. 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

  17. 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...

  18. Using photoelectron diffraction to determine complex molecular adsorption structures

    International Nuclear Information System (INIS)

    Woodruff, D P

    2010-01-01

    Backscattering photoelectron diffraction, particularly in the energy-scan mode, is now an established technique for determining in a quantitative fashion the local structure of adsorbates on surfaces, and has been used successfully for ∼100 adsorbate phases. The elemental and chemical-state specificity afforded by the characteristic core level photoelectron binding energies means that it has particular advantages for molecular adsorbates, as the local geometry of inequivalent atoms in the molecule can be determined in a largely independent fashion. On the other hand, polyatomic molecules present a general problem for all methods of surface structure determination in that a mismatch of intramolecular distances with interatomic distances on the substrate surface means that the atoms in the adsorbed molecule are generally in low-symmetry sites. The quantities measured experimentally then represent an incoherent sum of the properties of each structural domain that is inequivalent with respect to the substrate point group symmetry. This typically leads to greater ambiguity or precision in the structural solutions. The basic principles of the method are described and illustrated with a simple example involving molecule/substrate bonding through only one constituent atom (TiO 2 -(110)/H 2 O). This example demonstrates the importance of obtaining quantitative local structural information. Further examples illustrate both the successes and the problems of this approach when applied to somewhat more complex molecular adsorbates.

  19. Method for Non-Invasive Determination of Chemical Properties of Aqueous Solutions

    Science.gov (United States)

    Todd, Paul W. (Inventor); Jones, Alan (Inventor); Thomas, Nathan A. (Inventor)

    2016-01-01

    A method for non-invasively determining a chemical property of an aqueous solution is provided. The method provides the steps of providing a colored solute having a light absorbance spectrum and transmitting light through the colored solute at two different wavelengths. The method further provides the steps of measuring light absorbance of the colored solute at the two different transmitted light wavelengths, and comparing the light absorbance of the colored solute at the two different wavelengths to determine a chemical property of an aqueous solution.

  20. 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.

  1. 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)

  2. 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.

  3. 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

  4. 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.

  5. 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

  6. Invisible detergents for structure determination of membrane proteins by small-angle neutron scattering

    DEFF Research Database (Denmark)

    Midtgaard, Søren Roi; Darwish, Tamim A.; Pedersen, Martin Cramer

    2018-01-01

    A novel and generally applicable method for determining structures of membrane proteins in solution via small-angle neutron scattering (SANS) is presented. Common detergents for solubilizing membrane proteins were synthesized in isotope-substituted versions for utilizing the intrinsic neutron sca...... solution structure determination of membrane proteins by SANS and subsequent data analysis available to non-specialists. This article is protected by copyright. All rights reserved....

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. Direct electron crystallographic determination of zeolite zonal structures

    International Nuclear Information System (INIS)

    Dorset, Douglas L.; Gilmore, Christopher J.; Jorda, Jose Luis; Nicolopoulos, Stavros

    2007-01-01

    The prospect for improving the success of ab initio zeolite structure investigations with electron diffraction data is evaluated. First of all, the quality of intensities obtained by precession electron diffraction at small hollow cone illumination angles is evaluated for seven representative materials: ITQ-1, ITQ-7, ITQ-29, ZSM-5, ZSM-10, mordenite, and MCM-68. It is clear that, for most examples, an appreciable fraction of a secondary scattering perturbation is removed by precession at small angles. In one case, ZSM-10, it can also be argued that precession diffraction produces a dramatically improved 'kinematical' data set. There seems to no real support for application of a Lorentz correction to these data and there is no reason to expect for any of these samples that a two-beam dynamical scattering relationship between structure factor amplitude and observed intensity should be valid. Removal of secondary scattering by the precession mode appears to facilitate ab initio structure analysis. Most zeolite structures investigated could be solved by maximum entropy and likelihood phasing via error-correcting codes when precession data were used. Examples include the projected structure of mordenite that could not be determined from selected area data alone. One anomaly is the case of ZSM-5, where the best structure determination in projection is made from selected area diffraction data. In a control study, the zonal structure of SSZ-48 could be determined from selected area diffraction data by either maximum entropy and likelihood or traditional direct methods. While the maximum entropy and likelihood approach enjoys some advantages over traditional direct methods (non-dependence on predicted phase invariant sums), some effort must be made to improve the figures of merit used to identify potential structure solutions

  12. TBP determination in nitric acid solutions from solvent extraction process

    International Nuclear Information System (INIS)

    Kuada, T.A.; Carvalho, E.I. de; Araujo, I. da C.; Cohen, V.H.

    1988-07-01

    Heavy organic phases have been observed on some occasions during TBP extraction process. These products, described as red oils, were considered as the main cause for process failures, specially in evaporators and concentrators. In view of safety aspects it is necessary to control organic concentration in product and waste solutions. The proposed method involves the organic removal by chloroform as a first step, followed by purification onto a silica gel column. The results are given from analysing TBP and its degradation product (DBP) by gas chromatography. (author) [pt

  13. Determination of TBP in nitric solutions of process

    International Nuclear Information System (INIS)

    Kuada, T.A.; Carvalho, E.I. de; Araujo, I. da C. de; Cohen, V.H.

    1988-01-01

    Heavy organic phases have been observed on some occasions during TBP extraction process. These products, described as red oils, were considered as the main cause for process failures, specially in evaporators and concentrators. In view of safety aspects it is necessary to control organic concentration in product and waste solutions. The proposed method involves the organic removal by chloroform as a first step, followed by purification onto a silica gel column. The results are given from analysing TBP and its degradation product (DBP) by gas chromatography. (author) [pt

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Fundamental solution of the problem of linear programming and method of its determination

    Science.gov (United States)

    Petrunin, S. V.

    1978-01-01

    The idea of a fundamental solution to a problem in linear programming is introduced. A method of determining the fundamental solution and of applying this method to the solution of a problem in linear programming is proposed. Numerical examples are cited.

  20. 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.

  1. Determination of plutonium 241 in solutions of nuclear wastes

    International Nuclear Information System (INIS)

    Raymond, A.; Bilcot, J.B.; Poletiko, C.

    1990-09-01

    Determination of plutonium 241 in nuclear wastes is important because of long period and high energy of some daughter products. In this report are presented two quantitative analysis methods using both scintillation techniques: A complete method, in any case, by selective extraction of plutonium on an anionic resin allowing simultaneous determination of Pu 241 and the sum of other plutonium isotopes; a simplified method when alpha activity is higher than beta/gamma activity by liquid extraction with TTA. These methods are applied for analysis of 4 waste types: cement encapsulated wastes, bitumen encapsulated wastes, incineration ashes, leaching of encapsulated incineration ashes. In these 4 examples, Pu 241 activity is equal or higher than the sum of alpha plutonium isotope activity. Separation efficiency, measured from Pu 239 or with Pu 236 as tracer, is between 90 and 99% [fr

  2. Structure determination by X-ray crystallography

    CERN Document Server

    Ladd, M F C

    1977-01-01

    Crystallography may be described as the science of the structure of materi­ als, using this word in its widest sense, and its ramifications are apparent over a broad front of current scientific endeavor. It is not surprising, therefore, to find that most universities offer some aspects of crystallography in their undergraduate courses in the physical sciences. It is the principal aim of this book to present an introduction to structure determination by X-ray crystal­ lography that is appropriate mainly to both final-year undergraduate studies in crystallography, chemistry, and chemical physics, and introductory post­ graduate work in this area of crystallography. We believe that the book will be of interest in other disciplines, such as physics, metallurgy, biochemistry, and geology, where crystallography has an important part to play. In the space of one book, it is not possible either to cover all aspects of crystallography or to treat all the subject matter completely rigorously. In particular, certain ...

  3. 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.

  4. 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

  5. Wronskian and Grammian Determinant Solutions for a Variable-Coefficient Kadomtsev-Petviashvili Equation

    International Nuclear Information System (INIS)

    Yao Zhenzhi; Zhu Hongwu; Meng Xianghua; Lue Xing; Shan Wenrui; Tian Bo; Zhang Chunyi

    2008-01-01

    In this paper, we derive the bilinear form for a variable-coefficient Kadomtsev-Petviashvili-typed equation. Based on the bilinear form, we obtain the Wronskian determinant solution, which is proved to be indeed an exact solution of this equation through the Wronskian technique. In addition, we testify that this equation can be reduced to a Jacobi identity by considering its solution as a Grammian determinant by means of Pfaffian derivative formulae

  6. 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.

  7. 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.

  8. Determination of HEPES in 68Ga-labeled peptide solutions

    International Nuclear Information System (INIS)

    Revital Sasson; Dan Vaknin; Avihai Bross; Efraim Lavie

    2010-01-01

    A practical and reliable HPLC method was used for the determination of 2-[4-N-(2-hydroxyethyl)-1-piperazinyl]-N'-ethanesulfonic acid (HEPES) content in the 68 Ga-labeled [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid]-1-Nal3-octreotide (DOTANOC). Linearity of this method was observed in a concentration range of 0.01-10 mg mL -1 and the quantitative limit (signal to noise = 11) was determined as 10 μg mL -1 . The HEPES concentration in the final products of 68 Ga-DOTANOC was typically lower than the detection limit. Pure water and HEPES buffer as reaction medium were investigated using various activities of gallium-68. It was demonstrated that the presence of HEPES buffer consistently furnished very high radiochemical purity of 68 Ga-DOTANOC, which remained stable for several hours post-labeling. Evidence is provided that in addition to its role as a buffer, HEPES also functions as a radioprotectant agent. (author)

  9. Determination of Solution Accuracy of Numerical Schemes as Part of Code and Calculation Verification

    Energy Technology Data Exchange (ETDEWEB)

    Blottner, F.G.; Lopez, A.R.

    1998-10-01

    This investigation is concerned with the accuracy of numerical schemes for solving partial differential equations used in science and engineering simulation codes. Richardson extrapolation methods for steady and unsteady problems with structured meshes are presented as part of the verification procedure to determine code and calculation accuracy. The local truncation error de- termination of a numerical difference scheme is shown to be a significant component of the veri- fication procedure as it determines the consistency of the numerical scheme, the order of the numerical scheme, and the restrictions on the mesh variation with a non-uniform mesh. Genera- tion of a series of co-located, refined meshes with the appropriate variation of mesh cell size is in- vestigated and is another important component of the verification procedure. The importance of mesh refinement studies is shown to be more significant than just a procedure to determine solu- tion accuracy. It is suggested that mesh refinement techniques can be developed to determine con- sistency of numerical schemes and to determine if governing equations are well posed. The present investigation provides further insight into the conditions and procedures required to effec- tively use Richardson extrapolation with mesh refinement studies to achieve confidence that sim- ulation codes are producing accurate numerical solutions.

  10. 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

  11. 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.

  12. 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.

  13. Study of free acidity determinations in aqueous solution; Etude des dosages d'acidite libre en solution aqueuse

    Energy Technology Data Exchange (ETDEWEB)

    Kergreis, A [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1966-04-01

    The object of this work is the study of the principal methods which can be applied to the measurement of 'free' acidity. In the first part, we define the various types of acidity which can exist in aqueous solution; then, after having studied some hydrolysis reactions, we compare the value of the neutralisation pH of the hydrated cation and that of the precipitation of the hydroxide. In the second part we have started to study the determination of the acidity of an aqueous solution. After having rapidly considered the 'total' acidity determination, we deal with the problem of the 'free' acidity titration. We have considered in particular certain methods: extrapolation of the equivalent point, colorimetric titrations with or without a complexing agent, and finally the use of ion-exchange resins with mixed aqueous and solvent solutions. (author) [French] Le but de ce travail est l'etude des principales methodes de determination de l'acidite 'libre'. Dans une premiere partie nous avons defini les differentes sortes d'acidites pouvant exister en solution aqueuse, puis apres avoir etudie quelques reactions d'hydrolyse, nous avons compare la valeur de pH de neutralisation du cation hydrate et celle de precipitation de l'hydroxyde. Dans la seconde partie nous avons aborde l'etuce des dosages de l'acidite d'une solution aqueuse. Apres avoir envisage assez rapidement la determination de l'acidite 'totale', nous traitons du probleme du titrage de l'acidite 'libre'. Nous avons porte notre attention sur certaines methodes: extrapolation du point equivalent, titrimetrie colorimetrique avec ou sans complexant, et enfin utilisation des resines echangeuses d'ions en milieu aqueux et solvant mixte.

  14. 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

  15. 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.)

  16. Evaluation and comparison of two complexometric titration methods for determining of lanthanum in cloridric solutions

    International Nuclear Information System (INIS)

    Menezes, M.F.; Santos, R.L.C. dos; Goes, M.A.C. de

    1994-01-01

    The fast determination of total rare earth concentration in aqueous solutions is based on titrimetric methods using EDTA as complexing agent. This paper evaluates two among several others titrimetric methods used in the determination of lanthanum in hydrochloric acid solutions, using xylenol orange and a mixture of methyl orange and xylenol orange as indicators. The applied statistical evaluation allowed the determination of the stability, accuracy and adequacy of these methods on a given technical specification. (author). 12 refs., 03 tabs., 01 fig

  17. 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

  18. 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

  19. 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.

  20. 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

  1. 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.

  2. Determining the Amount of Copper(II) Ions in a Solution Using a Smartphone

    Science.gov (United States)

    Montangero, Marc

    2015-01-01

    When dissolving copper in nitric acid, copper(II) ions produce a blue-colored solution. It is possible to determine the concentration of copper(II) ions, focusing on the hue of the color, using a smartphone camera. A free app can be used to measure the hue of the solution, and with the help of standard copper(II) solutions, one can graph a…

  3. 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.

  4. 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)

  5. 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.

  6. 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

  7. Spectrophotometric titrations: Application to the determination of some elements in uranium solutions; Les titrages spectrophotometriques: Application a la determination de quelques elements dans les solutions d'uranium

    Energy Technology Data Exchange (ETDEWEB)

    L' Her, M [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1967-01-01

    The aim of this work is the application of spectrophotometric titrations to the analysis of uranium-containing solutions. We have been led to examine the general principles involved in these titrations, and we give a brief outline of these principles. In the first part we deal therefore with spectrophotometric titrations from a general point of view, examining their fundamental principle, their practical execution as well as the various possibilities of the method. The advantage of the titration are examined, in particular that of lending itself simultaneous determination of two species. The possibility of applying these spectrophotometric titrations to the analysis of uranium-containing solutions is the subject of the second part of this report: the dosage of a few species in uranium (VI) solutions is described. To this second part is added an experimental appendix consisting of a description of the apparatus, as well as of the operational techniques used for certain titrations, in particular those involving solutions containing uranium. (author) [French] Le but de ce travail est l'application des titrages spectrophotometriques a l'analyse des solutions uraniferes. Nous avons ete amenes a examiner les principes generaux de ces titrages, principes qu'il nous est apparu necessaire de rappeler. Dans une premiere partie nous traiterons donc d'une facon generale des titrages spectrophotometriques, en examinant leur principe fondamental, leur mise en oeuvre ainsi que les possibilites diverses de dosage. Nous examinerons aussi les avantages de la methode de titrage, en insistant notamment sur la possibilite de faire des dosages successifs. La possibilite d'application de ces titrages spectrophotometriques a l'analyse des solutions uraniferes sera le sujet de la deuxieme partie: nous y decrivons le dosage de quelques especes, dans les solutions d'uranium (VI). A cette deuxieme partie nous joindrons une annexe experimentale comportant une description de l'appareillage que

  8. Current Situation, Determinants, and Solutions to Drug Shortages in Shaanxi Province, China: A Qualitative Study.

    Science.gov (United States)

    Yang, Caijun; Wu, Lina; Cai, Wenfang; Zhu, Wenwen; Shen, Qian; Li, Zongjie; Fang, Yu

    2016-01-01

    Drug shortages were a complex global problem. The aim of this study was to analyze, characterize, and assess the drug shortages, and identify possible solutions in Shaanxi Province, western China. A qualitative methodological approach was conducted during May-June 2015 and December 2015-January 2016. Semi-structured interviews were performed to gather information from representatives of hospital pharmacists, wholesalers, pharmaceutical producers, and local health authorities. Thirty participants took part in the study. Eight traditional Chinese medicines and 87 types of biologicals and chemicals were reported to be in short supply. Most were essential medicines. Five main determinants of drug shortages were detected: too low prices, too low market demands, Good Manufacturing Practice (GMP) issues, materials issues, and approval issues for imported drugs. Five different solutions were proposed by the participants: 1) let the market decide the drug price; 2) establish an information platform; 3) establish a reserve system; 4) enhance the communication among the three parties in the supply chain; and 5) improve hospital inventory management. Western China was currently experiencing a serious drug shortage. Numerous reasons for the shortage were identified. Most drug shortages in China were currently because of "too low prices." To solve this problem, all of the stakeholders, especially the government, needed to participate in managing the drug shortages.

  9. 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.

  10. Volumetric determination of hydroxide, aluminate, and carbonate in alkaline solutions of nuclear waste

    International Nuclear Information System (INIS)

    Baumann, E.W.

    1975-06-01

    An integrated procedure was developed for determining OH - , Al(OH) 4 - , and CO 3 2- in alkaline nuclear waste. The free alkali, the hydroxide released when Al(OH) 3 is complexed with oxalate, and the precipitated BaCO 3 were determined by acidimetric titration. With a 50-μl sample, the relative standard deviations were 1 to 2 percent for nonradioactive test solutions and 2 to 5 percent for radioactive process solutions. (U.S.)

  11. Determinable solutions for one-dimensional quantum potentials: scattering, quasi-bound and bound-state problems

    International Nuclear Information System (INIS)

    Lee, Hwasung; Lee, Y J

    2007-01-01

    We derive analytic expressions of the recursive solutions to Schroedinger's equation by means of a cutoff-potential technique for one-dimensional piecewise-constant potentials. These solutions provide a method for accurately determining the transmission probabilities as well as the wavefunction in both classically accessible regions and inaccessible regions for any barrier potentials. It is also shown that the energy eigenvalues and the wavefunctions of bound states can be obtained for potential-well structures by exploiting this method. Calculational results of illustrative examples are shown in order to verify this method for treating barrier and potential-well problems

  12. Overcoming barriers to membrane protein structure determination.

    Science.gov (United States)

    Bill, Roslyn M; Henderson, Peter J F; Iwata, So; Kunji, Edmund R S; Michel, Hartmut; Neutze, Richard; Newstead, Simon; Poolman, Bert; Tate, Christopher G; Vogel, Horst

    2011-04-01

    After decades of slow progress, the pace of research on membrane protein structures is beginning to quicken thanks to various improvements in technology, including protein engineering and microfocus X-ray diffraction. Here we review these developments and, where possible, highlight generic new approaches to solving membrane protein structures based on recent technological advances. Rational approaches to overcoming the bottlenecks in the field are urgently required as membrane proteins, which typically comprise ~30% of the proteomes of organisms, are dramatically under-represented in the structural database of the Protein Data Bank.

  13. 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

  14. determination of verticality of reservoir engineering structure

    African Journals Online (AJOL)

    user

    applications is 3D survey and management of oil and gas facilities and other engineering structures. This recent .... also affect ground water contamination. 2. VERTICALITY ...... The soil, water and concrete in a Reservoir at the foundation bed ...

  15. DETERMINANTS OF FINANCIAL STRUCTURE OF GREEK COMPANIES

    Directory of Open Access Journals (Sweden)

    Gargalis PANAGIOTIS

    2016-06-01

    Full Text Available Capital structure is essential for the survival, growth and performance of a firm. There has been a growing interest worldwide in identifying the factors associated with debt leverage. This article aims to investigate the factors affecting the capital structure of companies listed on the Athens Stock Exchange (ASE. The data set used is composed of indicators reflecting the financial position and performance of 40 firms listed on the ASE in 2014. Using a regression model we estimate in what extent the financial structure of companies is affected by performance indicators and other specific factors like the field of activity or the size of the firms. The results obtained show an important influence of share of tangible assets in total assets of the company on the financial leverage, as main variable selected in order to reflect the capital structure of Greek companies.

  16. Thorium determination by X-ray Fluorescence Spectrometry in simulated thorex process solutions

    International Nuclear Information System (INIS)

    Yamaura, M.; Matsuda, H.T.

    1989-01-01

    The X-ray fluorescence method for thorium determination in aqueous and organic (TBP-n-dodecane) solutions is described. The thin film-technique for sample preparation and a suitable internal standard have been used. Some parameters as analytical line, internal standard, filter paper, paper geometry, sample volume and measurement conditions were studied. Uranium, fission products, corrosion products and thorex reagent components were studied as interfering elements in the thorium analysis, as well as the matrix effect by using the thorex process simulated solutions the method to thorium determination in irradiated thorium solutions was applied. (M.J.C.) [pt

  17. The crystal and solution structure of a putative transcriptional antiterminator from Mycobacterium tuberculosis

    DEFF Research Database (Denmark)

    Morth, J.P.; Feng, V.; Perry, L.J.

    2004-01-01

    We describe the crystal structure of Rv1626 from Mycobacterium tuberculosis at 1.48 A resolution and the corresponding solution structure determined from small angle X-ray scattering. The N-terminal domain shows structural homology to the receiver domains found in bacterial two-component systems....... regulators, so far only found in bacteria, and includes NasT, a protein from the assimilatory nitrate/nitrite reductase operon of Azetobacter vinelandii....

  18. 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

  19. Science achievement determinants: factorial structure of family ...

    African Journals Online (AJOL)

    The family plays an important role in determining the academic achievement ... parents' assistance, expectation, and encouragement in their children's mathematics ... suggested that cultural upbringing is a strong factor contributing to the.

  20. Structure determination by X-ray crystallography

    CERN Document Server

    Ladd, M F C

    1995-01-01

    X-ray crystallography provides us with the most accurate picture we can get of atomic and molecular structures in crystals. It provides a hard bedrock of structural results in chemistry and in mineralogy. In biology, where the structures are not fully crystalline, it can still provide valuable results and, indeed, the impact here has been revolutionary. It is still an immense field for young workers, and no doubt will provide yet more striking develop­ ments of a major character. It does, however, require a wide range of intellectual application, and a considerable ability in many fields. This book will provide much help. It is a very straightforward and thorough guide to every aspect of the subject. The authors are experienced both as research workers themselves and as teachers of standing, and this is shown in their clarity of exposition. There are plenty of iliustrations and worked examples to aid the student to obtain a real grasp of the subject.

  1. Structural determinants in the bulk heterojunction.

    Science.gov (United States)

    Acocella, Angela; Höfinger, Siegfried; Haunschmid, Ernst; Pop, Sergiu C; Narumi, Tetsu; Yasuoka, Kenji; Yasui, Masato; Zerbetto, Francesco

    2018-02-21

    Photovoltaics is one of the key areas in renewable energy research with remarkable progress made every year. Here we consider the case of a photoactive material and study its structural composition and the resulting consequences for the fundamental processes driving solar energy conversion. A multiscale approach is used to characterize essential molecular properties of the light-absorbing layer. A selection of bulk-representative pairs of donor/acceptor molecules is extracted from the molecular dynamics simulation of the bulk heterojunction and analyzed at increasing levels of detail. Significantly increased ground state energies together with an array of additional structural characteristics are identified that all point towards an auxiliary role of the material's structural organization in mediating charge-transfer and -separation. Mechanistic studies of the type presented here can provide important insights into fundamental principles governing solar energy conversion in next-generation photovoltaic devices.

  2. Some structural determinants of melody recall.

    Science.gov (United States)

    Boltz, M

    1991-05-01

    Sophisticated musicians were asked to recall, using musical notation, a set of unfamiliar folk tunes that varied in rhythmic structure and referents of tonality. The results showed that memory was facilitated by tonic triad members marking phrase endings, but only when their presence was highlighted by a corresponding pattern of temporal accents. Conversely, recall significantly declined when tonal information was either absent or obscured by rhythmic structure. Error analyses further revealed that the retention of overall pitch contour and information at phrase ending points varied as a function of these manipulations. The results are discussed in terms of a framework that links the acts of perceiving and remembering to a common attentional scheme.

  3. Overcoming barriers to membrane protein structure determination

    NARCIS (Netherlands)

    Bill, Roslyn M.; Henderson, Peter J. F.; Iwata, So; Kunji, Edmund R. S.; Michel, Hartmut; Neutze, Richard; Newstead, Simon; Poolman, Bert; Tate, Christopher G.; Vogel, Horst

    After decades of slow progress, the pace of research on membrane protein structures is beginning to quicken thanks to various improvements in technology, including protein engineering and microfocus X-ray diffraction. Here we review these developments and, where possible, highlight generic new

  4. Structural determination and gynecological tumor diagnosis using ...

    African Journals Online (AJOL)

    covalent bonding patterns and branched structures. Studies have shown that changes in protein glycosylation at the cell surface during tumorigenesis are closely related to the occurrence and development of some cancers, including pancreatic cancer, mammary cancer, prostatic cancer, colon cancer, and gastric cancer [1].

  5. 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

  6. Determining the structure of Carbon-60

    International Nuclear Information System (INIS)

    Wif, D.

    1994-01-01

    Carbon-60 is the most stable and best known of the carbon cage structures known collectively as the fullerenes. It is a remarkable molecule that forms a fascinating solid. Although the molecular shape of C sub 6 sub 0 is familiar - it is simply the shape of a soccer ball with 12 pentagons and 20 hexagons - the manner in which it forms a crystal structure is by no means obvious. This talk will focus on the insights which neutron scattering at ISIS has brought to our understanding of solid C sub6 sub 0. At room temperature, the structure may be regarded as forming as essentially ideal cubic-close packed molecular b ubble-raft : each molecule is reorienting so rapidly that a time-averaged picture, over as little as a nanosecond, reveals a closely spherical shell of atomic density. At 260 K, a rather unusual structural transition occurs. The molecules order but still retain cubic symmetry. Although this may not appear to be a rather dramatic change, detailed considerations show that a profound transition has occurred that bears close similarities to a solid-liquid phase transition but in two dimensions. Below 260 K, reorientation still occurs but at a dramatically reduced rate as the temperature is lowered. Indeed at around 90 K, The reorientation is so slow that thermodynamic equilibrium cannot be achieved in a reasonable timescale an orientational glass transition occurs. Although the behaviour of solid C sub 6 sub 0 undergoes dramatic changes as a function of temperature, a coherent description has evolved in which neutron scattering plays a central role. Close analogies are to be found in the study of systems as diverse as solid H sub 2 and human-rhinovirus structures. These analogies and the central role played by neutron scattering at ISIS will be emphasised in this paper. 5 figs., 10 refs. (author)

  7. Application of molecular spectroscopy to the determination of organic structures

    International Nuclear Information System (INIS)

    Leicknam, J.P.

    1976-01-01

    Some brief accounts are presented followed by a discussion about various physico-chemical techniques: Raman spectrometry, infrared spectrometry, resonance Raman spectrometry, conformational analysis and polarized Rayleigh diffusion. Applications of the Nuclear Magnetic Resonance to nucleotide structure in aqueous solution are described as well as some applications of neutron scattering to the study of organic structures [fr

  8. 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.

  9. 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

  10. DETERMINING PARAMETERS OF THE DIELECTRIC FUNCTION OF A SUBSTANCE IN AQUEOUS SOLUTION BY SELF-REFERENCED REFLECTION THZ SPECTROSCOPY

    DEFF Research Database (Denmark)

    2008-01-01

    Method and apparatus for determining dielectric function of liquid solutions and thereby concentrations of substances in aqueous solution or the volatile/non-volatile nature of the liquid by self-referenced reflection THz spectroscopy. Having the aqueous solution in any container with a window al....... The invention is particularly useful for determining alcohol (ethanol) content in aqueous solution containing other substances and particles....

  11. Vascular structure determines pulmonary blood flow distribution

    Science.gov (United States)

    Hlastala, M. P.; Glenny, R. W.

    1999-01-01

    Scientific knowledge develops through the evolution of new concepts. This process is usually driven by new methodologies that provide observations not previously available. Understanding of pulmonary blood flow determinants advanced significantly in the 1960s and is now changing rapidly again, because of increased spatial resolution of regional pulmonary blood flow measurements.

  12. 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.

  13. Potentiometric determination of uranium in simulated Purex Process solutions by acidiometry

    International Nuclear Information System (INIS)

    Cohen, V.H.; Matsuda, H.T.; Araujo, B.F. de; Araujo, J.A. de

    1983-01-01

    A potentiometric methods for sequential free acidity and uranium determination in simulated Purex Process solutions is described. An oxalate solution or a mixture of fluoride-oxalate pellets were used as complexing agent for free titration. Following this first equivalent point, uranium is determined-by indirect titration of H + liberated in the peruanate reaction. Some elements present in the standard fuel elements with a burn-up of 33.000 Mwd/t, neutron flux of 3,2 x 10 13 n.cm -2 .s -1 and cooling time of two years were considered as interfering elements in uranium analyses. As a substitute of Pu-IV, Th(NO 3 ) 4 solution was used. The method can be applied to aqueous and organic (TBP/diluent) solutions with 2% precision and 2% accuracy. (Autor) [pt

  14. Potentiometric determination of uranium in simulated Purex Process solutions by acidiometry

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, V H; Matsuda, H T; Araujo, B.F. de; Araujo, J.A. de

    1984-01-01

    A potentiometric methods for sequential free acidity and uranium determination in simulated Purex Process solutions is described. An oxalate solution or a mixture of fluoride-oxalate pellets were used as complexing agent for free titration. Following this first equivalent point, uranium is determined-by indirect titration of H/sup +/ liberated in the peruanate reaction. Some elements present in the standard fuel elements with a burn-up of 33.000 Mwd/t, neutron flux of 3,2 x 10/sup 13/n.cm/sup -2/.s/sup -1/ and cooling time of two years were considered as interfering elements in uranium analyses. As a substitute of Pu-IV, Th(NO/sub 3/)/sub 4/ solution was used. The method can be applied to aqueous and organic (TBP/diluent) solutions with 2% precision and 2% accuracy. (Autor).

  15. 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.

  16. Application of Szilard-Chalmers labelling for the determination of biomolecular association in aqueous solutions

    International Nuclear Information System (INIS)

    Rack, E.P.; Blotcky, A.J.

    1984-01-01

    A radiometric recoil 130 I/sup m/ + 130 I atom tracer technique was developed for determining iodide ion-biomolecule association in liquid and frozen aqueous solutions of slightly soluble biomolecule solutes. It was found that the iodide ion associates with 5-iodouracil and 3-iodo-L-typrosine, but exhibits no association with uracil and 3,5-diiodo-L-tyrosine. 8 references, 1 table

  17. Three-Dimensional Structure Determination of Botulinum Toxin

    National Research Council Canada - National Science Library

    Stevens, Ray

    1997-01-01

    ...) Based on the structure of the neurotoxin, understand the toxins mechanism of action. We have accomplished the first goal of determining the three-dimensional structure of the 150 kD botulinum neurotoxin serotype...

  18. Three-Dimensional Structure Determination of Botulinum Toxin

    National Research Council Canada - National Science Library

    Stevens, Ray

    1998-01-01

    ...) Based on the structure of the neurotoxin, understand the toxins mechanism of action. We have accomplished the first goal of determining the three-dimensional structure of the 150 kD botulinum neurotoxin serotype...

  19. Polarographic behaviour and determination of selenite and tellurite in simple solutions or in a binary mixture

    International Nuclear Information System (INIS)

    Hassan, A.

    1991-01-01

    The polarographic behaviour of simple solutions of selenite and tellurite in 1 M ammonium salts of formate, acetate, tartrate, oxalate, and benzoate solutions in absence and in presence of Triton X-100 as a maximum suppressor and a temperature of 25 O C has been investigated. Schemes for the mechanism of reductions occuring at the DME have been deduced. A method for analytical determination of selenite and tellurite in simple solutions as well as in a binary mixture in the presence of 4-14 . 10 -3 % Triton X-100 is reported. (author)

  20. 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.

  1. Thorium determination by x-ray fluorescence spectrometry in simulated thorex process solutions

    International Nuclear Information System (INIS)

    Yamaura, M.; Matsuda, H.T.

    1991-11-01

    The X-ray fluorescence method for thorium determination in aqueous and organic (TBP/n-dodecane) solutions is described. The thin film technique for sample preparation and a suitable internal standard had been used. The best conditions for Thorium determination had been established studying some parameters as analytical line, internal standard, filter paper, paper geometry, sample volume and measurement conditions. With the established conditions, thorium was concentration range of to 200 g Th/L and in organic solutions (2-63g Th/L) with 1,5% of precision. The accuracy of the proposed method was 3% in aqueous and organic phases. The detection limit was 1,2μg thorium for aqueous solutions and 1,4μg for organic solutions. Uranium, fission products, corrosion products and Thorex reagent components were studied as interfering elements in the thorium analysis. The matrix effect was also studied using the Thorex process simulated solutions. Finally, the method was applied to thorium determination in irradiated thorium solutions with satisfactory results. (author)

  2. The determinants of capital structure: evidence from Dutch panel data

    OpenAIRE

    Chen, Linda H.; Lensink, Robert; Sterken, Elmer

    1999-01-01

    This paper studies the determinants of capital structure choice of Dutch firms. Our main objective is to investigate whether and to what extent the main capital structure theories can explain capital structure choice of Dutch firms. A better understanding of the capital structure determinants in a rela-tively small yet open industrialized economy is essential not only for enrich-ing empirical studies in this field, but also for the purpose of cross country asset evaluation. By estimating a pa...

  3. How structure determines correlations in neuronal networks.

    Directory of Open Access Journals (Sweden)

    Volker Pernice

    2011-05-01

    Full Text Available Networks are becoming a ubiquitous metaphor for the understanding of complex biological systems, spanning the range between molecular signalling pathways, neural networks in the brain, and interacting species in a food web. In many models, we face an intricate interplay between the topology of the network and the dynamics of the system, which is generally very hard to disentangle. A dynamical feature that has been subject of intense research in various fields are correlations between the noisy activity of nodes in a network. We consider a class of systems, where discrete signals are sent along the links of the network. Such systems are of particular relevance in neuroscience, because they provide models for networks of neurons that use action potentials for communication. We study correlations in dynamic networks with arbitrary topology, assuming linear pulse coupling. With our novel approach, we are able to understand in detail how specific structural motifs affect pairwise correlations. Based on a power series decomposition of the covariance matrix, we describe the conditions under which very indirect interactions will have a pronounced effect on correlations and population dynamics. In random networks, we find that indirect interactions may lead to a broad distribution of activation levels with low average but highly variable correlations. This phenomenon is even more pronounced in networks with distance dependent connectivity. In contrast, networks with highly connected hubs or patchy connections often exhibit strong average correlations. Our results are particularly relevant in view of new experimental techniques that enable the parallel recording of spiking activity from a large number of neurons, an appropriate interpretation of which is hampered by the currently limited understanding of structure-dynamics relations in complex networks.

  4. Fluorescent silver nanoclusters for ultrasensitive determination of chromium(VI) in aqueous solution

    International Nuclear Information System (INIS)

    Zhang, Jian Rong; Zeng, Ai Lian; Luo, Hong Qun; Li, Nian Bing

    2016-01-01

    Highlights: • Fluorescent Ag nanoclusters were first applied to Cr(VI) detection. • The proposed method is simple, rapid, and environmentally friendly. • The sensor shows a wide linear range, low detection limit, and good selectivity. • The system can also be used for the indirect assay of total chromium and Cr(III). • The analyses in real water samples are satisfactory. - Abstract: In this work, a simple and sensitive Cr(VI) sensor is proposed based on fluorescent polyethyleneimine-stabilized Ag nanoclusters, which allows the determination over a wide concentration range of 0.1 nM–3.0 μM and with a detection limit as low as 0.04 nΜ and a good selectivity. The quenching mechanism was discussed in terms of the absorption and fluorescence spectra, suggesting that Cr(VI) is connected to Ag nanoclusters by hydrogen bond between the oxygen atom at the vertex of tetrahedron structure of Cr(VI) and the amino nitrogen of polyethyleneimine that surrounded Ag nanoclusters and electron transfer from Ag nanoclusters to highly electron-deficient Cr(VI) results in fluorescence quenching. Despite the failure to quench the fluorescence efficiently, Cr(III) can also be measured using the proposed Ag nanoclusters by being oxidized to Cr(VI) in alkaline solution (pH ∼9) containing H 2 O 2 . Therefore, our approach could be used to detect Cr(VI), Cr(III) and the total chromium level in aqueous solution. In addition, Cr(VI) analysis in real water samples were satisfactory, indicating this method could be practically promising for chromium measurements.

  5. 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.

  6. Determination of the uranium concentration in soil solutions by the fission track registration technique

    International Nuclear Information System (INIS)

    Fernandes, G.P.

    1980-02-01

    The fission tracks registration technique was used to determine the uranium concentration in soil solutions. The Makrofol KG, a synthetic plastic manufactured by Bayer, was used as a detector and the wet method was applied. From the calibration curves obtained, it was possible to determine uranium concentrations in soil solutions, from 90 to 320 μg U/l, with an error between 9.4% and 4.0%, respectively. The method was applied to a few soil samples from Pocos de Caldas, Minas Gerais in Brazil. The uranium concentrations in the sample and residues were also determined by other methods to compare the results obtained; only one sample showed deviation from the results obtained by the fission tracks method. And this discrepancy was explained in a reasonable way. It was shown that the fission tracks technique can be used with sucess for application in soil solutions. (Author) [pt

  7. 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

  8. 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.

  9. Determining building interior structures using compressive sensing

    Science.gov (United States)

    Lagunas, Eva; Amin, Moeness G.; Ahmad, Fauzia; Nájar, Montse

    2013-04-01

    We consider imaging of the building interior structures using compressive sensing (CS) with applications to through-the-wall imaging and urban sensing. We consider a monostatic synthetic aperture radar imaging system employing stepped frequency waveform. The proposed approach exploits prior information of building construction practices to form an appropriate sparse representation of the building interior layout. We devise a dictionary of possible wall locations, which is consistent with the fact that interior walls are typically parallel or perpendicular to the front wall. The dictionary accounts for the dominant normal angle reflections from exterior and interior walls for the monostatic imaging system. CS is applied to a reduced set of observations to recover the true positions of the walls. Additional information about interior walls can be obtained using a dictionary of possible corner reflectors, which is the response of the junction of two walls. Supporting results based on simulation and laboratory experiments are provided. It is shown that the proposed sparsifying basis outperforms the conventional through-the-wall CS model, the wavelet sparsifying basis, and the block sparse model for building interior layout detection.

  10. Language structure is partly determined by social structure.

    Directory of Open Access Journals (Sweden)

    Gary Lupyan

    Full Text Available BACKGROUND: Languages differ greatly both in their syntactic and morphological systems and in the social environments in which they exist. We challenge the view that language grammars are unrelated to social environments in which they are learned and used. METHODOLOGY/PRINCIPAL FINDINGS: We conducted a statistical analysis of >2,000 languages using a combination of demographic sources and the World Atlas of Language Structures--a database of structural language properties. We found strong relationships between linguistic factors related to morphological complexity, and demographic/socio-historical factors such as the number of language users, geographic spread, and degree of language contact. The analyses suggest that languages spoken by large groups have simpler inflectional morphology than languages spoken by smaller groups as measured on a variety of factors such as case systems and complexity of conjugations. Additionally, languages spoken by large groups are much more likely to use lexical strategies in place of inflectional morphology to encode evidentiality, negation, aspect, and possession. Our findings indicate that just as biological organisms are shaped by ecological niches, language structures appear to adapt to the environment (niche in which they are being learned and used. As adults learn a language, features that are difficult for them to acquire, are less likely to be passed on to subsequent learners. Languages used for communication in large groups that include adult learners appear to have been subjected to such selection. Conversely, the morphological complexity common to languages used in small groups increases redundancy which may facilitate language learning by infants. CONCLUSIONS/SIGNIFICANCE: We hypothesize that language structures are subjected to different evolutionary pressures in different social environments. Just as biological organisms are shaped by ecological niches, language structures appear to adapt to the

  11. Scintillation detector with anticoincidence shield for determination of the radioactive concentration of standard solutions

    International Nuclear Information System (INIS)

    Broda, R.; Radoszewski, T.

    1982-01-01

    The construction and parameters of the prototype liquid scintillation detector for disintegration rate determination of standard solutions is described. The detector is equipped with a liquid scintillation anticoincidence shield with a volume of 40 l. The instrument is placed in the building of the Radioisotope Production and Distribution Centre in the Institute of Nuclear Research at Swierk. The results of instrument background reduction are described. The counting efficiency of several beta-emitters 3 H, 63 Ni, 14 C and 90 Sr + 90 Y is given, as well as the examples of a disintegration rate determination of low radioactivity concentration of standard solutions. (author)

  12. The method of determination of micro quantities of labeled iodide in carrier free Na125 solution

    International Nuclear Information System (INIS)

    Kholbaev, A.Kh.; Shilin, E.A.

    1996-01-01

    The method of determination of microquantities of labelled iodide in Na 125 carrier-free solution was elaborated. This method permits to increase the sensitivity and radiation protection of the determination of labeled iodide. It includes oxidation of iodide by iodate in diluted sulphuric acid with molar concentration 0,03-0,04 mole/l. The extraction of I 2 is made by toluene. The coloured solution is made and optical density is measured at λ=640 nm at the 10 mm optical path .(A.A.D.)

  13. Method of solution for the determination of the velocity profiles in turbulent flow through annular tobes

    Energy Technology Data Exchange (ETDEWEB)

    Schmal, M; Russo, Q [Rio de Janeiro Univ. (Brazil). Coordenacao dos Programas de Pos-graduacao de Engenharia; Almeida, M S; Bozzo, S [Rio de Janeiro Univ. (Brazil). Instituto de Quimica

    1975-03-01

    A method of solutions is presented for the determination of the velocity profiles in turbulent flow through annular tubes, based on the Von Karman similarity theory developed by Quarmby. The parameters found by Quarmby appearing in the velocity profiles and determined experimentally by different authors were approximated by polynonial functions of variable degree, as function of the Reynolds numbers. The Runge-Kutta-Nystrom method was used in the integration of the differential equations and the systematic of solution is presented in a computer program. The calculated results were compared to the experimental date and presented a deviation of 10/sup -2/%.

  14. Microwave Determination of the Structure of Pyridine

    Energy Technology Data Exchange (ETDEWEB)

    Bak, B.; Hansen, L.; Rastrup-Andersen, J. [Chemical Laboratory of the University of Copenhagen, Copenhagen (Denmark)

    1954-12-15

    2‐, 3‐, and 4‐mono‐deutero‐pyridine have been prepared and the microwave spectra recorded. For each of the isotopic species 11—12 transitions (Q‐ and R‐branch lines) were localized, a number of which could be identified by their Stark effect. For all three species rotational constants of high precision were calculated. The material so provided in connection with known rotational constants for ordinary pyridine is insufficient for a complete determination of the ten geometrical parameters of the molecule. Seven models with a choice of C – H distances close to the correct value (1.075‐1.085 A) were considered one of which was shown to be consistent with electron‐diffraction work and current valence theory. In this model d(N – C(2)) = 1.340±0.005; d(C(2) – C(3)) = 1.390±0.005; d(C(3) – C(4)) = 1.400±0.005 A. The valence angles in the aromatic ring (starting with the C(6) – N – C(2) angle) are: 116° 42′; 124° 00′; 118° 36′; 118° 06′.

  15. 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

  16. 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

  17. 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)

  18. 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)

  19. Turbidimetric determination of polyacrylamide in aqueous solutions with the use of oxidizing agents

    International Nuclear Information System (INIS)

    Karpyuk, A.D.; Kolyada, N.S.; Pshenichnikova, E.Yu.

    1992-01-01

    Polyacrylamide is widely used in industry. For example, one of the methods for obtaining microspheres of metal oxides, particularly a mixed nuclear fuel, is based on a process involving the ammoniacal precipitation of hydroxides from aqueous solutions of metal nitrates in the presence of polyacrylamide (PAA), which promotes the formation of spheres in the initial stages of the process. Monitoring the industrial process, the course of the treatment of the production waste products, and the composition of the waste water calls for determination of the content of PAA in industrial solutions. The existing methods for determining PAA are based on its chemical properties, which are specified by the presence of amide groupings in its molecule. The use of the classical methods of analysis, which are based on the reactions of PAA with formaldehyde, sulfuric acid, etc. and the hydrolysis of PAA, do not provide reliable results, since PAA is partially or completely hydrolyzed in industrial solutions. In addition, industrial solutions contain various modifiers, including urea and urotropin, and the method of determining PAA from the amount of ammonia evolved is consequently unacceptable. Turbidimetric methods of analysis, in which the content of PAA is evaluated from the turbidity caused by the formation of suspension during hydrolysis or upon the introduction of NaClO 4 or diisotubylphenoxyethoxyethyldimethylbenzyl chloride, are known. The purpose of the present work was to develop a simple quick method for determining polymers in solutions, including solutions from the production and treatment of nuclear fuel. The following reagents were proposed for the turbidimetric determination of PAA: cerium(IV) sulfate, potassium dichromate, and potassium permanganate. 5 refs., 3 figs., 1 tab

  20. Determination of atomic cluster structure with cluster fusion algorithm

    DEFF Research Database (Denmark)

    Obolensky, Oleg I.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2005-01-01

    We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters.......We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters....

  1. Spectrophotometric determination of uranium and plutonium in nitric acid solutions at their co-presence

    International Nuclear Information System (INIS)

    Levakov, B.I.; Mishenev, V.B.; Nezgovorov, N.Yu.; Ryazanova, G.K.; Timofeev, G.A.

    1986-01-01

    The method of spectrophotometric determination of uranium (6) and plutonium (4) in nitric acid solutions is described. Uranium is determined by light absorption of the complex with arsenazo 3 in 0.05 mol/l nitric acid at λ=654 nm, plutonium - by light absorption of the complex with xylenol orange in 0.1 mol/l nitric acid at λ=540 nm. To disguise plutonium, tetravalent and certain trivalent elements DTPA is introduced into photometered solution for uranium determination. The relative root-mean square deviation of determination results does not exceed 0.03 in uranium concenration ranges 0.5-5 μg/ml, of plutonium -1-3 μg/ml

  2. NMR in a crystallography-based high-throughput protein structure-determination environment

    International Nuclear Information System (INIS)

    Wüthrich, Kurt

    2010-01-01

    As an introduction to three papers on comparisons of corresponding crystal and NMR solution structures determined by the Joint Center for Structural Genomics (JCSG), an outline is provided of the JCSG strategy for combined use of the two techniques. A special commentary addresses the potentialities of the concept of ‘reference crystal structures’, which is introduced in the following three papers. An introduction is provided to three papers which compare corresponding protein crystal and NMR solution structures determined by the Joint Center for Structural Genomics (JCSG). Special mention is made of the JCSG strategy for combined use of the two techniques, and of potential applications of the concept of ‘reference crystal structures’, which is introduced in the following three papers

  3. Raman spectrometric determination of Pu(VI) and Pu(V) in nitric acid solutions

    International Nuclear Information System (INIS)

    Gantner, E.; Freudenberger, M.; Steinert, D.; Ache, H.J.

    1987-03-01

    The determination of Pu(VI) in nitric acid solutions by spontaneous Laser Raman Spectrometry (LRS) was investigated and a calibration curve was established using U(VI) as internal standard. In addition, the concentrations of Pu(VI) and Pu(V) as a function of time were measured by this method in Pu(VI) solutions of different acidity containing H 2 O 2 as the reducing agent. In solutions which are intensely coloured by the presence of Ru(NO) complexes Pu(VI) can also be determined by LRS using a Kr + laser as excitation source. In future experiments, the study of the Pu(IV)-interaction with Ru using LRS and spectrophotometry as analytical techniques is therefore intended. (orig.) [de

  4. Structure of catalase determined by MicroED

    Science.gov (United States)

    Nannenga, Brent L; Shi, Dan; Hattne, Johan; Reyes, Francis E; Gonen, Tamir

    2014-01-01

    MicroED is a recently developed method that uses electron diffraction for structure determination from very small three-dimensional crystals of biological material. Previously we used a series of still diffraction patterns to determine the structure of lysozyme at 2.9 Å resolution with MicroED (Shi et al., 2013). Here we present the structure of bovine liver catalase determined from a single crystal at 3.2 Å resolution by MicroED. The data were collected by continuous rotation of the sample under constant exposure and were processed and refined using standard programs for X-ray crystallography. The ability of MicroED to determine the structure of bovine liver catalase, a protein that has long resisted atomic analysis by traditional electron crystallography, demonstrates the potential of this method for structure determination. DOI: http://dx.doi.org/10.7554/eLife.03600.001 PMID:25303172

  5. 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...

  6. Quantitative determination of uranium in organic solution by X-ray fluorescence

    International Nuclear Information System (INIS)

    Leyt, D.V. de; Colangelo, C.H.

    1987-01-01

    An X-ray fluorescent method for the determination of uranium in tributilphosphate-kerosene-nitriacid solution has been developed. Chemical properties of the matrix elements were studied in order to select a convenient procedure to determine samples and standards on the same way. The method avoids the destruction of the organic material and has proved to be very useful for the fast control of uranium concentration. (Author) [es

  7. Rapid determination of fluoride in uranyl nitrate solution obtained in conversion process of uranium tetrafluoride

    International Nuclear Information System (INIS)

    Levin, R.; Feldman, R.; Sahar, E.

    1976-01-01

    In uranium production the conversion of impure uranium tetrafluoride by sodium hydroxide was chosen as a current process. A rapid method for determination of fluoride in uranyl-nitrate solution was developed. The method includes precipitation of uranium as diuranate, separation by centrifugation, and subsequent determination of fluoride in supernate by titration with thorium nitrate. Fluoride can be measured over the range 0.15-2.5 gr/gr U, with accuracy of +-5%, within 15 minutes. (author)

  8. Quantitative determination of americium and curium in solutions using potassium tungstophosphate

    International Nuclear Information System (INIS)

    Chistyakov, V.M.; Baranov, A.A.; Erin, E.A.; Timoaeev, G.A.

    1990-01-01

    Two methods of americium (4) and curium (4) titration-replacement and redox ones - have been considered. According to the replacement method thorium nitrate solution was used as a titrant and the final point of titration was determined spectophotometrically. Using the method developed, on the basis of experimental data, the composition of thorium (4) complex with potassium tungstophosphate was determined. In case of the redox titration sodium nitrite was used, and the final titration point was indicated either spectrophotometrically or potentiometrically

  9. Iodometric determination of decahydrodecaborate (2-) salts in aqueous solutions and nickel plating electrolytes

    International Nuclear Information System (INIS)

    Egorova, N.V.; Svitsyn, R.A.

    1991-01-01

    A method for decahydrodecaborate (2-) anion determination in aqueous solutions and in electrolyte of nickel plating in the range of concentrations 0.002-100 mass % was described. The method is based on the interaction of the compound analyzed with iodine in the presence of acetic acid in the process of heating and subsequent titration of iodine excess by sodium thiosulfate. Relative error of the determination is 1 %

  10. 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.

  11. Determination of a closed-form solution for the multidimensional transport equation using a fractional derivative

    International Nuclear Information System (INIS)

    Zabadal, J.; Vilhena, M.T.; Segatto, C.F.; Pazos, R.P.Ruben Panta.

    2002-01-01

    In this work we construct a closed-form solution for the multidimensional transport equation rewritten in integral form which is expressed in terms of a fractional derivative of the angular flux. We determine the unknown order of the fractional derivative comparing the kernel of the integral equation with the one of the Riemann-Liouville definition of fractional derivative. We report numerical simulations

  12. Determination of a closed-form solution for the multidimensional transport equation using a fractional derivative

    Energy Technology Data Exchange (ETDEWEB)

    Zabadal, J. E-mail: jorge.zabadal@ufrgs.br; Vilhena, M.T. E-mail: vilhena@mat.ufrgs.br; Segatto, C.F. E-mail: cynthia@mat.ufrgs.br; Pazos, R.P.Ruben Panta. E-mail: rpp@mat.pucrgs.br

    2002-07-01

    In this work we construct a closed-form solution for the multidimensional transport equation rewritten in integral form which is expressed in terms of a fractional derivative of the angular flux. We determine the unknown order of the fractional derivative comparing the kernel of the integral equation with the one of the Riemann-Liouville definition of fractional derivative. We report numerical simulations.

  13. 75 FR 65525 - TRG Insurance Solutions, Beckley, WV; Notice of Revised Determination on Reconsideration

    Science.gov (United States)

    2010-10-25

    ... DEPARTMENT OF LABOR Employment and Training Administration [TA-W-74,063] TRG Insurance Solutions... petitioners requested administrative reconsideration of the Department's negative determination regarding the... workers in the group threatened with total or partial separation from employment on date of certification...

  14. Nuclear fuel technology - Determination of uranium in uranyl nitrate solutions of nuclear grade quality - Gravimetric method

    International Nuclear Information System (INIS)

    2003-01-01

    This International Standard specifies a precise and accurate gravimetric method for determining the mass fraction of uranium in uranyl nitrate solutions of nuclear grade quality containing more than 100 g/kg of uranium. Non-volatile impurities influence the accuracy of the method

  15. The determination of hydroxide and carbonate in concentrated sodium chloride solutions

    NARCIS (Netherlands)

    Roolvink, W.B.; Bos, M.

    1980-01-01

    A computer method for the determination of carbonate and hydroxide in concentrated (2.89 M) sodium chloride solutions is described. The method is based on multiparametric curve-fitting and can also be applied to salts of dibasic acids with unknown equilibrium constants. The systematic error is not

  16. Twin solution calorimeter determines heats of formation of alloys at high temperatures

    Science.gov (United States)

    Darby, J. B., Jr.; Kleb, R.; Kleppa, O. J.

    1968-01-01

    Calvert-type, twin liquid metal solution calorimeter determines the heats of formation of transition metal alloys at high temperatures. The twin differential calorimeter measures the small heat effects generated over extended periods of time, has maximum operating temperature of 1073 degrees K and an automatic data recording system.

  17. Determination of uranium (IV) in cloride solutions of enrichment columns by spectrometry with flow injection

    International Nuclear Information System (INIS)

    Bastos, M.B.R.

    1988-01-01

    The utilization of Flow Injection Analysis for the U (IV) spectrophotometric determination in chloride solutions is described. The method has been shown reproducible in the range of concentrations and conditions employed with a standard deviation of about 0,3. (C.G.C.) [pt

  18. Identification and determination of solitary wave structures in nonlinear wave propagation

    International Nuclear Information System (INIS)

    Newman, W.I.; Campbell, D.K.; Hyman, J.M.

    1991-01-01

    Nonlinear wave phenomena are characterized by the appearance of ''solitary wave coherent structures'' traveling at speeds determined by their amplitudes and morphologies. Assuming that these structures are briefly noninteracting, we propose a method for the identification of the number of independent features and their respective speeds. Using data generated from an exact two-soliton solution to the Korteweg-de-Vries equation, we test the method and discuss its strengths and limitations. 41 refs., 2 figs

  19. 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.

  20. 76 FR 71044 - Determination That TRAVATAN (Travoprost Ophthalmic Solution), 0.004%, Was Not Withdrawn From Sale...

    Science.gov (United States)

    2011-11-16

    ...] Determination That TRAVATAN (Travoprost Ophthalmic Solution), 0.004%, Was Not Withdrawn From Sale for Reasons of... Drug Administration (FDA) has determined that TRAVATAN (travoprost ophthalmic solution), 0.004%, was... approve abbreviated new drug applications (ANDAs) for travoprost ophthalmic solution, 0.004%, if all other...

  1. 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...

  2. Rapid and reliable protein structure determination via chemical shift threading.

    Science.gov (United States)

    Hafsa, Noor E; Berjanskii, Mark V; Arndt, David; Wishart, David S

    2018-01-01

    Protein structure determination using nuclear magnetic resonance (NMR) spectroscopy can be both time-consuming and labor intensive. Here we demonstrate how chemical shift threading can permit rapid, robust, and accurate protein structure determination using only chemical shift data. Threading is a relatively old bioinformatics technique that uses a combination of sequence information and predicted (or experimentally acquired) low-resolution structural data to generate high-resolution 3D protein structures. The key motivations behind using NMR chemical shifts for protein threading lie in the fact that they are easy to measure, they are available prior to 3D structure determination, and they contain vital structural information. The method we have developed uses not only sequence and chemical shift similarity but also chemical shift-derived secondary structure, shift-derived super-secondary structure, and shift-derived accessible surface area to generate a high quality protein structure regardless of the sequence similarity (or lack thereof) to a known structure already in the PDB. The method (called E-Thrifty) was found to be very fast (often chemical shift refinement, these results suggest that protein structure determination, using only NMR chemical shifts, is becoming increasingly practical and reliable. E-Thrifty is available as a web server at http://ethrifty.ca .

  3. Status of determining transuranic nuclides speciation in aqueous solution with laser spectrometry

    International Nuclear Information System (INIS)

    Wang Bo; Liu Dejun; Yao Jun; Chen Xi; Long Haoqi; Zeng Jishu; Su Xiguang; Fan Xianhua

    2007-01-01

    The knowledge about speciation of transuranic nuclides in aqueous solution is a basis for understanding the chemical and migration behavior of transuranic nuclides in aqueous solution. The speciation of transuranic nuclides with trace concentration is complicated in near neutral aqueous solutions, including change of oxidation state, complexation and colloid generation, etc. The concentrations of transuranium in near neutral aqueous solution usually below the sensitivity range of method such as conventional absorption spectroscopy. The radioactive analysis method has a very low detection limits for radionuclides, however, it wouldn' t allow the direct measurement of the transuranic species. In contrast with these methods, laser spectroscopy is an ideal method with high sensitivity, and non-contact and non-destructive for determining the speciation of transuranic nuclides. This paper summarizes the status and application of LIPAS (Laser-induced Photoacoustic Spectrometry), LIBD (Laser-induced Breakdown Detection) and TRLFS (Time-resolved Laser Fluorescence Spectrometry) to determine the speciation of transuranic nuclides with trace concentration in aqueous solutions. (authors)

  4. Solution structure of telomere binding domain of AtTRB2 derived from Arabidopsis thaliana

    International Nuclear Information System (INIS)

    Yun, Ji-Hye; Lee, Won Kyung; Kim, Heeyoun; Kim, Eunhee; Cheong, Chaejoon; Cho, Myeon Haeng; Lee, Weontae

    2014-01-01

    Highlights: • We have determined solution structure of Myb domain of AtTRB2. • The Myb domain of AtTRB2 is located in the N-terminal region. • The Myb domain of AtTRB2 binds to plant telomeric DNA without fourth helix. • Helix 2 and 3 of the Myb domain of AtTRB2 are involved in DNA recognition. • AtTRB2 is a novel protein distinguished from other known plant TBP. - Abstract: Telomere homeostasis is regulated by telomere-associated proteins, and the Myb domain is well conserved for telomere binding. AtTRB2 is a member of the SMH (Single-Myb-Histone)-like family in Arabidopsis thaliana, having an N-terminal Myb domain, which is responsible for DNA binding. The Myb domain of AtTRB2 contains three α-helices and loops for DNA binding, which is unusual given that other plant telomere-binding proteins have an additional fourth helix that is essential for DNA binding. To understand the structural role for telomeric DNA binding of AtTRB2, we determined the solution structure of the Myb domain of AtTRB2 (AtTRB2 1–64 ) using nuclear magnetic resonance (NMR) spectroscopy. In addition, the inter-molecular interaction between AtTRB2 1–64 and telomeric DNA has been characterized by the electrophoretic mobility shift assay (EMSA) and NMR titration analyses for both plant (TTTAGGG)n and human (TTAGGG)n telomere sequences. Data revealed that Trp28, Arg29, and Val47 residues located in Helix 2 and Helix 3 are crucial for DNA binding, which are well conserved among other plant telomere binding proteins. We concluded that although AtTRB2 is devoid of the additional fourth helix in the Myb-extension domain, it is able to bind to plant telomeric repeat sequences as well as human telomeric repeat sequences

  5. Solution structure of telomere binding domain of AtTRB2 derived from Arabidopsis thaliana

    Energy Technology Data Exchange (ETDEWEB)

    Yun, Ji-Hye [Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Lee, Won Kyung [Department of Systems Biology, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Kim, Heeyoun [Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of); Kim, Eunhee; Cheong, Chaejoon [Magnetic Resonance Team, Korea Basic Science Institute (KBSI), Ochang, Chungbuk 363-883 (Korea, Republic of); Cho, Myeon Haeng [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 [Department of Biochemistry, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea, Republic of)

    2014-09-26

    Highlights: • We have determined solution structure of Myb domain of AtTRB2. • The Myb domain of AtTRB2 is located in the N-terminal region. • The Myb domain of AtTRB2 binds to plant telomeric DNA without fourth helix. • Helix 2 and 3 of the Myb domain of AtTRB2 are involved in DNA recognition. • AtTRB2 is a novel protein distinguished from other known plant TBP. - Abstract: Telomere homeostasis is regulated by telomere-associated proteins, and the Myb domain is well conserved for telomere binding. AtTRB2 is a member of the SMH (Single-Myb-Histone)-like family in Arabidopsis thaliana, having an N-terminal Myb domain, which is responsible for DNA binding. The Myb domain of AtTRB2 contains three α-helices and loops for DNA binding, which is unusual given that other plant telomere-binding proteins have an additional fourth helix that is essential for DNA binding. To understand the structural role for telomeric DNA binding of AtTRB2, we determined the solution structure of the Myb domain of AtTRB2 (AtTRB2{sub 1–64}) using nuclear magnetic resonance (NMR) spectroscopy. In addition, the inter-molecular interaction between AtTRB2{sub 1–64} and telomeric DNA has been characterized by the electrophoretic mobility shift assay (EMSA) and NMR titration analyses for both plant (TTTAGGG)n and human (TTAGGG)n telomere sequences. Data revealed that Trp28, Arg29, and Val47 residues located in Helix 2 and Helix 3 are crucial for DNA binding, which are well conserved among other plant telomere binding proteins. We concluded that although AtTRB2 is devoid of the additional fourth helix in the Myb-extension domain, it is able to bind to plant telomeric repeat sequences as well as human telomeric repeat sequences.

  6. Non-Uniform Sampling and J-UNIO Automation for Efficient Protein NMR Structure Determination.

    Science.gov (United States)

    Didenko, Tatiana; Proudfoot, Andrew; Dutta, Samit Kumar; Serrano, Pedro; Wüthrich, Kurt

    2015-08-24

    High-resolution structure determination of small proteins in solution is one of the big assets of NMR spectroscopy in structural biology. Improvements in the efficiency of NMR structure determination by advances in NMR experiments and automation of data handling therefore attracts continued interest. Here, non-uniform sampling (NUS) of 3D heteronuclear-resolved [(1)H,(1)H]-NOESY data yielded two- to three-fold savings of instrument time for structure determinations of soluble proteins. With the 152-residue protein NP_372339.1 from Staphylococcus aureus and the 71-residue protein NP_346341.1 from Streptococcus pneumonia we show that high-quality structures can be obtained with NUS NMR data, which are equally well amenable to robust automated analysis as the corresponding uniformly sampled data. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. 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

  8. 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.

  9. Determination of contents of carbonate and hydrogen carbonate in solutions for alkaline leading of uranium ores

    International Nuclear Information System (INIS)

    Radil, V.

    1988-01-01

    The new analytical method is based on the determination of the molar ratio carbonate - hydrogen carbonate using the measured concentration of hydrogen ions, the determination of the dissociation constant of carbonic acid for different values of ionic strength. The concentration of hydrogen ions was measured with a Metrohm 632 pH meter with the use of a combined glass electrode. The content of total carbonate carbon was determined coulometrically and the uranium content was determined by extraction with tributyl phosphate and by spectrometry of the complex of uranyl ions with Arsenazo III. Model solutions were used for the experiments which contained a high concentration of sulfate ions, thiosulfate ions, uranium and various proportions of carbonate and hydrogen carbonate. The composition of the individual samples of the extraction solutions are tabulated. The calibration was made of the glass combined electrode at different ionic strength, the values determined of dissociation constants of carbonic acid for different ionic strength. The mathematical procedure is described for the calculation of molar concentrations of carbonate and hudrogen carbonate and the results are presented of the analysis of model solutions. (E.S.). 5 tabs., 1 fig., 5 refs

  10. Theory of space-charge polarization for determining ionic constants of electrolytic solutions

    Science.gov (United States)

    Sawada, Atsushi

    2007-06-01

    A theoretical expression of the complex dielectric constant attributed to space-charge polarization has been derived under an electric field calculated using Poisson's equation considering the effects of bound charges on ions. The frequency dependence of the complex dielectric constant of chlorobenzene solutions doped with tetrabutylammonium tetraphenylborate (TBATPB) has been analyzed using the theoretical expression, and the impact of the bound charges on the complex dielectric constant has been clarified quantitatively in comparison with a theory that does not consider the effect of the bound charges. The Stokes radius of TBA +(=TPB-) determined by the present theory shows a good agreement with that determined by conductometry in the past; hence, the present theory should be applicable to the direct determination of the mobility of ion species in an electrolytic solution without the need to measure ionic limiting equivalent conductance and transport number.

  11. Determination and preconcentration of natural and radio-cesium from aqueous solution

    International Nuclear Information System (INIS)

    Gueclue, K.; Apak, R.; Tuetem, E.; Atun, G.

    2004-01-01

    A modified atomic emission spectrometric (AES) method to determine cesium(I), based on the measurement of emission intensity at 455.5 nm with a limit of quantitation (LOQ) of 5.5 mg/l and a linear range up to 100 mg/l is reported. In order to increase the sensitivity and lower the detection limits, potential sorbents were investigated for preconcentrating Cs from natural waters. Among the various ion-exchange materials synthesized, potassium hexanitrocobaltate (PHNCo) yielded the highest capacity for 137 Cs tagged Cs + solutions as measured by gamma-spectrometry with a HPGe detector, showing the potential of a cesium preconcentration sorbent. As an alternative to AES determination, the PHNCo sorbent may be used for Cs + collection from radiocesium tagged solutions and the retained activity in the dry solid exchanger be determined by gamma-spectrometry. (author)

  12. Determination of the total nitrate content of thorium nitrate solution with a selective electrode

    International Nuclear Information System (INIS)

    Wirkner, F.M.

    1979-01-01

    The nitrate content of thorium nitrate solutions is determined with a liquid membrane nitrate selective electrode utilizing the known addition method in 0.1 M potassium fluoride medium as ionic strength adjustor. It is studied the influence of pH and the presence of chloride, sulphate, phosphate, meta-silicate, thorium, rare earths, iron, titanium, uranium and zirconium at the same concentrations as for the aqueous feed solutions in the thorium purification process. The method is tested in synthetic samples and in samples proceeding from nitric dissolutions of thorium hidroxide and thorium oxicarbonate utilized as thorium concentrates to be purified [pt

  13. Pyrene As a New Detector for Determining the Composition of Silver Nanoparticle Dispersions in Aqueous Solutions

    Science.gov (United States)

    Romanovskaya, G. I.; Kazakova, S. Yu.; Koroleva, M. V.; Zuev, B. K.

    2018-03-01

    It is proposed that the fluorescence of monomeric molecules of pyrene in solid matrices or in concentrated micellar solutions be used as a detector for determining the compositional homogeneity of silver nanoparticle (NP) dispersions in aqueous solutions synthesized in different ways. It is found that the morphology of silver NPs affects the change in the fluorescence intensity of monomeric molecules of pyrene in a certain (violet or blue) region of the pyrene optical spectrum. The observed phenomenon is attributed to the resonance of electronic transitions in the monomeric molecules of pyrene in regions with plasmon oscillations in silver nanoparticles. A new way of obtaining fluorescent silver NPs is found.

  14. Solution of problem of determining spin properties of molecules in unitary formalism of quantum chemistry

    International Nuclear Information System (INIS)

    Klimko, G.T.; Luzanov, A.V.

    1988-01-01

    An analysis has been made of the problem of calculating one- and two-particle spin densities, which are needed in calculations of spin-orbit and spin-spin coupling. The proposed solution is oriented toward the application of computational algorithms using unitary group representations; the solution consists of explicit expressions for the matrix elements of spin density operators in terms of the means of products of spin-free generators. This has eliminated a serious problem encountered previously in determining spin characteristics of molecules within the framework of unitary formalism

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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 ...

  20. NMR spectrometric assay for determining enzymatic hydrolysis of β-lactam antibiotics with bacteria in aqueous solution

    International Nuclear Information System (INIS)

    O'hara, K.; Shiomi, Y.; Kono, M.

    1984-01-01

    An application of a nuclear magnetic resonance (NMR) spectrometer for the measurement of β-lactamase activity in clinical material containing bacteria is presented. By means of proton ( 1 H)-NMR, it was easy to measure quantitatively β-lactamase activity in human bacteriuria, without performing any such pretreatment as isolation of bacteria or extraction of crude enzymes and without preparing special reagents for the detection. This is the first report on the application of 1 H-NMR analysis of structural changes for determining hydrolysis of β-lactam antibiotics with β-lactamase-producing bacteria in aqueous solution. (Auth.)

  1. 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

  2. Comparison of four methods for determining aluminum in highly radioactive solutions

    International Nuclear Information System (INIS)

    Hanson, T.J.

    1976-06-01

    Four methods for the accurate determination of aluminum in highly alkaline nuclear waste solutions were developed and the results were compared to determine the strengths and weaknesses of each. The solutions of interest contain aluminum in concentrations of 0.5 to 3.5 M and the hydroxide (OH - ) concentrations were greater than 1.0 M. The normal atomic absorption determination was highly inaccurate for these samples so citrate was used as a complexant to improve the results. A fluoride titration was carried out in an ethanol-water matrix using a fluoride ion-selective electrode. A thermometric titration proved successful in determining both the OH - and aluminum concentrations of the samples. Finally, a titrimetric method using a pH electrode to determine OH - d aluminum was checked and compared with the other methods. Samples were analyzed using all four methods and the agreement of the results was very good. For all four methods the accuracy was around 100 percent and the precision varied from approximately +-2 percent for the fluoride electrode determination to approximately +-10 percent for the atomic absorption determination. On the basis of the work performed, conclusions were drawn about the strengths and weaknesses of each method and whether or not the method was suitable for routine use in analytical laboratories

  3. 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

  4. Cryo-EM Structure Determination Using Segmented Helical Image Reconstruction.

    Science.gov (United States)

    Fromm, S A; Sachse, C

    2016-01-01

    Treating helices as single-particle-like segments followed by helical image reconstruction has become the method of choice for high-resolution structure determination of well-ordered helical viruses as well as flexible filaments. In this review, we will illustrate how the combination of latest hardware developments with optimized image processing routines have led to a series of near-atomic resolution structures of helical assemblies. Originally, the treatment of helices as a sequence of segments followed by Fourier-Bessel reconstruction revealed the potential to determine near-atomic resolution structures from helical specimens. In the meantime, real-space image processing of helices in a stack of single particles was developed and enabled the structure determination of specimens that resisted classical Fourier helical reconstruction and also facilitated high-resolution structure determination. Despite the progress in real-space analysis, the combination of Fourier and real-space processing is still commonly used to better estimate the symmetry parameters as the imposition of the correct helical symmetry is essential for high-resolution structure determination. Recent hardware advancement by the introduction of direct electron detectors has significantly enhanced the image quality and together with improved image processing procedures has made segmented helical reconstruction a very productive cryo-EM structure determination method. © 2016 Elsevier Inc. All rights reserved.

  5. Baseline configuration for GNSS attitude determination with an analytical least-squares solution

    International Nuclear Information System (INIS)

    Chang, Guobin; Wang, Qianxin; Xu, Tianhe

    2016-01-01

    The GNSS attitude determination using carrier phase measurements with 4 antennas is studied on condition that the integer ambiguities have been resolved. The solution to the nonlinear least-squares is often obtained iteratively, however an analytical solution can exist for specific baseline configurations. The main aim of this work is to design this class of configurations. Both single and double difference measurements are treated which refer to the dedicated and non-dedicated receivers respectively. More realistic error models are employed in which the correlations between different measurements are given full consideration. The desired configurations are worked out. The configurations are rotation and scale equivariant and can be applied to both the dedicated and non-dedicated receivers. For these configurations, the analytical and optimal solution for the attitude is also given together with its error variance–covariance matrix. (paper)

  6. Determination of the unfrozen water content of maximally freeze-concentrated carbohydrate solutions.

    Science.gov (United States)

    Hatley, R H; Mant, A

    1993-08-01

    The heat capacity change at T'g has been studied in freeze-concentrated carbohydrate solutions. The values obtained have been compared with those found for high concentration solutions that do not undergo freezing above Tg. The analysis has indicated that the freezing process influences the degree of stress in the glassy phase. This results in a complex power-time curve when frozen solutions are heated in a differential scanning calorimeter. The endotherm produced by the stress relaxation can cause considerable error in W'g measurement obtained by any method that relies on the integration of the power-time curve. A more reliable method for W'g determination is via the intersection of T'g with a previously prepared Tg/Wg calibration curve.

  7. Determination of triazines in hemodialysis saline solutions by adsorptive stripping voltammetry after extraction in acetonitrile

    Directory of Open Access Journals (Sweden)

    Nascimento Paulo Cícero do

    2003-01-01

    Full Text Available A method for the voltammetric determination of 2-methylthio-4,6-dialkylamino-1,3,5-triazine (triazines herbicides in hemodialysis (HD saline solutions was developed. The herbicides were detected in the saline solutions at the hanging mercury drop electrode (HMDE with high sensitivities only after extraction of the analytes in acetonitrile (ACN. The salting out effect originated by the saline environment existing in the solutions enabled the extractions. The volume ratio between the saline and ACN phases was investigated in order to find the best sensitivity to detect the triazines. The speciation amongst them (ametryn, desmetryn, prometryn and terbutryn was not possible. Recoveries between 88 and 107% were calculated in spiked samples, and detection limits of 0.03 mumol L-1 were calculated for the triazines in the saline samples using this methodology.

  8. Determination of trace amounts of uranium in a reprocessing plant by solution spectrofluorimetry

    International Nuclear Information System (INIS)

    Mauchien, P.; Cauchetier, Ph.

    1983-01-01

    To establish inventory tables accurately and satisfy safeguards requirements - and also to ensure satisfactory operation of a reprocessing plant - it is essential to determine the uranium content of numerous solutions where the uranium is present only in trace quantities. For this purpose a method is proposed which relies on the fluorescence of uranyl solutions exposed to ultra-violet radiation. After a brief theoretical summary, the parameters which influence the measurements most strongly are enumerated: medium, temperature, nature of the matrix, and choice of wavelength of the incident radiation. It is then apparent that the measurement must be performed by internal calibration (using the proportional addition method) and that it is useful to obtain a fluorescence spectrum which enables us to verify the presence of uranium. The applications of this method at the La Hague plant are described, where it has been used since October 1981 by shift teams, notably to check the following points: the attack acid (before receiving the fuel), the foot of the first-cycle column, the carbonated solvent washing solution and the solutions of the effluent treatment unit. It is in fact used throughout the plant, even for checking uranium in PuO 2 oxide. The method makes it possible to avoid organic reagents such as pyridine and, in many cases, cumbersome effluent-generating separations. Determinations are possible - to give one example - by simple dilution in the fission-product concentrates and in plutonium solutions where the Pu/U ratio is as great as 1000/1. In pure solutions the detection limit with the equipment used at present is a few μg per litre in the measuring tank. In general, the accuracy is a few per cent. (author)

  9. Extraction-spectrophotometric determination of purine alkaloids in water solutions using aliphatic alcohols

    Directory of Open Access Journals (Sweden)

    Y. I. Korenman

    2012-01-01

    Full Text Available For extraction of caffeine, theobromin and theophylline from water solutions are applied aliphatic alcohols С3 – С9. Water concentrates analyzed method UF- spectrophotometry. Factors of distribution and extraction degree are calculated. Influence of length of a hydrocarbonic radical in a solvent and nature olecule salting-out agent on interphase distribution of alkaloids is studied. Dependence of quantitative characteristics extraction from number active groups in structure alkaloids is established.

  10. 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)

  11. A new method for determining the bioavailability of radionuclides in the soil solution

    International Nuclear Information System (INIS)

    Jouve, A.; Lejeune, M.; Rey, J.

    1999-01-01

    A new method for determining the pool of radionuclides in the soil solution, available for root uptake, has been compared to existing methods. The new method is based on extracting the soil solution at a soil moisture below saturation. It uses the soaking capacity of a polyacrylamide resin deposited on a cellulose acetate membrane laid on the soil surface. The new method exhibited the best reproductibility amongst the methods tested. It allowed us to extract more 134 Cs and a similar amount of 85 Sr relative to the other methods. The correlation between the observed ratio of radionuclide concentrations in soil and plants and the radionuclide concentration of the soil solution using the new method was better than using the existing methods. Using the measurement of 134 Cs and natural potassium in the soil solution by the new method, based on a multiple regression equation involving an exponential form, the uptake of 134 Cs by bean and wheat was predicted with a 0.9 determination coefficient. As far as the uptake of 85 Sr is considered, this method was not very successful since the equation with a linear form involved a large number of parameters. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

  12. Potentiometric determination of the 'formal' hydrolysis ratio of aluminium species in aqueous solutions

    International Nuclear Information System (INIS)

    Fournier, Agathe C.; Shafran, Kirill L.; Perry, Carole C.

    2008-01-01

    The 'formal' hydrolysis ratio (h = C(OH - ) added /C(Al) total ) of hydrolysed aluminium-ions is an important parameter required for the exhaustive and quantitative speciation-fractionation of aluminium in aqueous solutions. This paper describes a potentiometric method for determination of the formal hydrolysis ratio based on an automated alkaline titration procedure. The method uses the point of precipitation of aluminium hydroxide as a reference (h = 3.0) in order to calculate the initial formal hydrolysis ratio of hydrolysed aluminium-ion solutions. Several solutions of pure hydrolytic species including aluminium monomers (AlCl 3 ), Al 13 polynuclear cluster ([Al 13 O 4 (OH) 24 (H 2 O) 12 ] 7+ ), Al 30 polynuclear cluster ([Al 30 O 8 (OH) 56 (H 2 O) 26 ] 18+ ) and a suspension of nanoparticulate aluminium hydroxide have been used as 'reference standards' to validate the proposed potentiometric method. Other important variables in the potentiometric determination of the hydrolysis ratio have also been optimised including the concentration of aluminium and the type and strength of alkali (Trizma-base, NH 3 , NaHCO 3 , Na 2 CO 3 and KOH). The results of the potentiometric analysis have been cross-verified by quantitative 27 Al solution nuclear magnetic resonance ( 27 Al NMR) measurements. The 'formal' hydrolysis ratio of a commercial basic aluminium chloride has been measured as an example of a practical application of the developed technique

  13. 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

  14. 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.

  15. 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.

  16. 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

  17. 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...

  18. Determinants of capital structure and financial crisis impact: evidence

    OpenAIRE

    Proença, Pedro Miguel Correia

    2012-01-01

    Mestrado em contabilidade The objectives of this empirical work are to investigate the determinants of Portuguese SMEs capital structure, evaluate whether and how the impacts of those determinants affect the debt ratios and examine the effects of financial crisis and industry on Portuguese SMEs capital structure. The sample used considers the period 2007-2010, resulting in 12.857 Portugues e SMEs per year observations. R...

  19. Use of the CSD program package for structure determination from powder data

    International Nuclear Information System (INIS)

    Akselrud, L.G.; Zavalii, P.Yu.; Grin, Yu.N.; Pecharski, V.K.; Baumgartner, B.; Woelfel, E.

    1993-01-01

    Although Rietveld's method of full profile structure refinement of powder data is a much-used tool today, ab initio structure solution from powder data is still not a routine task. One of the reasons for this is that fully overlapped peaks usually cannot be handled by routine structure determination programs. This shortcoming is not present in the Crystal Structure Determination (CSD) package which accepts intensities from powder diagrams as well as single crystal data. In order to demonstrate the possibilities of the CSD package, powder diagrams of five substances with already known crystal structure were collected and evaluated with the CSD package. The samples were scheelite (CaWO 4 ), pentaerythritol (C(CH 2 OH) 4 ), sodium sulfite (Na 2 SO 3 ), copper sulfate pentahydrate (CuSO 4 .5H 2 O) and silver germanium phosphide (Ag 6 Ge 10 P 12 ) and showed problems typical for powder work like preferred orientation and heavy peak overlapping. For four of the samples, correct atomic positions for some atoms could be found from the automatic MULTAN solution, which were then used in subsequent least squares- and difference Fourier calculations to locate the remaining atoms. Surprisingly, the cubic Ag 6 Ge 10 P 12 posed the most problems for the structure solution although one third of the observed intensities was single-indexed and the final R-value was as low as 4%. (orig.)

  20. Bias in the absorption coefficient determination of a fluorescent dye, standard reference material 1932 fluorescein solution

    International Nuclear Information System (INIS)

    DeRose, Paul C.; Kramer, Gary W.

    2005-01-01

    The absorption coefficient of standard reference material[registered] (SRM[registered]) 1932, fluorescein in a borate buffer solution (pH=9.5) has been determined at λ=488.0, 490.0, 490.5 and 491.0 nm using the US national reference UV/visible spectrophotometer. The purity of the fluorescein was determined to be 97.6% as part of the certification of SRM 1932. The solution measured was prepared gravimetrically by diluting SRM 1932 with additional borate buffer. The value of the absorption coefficient was corrected for bias due to fluorescence that reaches the detector and for dye purity. Bias due to fluorescence was found to be on the order of -1% for both monochromatic and polychromatic (e.g., diode-array based) spectrophotometers

  1. 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.)

  2. 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...

  3. 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...

  4. Transaction cost determinants of credit governance structures of ...

    African Journals Online (AJOL)

    This paper explores transaction cost determinants of credit governance structures (CGS) of commercial banks in Tanzania. Descriptive statistics, linear regression model, binary and multinomial logistic regression models were employed for analysis. Findings revealed four modes of credit governance structures that are ...

  5. Determination of fluoride content in UO2F2 and ADUF solution by ion selective electrode

    International Nuclear Information System (INIS)

    Samanta, Papu; Kumar, Pradeep; Bagchi, A.C.

    2017-01-01

    During production of uranium metal powder, liquid solution UO 2 F 2 and ADUF containing high content of fluoride gets generated. Fluoride being corrosive in nature, fluorides concentration needs to determined. Ion selective electrode, LaF 3 (Eu) crystal, has been used. Uranium was found to interfere with fluoride analysis. Study was carried out to selectively remove uranium by solvent extraction employing D2EHPA+Cyanex 923 and TBP in dodecane. The TBP was found effective to remove uranium. (author)

  6. Borate-polyol complexes in aqueous solution: determination of enthalpies by thermometric titrimetry.

    Science.gov (United States)

    Aruga, R

    1985-06-01

    Enthalpies for the reaction of borate with 1,2-ethanediol, 1,2-propanediol, 1,2,3-propanetriol and d-mannitol have been determined by thermometric titrimetry. From these enthalpies and equilibrium constants taken from the literature, corresponding entropies have been calculated. The data refer to aqueous solutions at 25 degrees and I = 1.0M (NaNO(3)). The results indicate reasons for the differences in the stabilities of the complexes.

  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. The Determinants of Capital Structure: Some Evidence from Banks

    OpenAIRE

    Heider, Florian; Gropp, Reint

    2008-01-01

    This paper documents that standard cross-sectional determinants of firm leverage also apply to the capital structure of large banks in the United States and Europe. We find a remarkable consistency in sign, significance and economic magnitude. Like non-financial firms, banks appear to have stable capital structures at levels that are specific to each individual bank. The results suggest that capital requirements may only be of second-order importance for banks’ capital structures and confirm ...

  9. Solution structure of d-GAATTCGAATTC by 2D NMR

    International Nuclear Information System (INIS)

    Hosur, R.V.; Ravikumar, M.; Chary, K.V.R.; Sheth, A.; Govil, G.

    1986-01-01

    A new approach based on the correlated spectroscopy (COSY) in 2D NMR has been described for determination of sugar geometries in oligonucleotides. Under the usual low resolution conditions employed in COSY, the intensities of cross peaks depend on the magnitudes of coupling constants. There are five vicinal coupling constants in a deoxyribose ring which are sensitive to the sugar geometry. The presence, absence and rough comparison of relative intensities of COSY cross peaks arising from such coupling constants enable one to fix the sugar conformation to a fair degree of precision. The methodology has been applied to d-GAATTCGAATTC. It is observed that ten out of the twelve nucleotide units in this sequence exhibit a rare O1'-endo geometry. The EcoRI cleavage sites in the dodecanucleotide show an interesting variation in the conformation with the two sugars attached to the Gs acquiring a geometry between C2'-endo and C4'-endo. (Auth.)

  10. Breaking symmetry in the structure determination of (large) symmetric protein dimers

    Energy Technology Data Exchange (ETDEWEB)

    Gaponenko, Vadim; Altieri, Amanda S.; Li, Jess; Byrd, R. Andrew [National Cancer Institute, Structural Biophysics Laboratory (United States)], E-mail: rabyrd@ncifcrf.gov

    2002-10-15

    We demonstrate a novel methodology to disrupt the symmetry in the NMR spectra of homodimers. A paramagnetic probe is introduced sub-stoichiometrically to create an asymmetric system with the paramagnetic probe residing on only one monomer within the dimer. This creates sufficient magnetic anisotropy for resolution of symmetry-related overlapped resonances and, consequently, detection of pseudocontact shifts and residual dipolar couplings specific to each monomeric component. These pseudocontact shifts can be readily incorporated into existing structure refinement calculations and enable determination of monomer orientation within the dimeric protein. This methodology can be widely used for solution structure determination of symmetric dimers.

  11. Constant current coulometric method for the determination of uranium in active process solutions

    International Nuclear Information System (INIS)

    Chitnis, R.T.; Talnikar, S.G.; Paranjape, A.H.

    1980-01-01

    The determination of uranium in the range of 2.5-5 mg by constant current coulometry is described. The procedure is based on the modified version of the DAVIES - GRAY method, wherein uranium, after the reduction step, is oxidized by adding a known amount of potassium dichromate, and the excess of dichromate is determined by titration with Fe 2+ solution. Fe 2+ ions needed for the titration are generated in situ with 100% current efficiency by electrolytic reduction of Fe 3+ . The method is found to be accurate with a coefficient of variation better than 0.2%. (author)

  12. Determination of uranium in uranyl nitrate solutions of nuclear grade quality - Gravimetric method

    International Nuclear Information System (INIS)

    1990-01-01

    This international Standard specifies a precise and accurate gravimetric method for determining the uranium content in uranyl nitrate product solutions of nuclear grade quality at concentrations above 100 g/l of uranium. Non-volatile impurities influence the accuracy of the method. Uranyl nitrate is converted into uranium octoxide (U 3 O 8 ) by ignition in air to constant mass at 900 deg. C ± 10 deg. C. Calculation of the uranium content in the sample using a gravimetric conversion factor which depends on the isotopic composition of the uranium. The isotopic composition is determined by mass spectrometry

  13. Labor Market Structure and Salary Determination among Professional Basketball Players.

    Science.gov (United States)

    Wallace, Michael

    1988-01-01

    The author investigates the labor market structure and determinants of salaries for professional basketball players. An expanded version of the resource perspective is used. A three-tiered model of labor market segmentation is revealed for professional basketball players, but other variables also are important in salary determination. (Author/CH)

  14. Denotational, Causal, and Operational Determinism in Event Structures

    NARCIS (Netherlands)

    Rensink, Arend; Kirchner, H.

    1996-01-01

    Determinism of labelled transition systems and trees is a concept of theoretical and practical importance. We study its generalisation to event structures. It turns out that the result depends on what characterising property of tree determinism one sets out to generalise. We present three distinct

  15. Denotational, Causal, and Operational Determinism in Event Structures

    NARCIS (Netherlands)

    Rensink, Arend

    Determinism is a theoretically and practically important concept in labelled transition systems and trees. We study its generalisation to event structures. It turns out that the result depends on what characterising property of tree determinism one sets out to generalise. We present three distinct

  16. The determination of cyanide in hydrometallurgical process solutions and effluents by ion chromatography

    International Nuclear Information System (INIS)

    Pohlandt, C.

    1984-01-01

    Three methods are described for the determination of cyanide species in hydrometallurgical process solutions and in effluents. The determination of excess cyanide in the presence of weak metal cyanide complexes was achieved by the use of a flow-injection system with 0,05mM sodium chloride as the carrier stream. The procedure was found to be fast, precise (S(sub r)0,0142), and reasonably accurate. Free cyanide and cyanide derived from weak metal cyanide complexes were determined by ion chromatography. This method is free from interferences and precise (s(sub r)0,0112), and has a limit of determination of 10μg0l. The 'total' cyanide content of solutions was determined by ion chromatography after the strong metal cyanide complexes had been dissociated in hypophosphorous acid by ultraviolet irradiation. The procedure (of 10 minutes duration) is faster than conventional distillation methods, and is accurate and precise (S(sub r)0,027)

  17. Practical Considerations for Determination of Glass Transition Temperature of a Maximally Freeze Concentrated Solution.

    Science.gov (United States)

    Pansare, Swapnil K; Patel, Sajal Manubhai

    2016-08-01

    Glass transition temperature is a unique thermal characteristic of amorphous systems and is associated with changes in physical properties such as heat capacity, viscosity, electrical resistance, and molecular mobility. Glass transition temperature for amorphous solids is referred as (T g), whereas for maximally freeze concentrated solution, the notation is (T g'). This article is focused on the factors affecting determination of T g' for application to lyophilization process design and frozen storage stability. Also, this review provides a perspective on use of various types of solutes in protein formulation and their effect on T g'. Although various analytical techniques are used for determination of T g' based on the changes in physical properties associated with glass transition, the differential scanning calorimetry (DSC) is the most commonly used technique. In this article, an overview of DSC technique is provided along with brief discussion on the alternate analytical techniques for T g' determination. Additionally, challenges associated with T g' determination, using DSC for protein formulations, are discussed. The purpose of this review is to provide a practical industry perspective on determination of T g' for protein formulations as it relates to design and development of lyophilization process and/or for frozen storage; however, a comprehensive review of glass transition temperature (T g, T g'), in general, is outside the scope of this work.

  18. 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.

  19. 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.

  20. 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.)

  1. Integral membrane protein structure determination using pseudocontact shifts

    Energy Technology Data Exchange (ETDEWEB)

    Crick, Duncan J.; Wang, Jue X. [University of Cambridge, Department of Biochemistry (United Kingdom); Graham, Bim; Swarbrick, James D. [Monash University, Monash Institute of Pharmaceutical Sciences (Australia); Mott, Helen R.; Nietlispach, Daniel, E-mail: dn206@cam.ac.uk [University of Cambridge, Department of Biochemistry (United Kingdom)

    2015-04-15

    Obtaining enough experimental restraints can be a limiting factor in the NMR structure determination of larger proteins. This is particularly the case for large assemblies such as membrane proteins that have been solubilized in a membrane-mimicking environment. Whilst in such cases extensive deuteration strategies are regularly utilised with the aim to improve the spectral quality, these schemes often limit the number of NOEs obtainable, making complementary strategies highly beneficial for successful structure elucidation. Recently, lanthanide-induced pseudocontact shifts (PCSs) have been established as a structural tool for globular proteins. Here, we demonstrate that a PCS-based approach can be successfully applied for the structure determination of integral membrane proteins. Using the 7TM α-helical microbial receptor pSRII, we show that PCS-derived restraints from lanthanide binding tags attached to four different positions of the protein facilitate the backbone structure determination when combined with a limited set of NOEs. In contrast, the same set of NOEs fails to determine the correct 3D fold. The latter situation is frequently encountered in polytopical α-helical membrane proteins and a PCS approach is thus suitable even for this particularly challenging class of membrane proteins. The ease of measuring PCSs makes this an attractive route for structure determination of large membrane proteins in general.

  2. Structural determination of intact proteins using mass spectrometry

    Science.gov (United States)

    Kruppa, Gary [San Francisco, CA; Schoeniger, Joseph S [Oakland, CA; Young, Malin M [Livermore, CA

    2008-05-06

    The present invention relates to novel methods of determining the sequence and structure of proteins. Specifically, the present invention allows for the analysis of intact proteins within a mass spectrometer. Therefore, preparatory separations need not be performed prior to introducing a protein sample into the mass spectrometer. Also disclosed herein are new instrumental developments for enhancing the signal from the desired modified proteins, methods for producing controlled protein fragments in the mass spectrometer, eliminating complex microseparations, and protein preparatory chemical steps necessary for cross-linking based protein structure determination.Additionally, the preferred method of the present invention involves the determination of protein structures utilizing a top-down analysis of protein structures to search for covalent modifications. In the preferred method, intact proteins are ionized and fragmented within the mass spectrometer.

  3. BIRTHDAY CAKE ACTIVITY STRUCTURED ARRANGEMENT FOR HELPING CHILDREN DETERMINING QUANTITIES

    Directory of Open Access Journals (Sweden)

    Neni Mariana

    2010-07-01

    Full Text Available Few researches have been concerned about relation between children’s spatialthinking and number sense. Narrowing for this small research, we focused onone component of spatial thinking, that is structuring objects, and onecomponent of number senses, that is cardinality by determining quantities. Thisstudy focused on a design research that was conducted in Indonesia in which weinvestigated pre-school children’s (between 2 and 3.5 years old ability inmaking structured arrangement and their ability to determine the quantities bylooking at the arrangements. The result shows us that some of the children wereable to make such arrangement. However, the children found difficulties eitherto determine quantities from those arrangements or to compare some structuresto easily recognize number of objects.Keywords: structures, structured arrangement, cardinality DOI: http://dx.doi.org/10.22342/jme.1.1.790.53-70

  4. Energy group structure determination using particle swarm optimization

    International Nuclear Information System (INIS)

    Yi, Ce; Sjoden, Glenn

    2013-01-01

    Highlights: ► Particle swarm optimization is applied to determine broad group structure. ► A graph representation of the broad group structure problem is introduced. ► The approach is tested on a fuel-pin model. - Abstract: Multi-group theory is widely applied for the energy domain discretization when solving the Linear Boltzmann Equation. To reduce the computational cost, fine group cross libraries are often down-sampled into broad group cross section libraries. Cross section data collapsing generally involves two steps: Firstly, the broad group structure has to be determined; secondly, a weighting scheme is used to evaluate the broad cross section library based on the fine group cross section data and the broad group structure. A common scheme is to average the fine group cross section weighted by the fine group flux. Cross section collapsing techniques have been intensively researched. However, most studies use a pre-determined group structure, open based on experience, to divide the neutron energy spectrum into thermal, epi-thermal, fast, etc. energy range. In this paper, a swarm intelligence algorithm, particle swarm optimization (PSO), is applied to optimize the broad group structure. A graph representation of the broad group structure determination problem is introduced. And the swarm intelligence algorithm is used to solve the graph model. The effectiveness of the approach is demonstrated using a fuel-pin model

  5. 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...

  6. 78 FR 27971 - Determination That REV-EYES (Dapiprazole Hydrochloride Ophthalmic Solution), 0.5%, Was Not...

    Science.gov (United States)

    2013-05-13

    ...] Determination That REV-EYES (Dapiprazole Hydrochloride Ophthalmic Solution), 0.5%, Was Not Withdrawn From Sale... ophthalmic solution), 0.5%, was not withdrawn from sale for reasons of safety or effectiveness. This... ophthalmic solution, 0.5%, if all other legal and regulatory requirements are met. FOR FURTHER INFORMATION...

  7. Structure and dynamics of humic substances and model poly-electrolytes in solution

    International Nuclear Information System (INIS)

    Roger, G.

    2010-09-01

    In the frame of a study about the feasibility of an underground storage of radioactive wastes, we focused on the role of degraded natural organic matter in the eventual transport of radionuclides in the environment. We are more interested by the determination of electro kinetic properties of these humic substances rather than the description of speciation reaction already widely discussed in the literature. We chose to determine the size and the charge of these humic substances thanks to an original method: high precision conductometry. This technique, associated to a suited transport theory, allows to describe the mobility of charged species in solution when taking into account the pairs interactions. We have participated in the development of this transport theory and we use it in order to determine the size and the charge of humic substances and a reference polyelectrolyte in different conditions of pH and ionic strength. All these experimental results obtained by conductometry were correlated with other experimental and theoretical methods: Atomic Force Microscopy, dynamic light scattering, laser zeta-metry and Monte-Carlo simulations. The obtained results confirm the generally admitted idea that humic substances are nano-metric entities having complexing properties towards cations and that can aggregate to form supra molecular structures. The effect of the ions present in the environment (sodium, calcium, magnesium) has been investigated. Finally the complexation of europium (which is considered as a good analogue of americium 241) has also been analysed by square wave voltammetry. (author)

  8. Development of XAFS Into a Structure Determination Technique

    Science.gov (United States)

    Stern, E. A.

    After the detection of diffraction of x-rays by M. Laue in 1912, the technique was soon applied to structure determination by Bragg within a year. On the other hand, although the edge steps in X-Ray absorption were discovered even earlier by Barkla and both the near edge (XANES) and extended X-Ray fine structure (EXAFS) past the edge were detected by 1929, it still took over 40 years to realize the structure information contained in this X-Ray absorption fine structure (XAFS). To understand this delay a brief historical review of the development of the scientific ideas that transformed XAFS into the premiere technique for local structure determination is given. The development includes both advances in theoretical understanding and calculational capabilities, and in experimental facilities, especially synchrotron radiation sources. The present state of the XAFS technique and its capabilities are summarized.

  9. 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.

  10. Spectrophotometric titrations: Application to the determination of some elements in uranium solutions

    International Nuclear Information System (INIS)

    L'Her, M.

    1967-01-01

    The aim of this work is the application of spectrophotometric titrations to the analysis of uranium-containing solutions. We have been led to examine the general principles involved in these titrations, and we give a brief outline of these principles. In the first part we deal therefore with spectrophotometric titrations from a general point of view, examining their fundamental principle, their practical execution as well as the various possibilities of the method. The advantage of the titration are examined, in particular that of lending itself simultaneous determination of two species. The possibility of applying these spectrophotometric titrations to the analysis of uranium-containing solutions is the subject of the second part of this report: the dosage of a few species in uranium (VI) solutions is described. To this second part is added an experimental appendix consisting of a description of the apparatus, as well as of the operational techniques used for certain titrations, in particular those involving solutions containing uranium. (author) [fr

  11. Titrimetric determination of thiocyanate in solutions of the hafnium-zirconium separation process

    International Nuclear Information System (INIS)

    Vazquez, Cristina; Botbol, Moises; Hernandez, M.H.

    1980-01-01

    The control of the thiocyanate concentration is necessary during the process of separating hafnium from zirconium by the hexone-thiocyanate method. Said control is carried out by titrimetric determination of thiocyanate in aqueous and organic solutions containing hydrochloric acid and ammonium thiocyanate in presence or absence of zirconium and/or hafnium. The method consists in a redox volumetric analysis using a cerium (IV) salt as titrating agent, and ferroine as the final point indicator. Owing to the instability of thiocyanate in an acid medium it is necessary to know previously if the decomposition of solutions with different concentration of ammonium thiocyanate and hydrochloric acid may have an influence upon the analytic results or may even invalidate them. In order to obtain reliable results, it must be taken into account that the stability of the solutions depends on the thiocyanate concentration, the acidity and the time elapsed from the moment the sample is taken until the test is performed. The decomposition process can be slowed down by cooling the solutions. This method allows to control the plant and does not require any special equipment. (M.E.L) [es

  12. High-Resolution Nuclear Magnetic Resonance Determination of Transfer RNA Tertiary Base Pairs in Solution. 2. Species Containing a Large Variable Loop

    NARCIS (Netherlands)

    HURD, RE; ROBILLARD, GT; REID, BR

    1977-01-01

    The number of base pairs in the solution structure of several class III D3VN tRNA species from E. coli has been determined by analyzing the number of low-field (-15 to -11 ppm) proton resonances in their nuclear magnetic resonance spectra at 360 MHz. Contrary to previous reports indicating the

  13. Determination of nitric acid in highly radioactive solutions by the method of coulometric titration

    International Nuclear Information System (INIS)

    Gromov, V.S.; Kuperman, A.Ya.; Smirnov, Yu.A.

    1988-01-01

    A procedure, a cell, and an electronic block have been developed for a long-distance determination of nitric acid in highly radioactive industrial solutions by coulometric titration under hot chamber conditions. A solution of a mixture of ammonium and potassium oxalates was used for the background and anoide electrolytes. This solution prevents the hydrolysis of the metal ions and appreciably decreases the rate of accumulation of the acid in the anode chamber of the cell. Titration with 0.1-0.5 A currents is carried out with internal generation of hydroxyl ions. The cell was prepared from a radiation-resistant and transparent material, poly(methyl methacrylate). The anode and cathode chambers were separated by a cellophane membrane, reinforced by a porous glass filter. By using the electronic coulometric block working together with a pH-meter (EV-74 or I-130) and with an automatic titration block (BAT-15), the titration can be carried out automatically, and the determination results can be obtained in a digital form

  14. 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

  15. Capital Structure Determinants of Small and Medium Enterprises in Croatia

    Directory of Open Access Journals (Sweden)

    Nataša Šarlija

    2016-09-01

    Full Text Available Most of the research about capital structure is focused towards two theories: trade off theory (TOT and pecking order theory (POT. The idea is to explore which theory works better in certain conditions and identify the key determinants that affect the capital structure of the company. However, in different countries different determinants with opposite relation to the leverage are found to be significant. Besides, most of the previous researches are oriented on listed companies. The aim of this paper is to analyse the capital structure of small and medium enterprises in Croatia through the analysis of the fundamental determinants of the capital structure. The research was conducted on a data sample of 500 SMEs in Croatia in the period of 2005–2011. On the unbalanced panel data set a linear regression is applied. Influence of determinants on leverage is estimated by a static panel model with random effect and with fixed effect estimation. Four capital structure determinants are analysed: growth, size, profitability and tangible assets. The results of this research support the pecking order theory confirming that SMEs in Croatia are primarily financed frominternally generated funds that affect profitability, growth, tangible assets and enterprise size.

  16. The Three-Dimensional Solution Structure of the Src Homology Domain-2 of the Growth Factor Receptor-Bound Protein-2

    International Nuclear Information System (INIS)

    Senior, Mary M.; Frederick, Anne F.; Black, Stuart; Murgolo, Nicholas J.; Perkins, Louise M.; Wilson, Oswald; Snow, Mark E.; Wang Yusen

    1998-01-01

    A set of high-resolution three-dimensional solution structures of the Src homology region-2 (SH2) domain of the growth factor receptor-bound protein-2 was determined using heteronuclear NMR spectroscopy. The NMR data used in this study were collected on a stable monomeric protein solution that was free of protein aggregates and proteolysis. The solution structure was determined based upon a total of 1439 constraints, which included 1326 nuclear Overhauser effect distance constraints, 70 hydrogen bond constraints, and 43 dihedral angle constraints. Distance geometry-simulated annealing calculations followed by energy minimization yielded a family of 18 structures that converged to a root-mean-square deviation of 1.09 A for all backbone atoms and 0.40 A for the backbone atoms of the central β-sheet. The core structure of the SH2 domain contains an antiparallel β-sheet flanked by two parallel α-helices displaying an overall architecture that is similar to other known SH2 domain structures. This family of NMR structures is compared to the X-ray structure and to another family of NMR solution structures determined under different solution conditions

  17. Determination of uranium in aqueous solutions by HPLC post column UV/VIS detection

    International Nuclear Information System (INIS)

    Abbasi, W.A.; Street, M.

    1995-01-01

    Analysis of uranium in different nitric acid concentration solutions is interest in nuclear industry where it is present in various process and waste streams. A method for the determination of uranium(VI) in nitric acid solution in described using ion chromatography and post-column derivatization with 4-(2-pyridylazo) resorcinol (PAR). The method does not require any sample treatment for acid removal or neutralization and can be used for routine laboratory analysis. The effluent used was ammonium sulphate / sulphuric acid and PAR was present in ammonium hydroxide/acetic acid buffer. The column effluents is reacted with PAR in a reaction coil and U(VI)-PAR complex is detector at 528 nm. The lowest uranium concentration detected was 100 ppb (0.1 mg/sup -1/) and linearity of up to 8 mgl -1 concentration was verified. The standard deviation in reproducibility at uranium concentration of 0.1 mgl/sup -1/ was 0.82%. (author)

  18. Determination of Na and Al Ions in Semiconductor Cleaning Solution Using Capillary Electrophoresis

    International Nuclear Information System (INIS)

    Lee, H. P.; Lim, H. B.

    2003-01-01

    The most common process chemical used in the manufacturing process is a standard cleaning (SC) solution, a mixture of ammonia and hydrogen peroxide in deionized water. Since the purity of the SC solution used in the process has been required to the level of sub-ppb range, accurate and reliable determination of ionic contaminants becomes increasingly difficult. In order to satisfy the requirement of impurity control, inductively coupled plasma-mass spectrometer (ICP-MS), graphite furnace atomic absorption spectrometer (GFAAS), and ion chromatography (IC) are currently the most common analytical instruments used in the process. However, those instruments are not designed for on-line monitoring but rather for off-line analysis. Recently, separation and detection of various particles, such as cells and nanoparticles, with capillary electrophoresis (CE) was reported, although the application of CE has been mostly limited to organic or biological samples. Capillary electrophoresis has been emerging as an alternative to ICPAES and AAS for trace metal analysis

  19. Potentiometric determination of free nitric-acid in trilaurylamine solutions containing plutonium nitrate

    International Nuclear Information System (INIS)

    Perez, J.J.; Saey, J.C.

    1965-01-01

    A potentiometric method of determination of the free nitric acid in trilaurylamine solutions containing plutonium or thorium nitrates is described. The potentiometric titration is carried out in a mixture of benzene and 1,2-dichloro ethane with a standard solution of trilaurylamine as the titrant. When thorium nitrate is present the metal complex is not dissociated then the titration has a single end-point. In the case of plutonium nitrate the partial dissociation of the plutonium complex corresponds to a second point. The experimental error in duplicate analyses of 50 samples is about 1 per cent for free acid concentrations in the range of 0,03 to 0,1 N and plutonium concentrations between 1 to 5 g/l. (authors) [fr

  20. Determination of Gibbs energies of formation in aqueous solution using chemical engineering tools.

    Science.gov (United States)

    Toure, Oumar; Dussap, Claude-Gilles

    2016-08-01

    Standard Gibbs energies of formation are of primary importance in the field of biothermodynamics. In the absence of any directly measured values, thermodynamic calculations are required to determine the missing data. For several biochemical species, this study shows that the knowledge of the standard Gibbs energy of formation of the pure compounds (in the gaseous, solid or liquid states) enables to determine the corresponding standard Gibbs energies of formation in aqueous solutions. To do so, using chemical engineering tools (thermodynamic tables and a model enabling to predict activity coefficients, solvation Gibbs energies and pKa data), it becomes possible to determine the partial chemical potential of neutral and charged components in real metabolic conditions, even in concentrated mixtures. Copyright © 2016 Elsevier Ltd. All rights reserved.

  1. Determination of 2,4-D in aqueous solution by neutron activation analysis

    International Nuclear Information System (INIS)

    Martinez-Miranda, V.; Esteller, M.V.

    1999-01-01

    A method based on neutron activation analysis was developed for the determination of fractions of milligrams of 2,4-D (2,4-dichlorophenoxy acetic acid) in aqueous solution in laboratory tests. The indirect determination of 2,4-D was based on the quantification of chlorine, 38 Cl, produced by neutron activation. The range of application was 0.01 - 100 mg x l -1 . No loss of 38 Cl by chemical effects of the nuclear reaction was found. The advantages of the proposed method include high precision and sensitivity of determination. Results were compared with those obtained by UV-Vis spectrophotometry, where concentrations less than 1 mg x l -1 were not detected. (author)

  2. Effects of Pregnant Leach Solution Temperature on the Permeability of Gravelly Drainage Layer of Heap Leaching Structures

    Directory of Open Access Journals (Sweden)

    mehdi amini

    2013-12-01

    Full Text Available In copper heap leaching structures, the ore is leached by an acidic solution. After dissolving the ore mineral, the heap is drained off in the acidic solution using a drainage system (consisting of a network of perforated polyethylene pipes and gravelly drainage layers and is, then, transferred to the leaching plant for copper extraction where the copper is extracted and the remaining solution is dripped over the ore heap for re-leaching. In this process, the reaction between the acidic solution and copper oxide ore is exothermal and the pregnant leach solution (PLS, which is drained off the leaching heap, has a higher temperature than the dripped acidic solution. The PLS temperature variations cause some changes in the viscosity and density which affect the gravelly drainage layer's permeability. In this research, a special permeability measuring system was devised for determining the effects of the PLS temperature variations on the permeability coefficient of the gravelly drainage layer of heap leaching structures. The system, consisting of a thermal acid resistant element and a thermocouple, controls the PLS temperature, which helps measure the permeability coefficient of the gravelly drainage layer. The PLS and gravelly drainage layer of Sarcheshmeh copper mine heap leaching structure No. 1 were used in this study. The permeability coefficient of the gravelly soil was measured against the PLS and pure water at temperatures varying between 3°C to 60°C. Also, the viscosity and density of the PLS and pure water were measured at these temperatures and, using existing theoretical relations, the permeability coefficient of the gravel was computed. A comparison between the experimental and theoretical results revealed a good conformity between the two sets of results. Finally, a case (Taft heap leaching structure, Yazd, Iran was studied and its gravelly drainage layer was designed based on the results of the present research.

  3. 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.

  4. In cellulo structure determination of a novel cypovirus polyhedrin

    International Nuclear Information System (INIS)

    Axford, Danny; Ji, Xiaoyun; Stuart, David I.; Sutton, Geoff

    2014-01-01

    The crystal structure of a previously unsolved type of cypovirus polyhedrin has been determined from data collected directly from frozen live insect cells. This work demonstrates that with the use of a microfocus synchrotron beam the structure of a novel viral polyhedrin could be successfully determined from microcrystals within cells, removing the preparatory step of sample isolation and maintaining a favourable biological environment. The data obtained are of high quality, comparable to that obtained from isolated crystals, and enabled a facile structure determination. A small but significant difference is observed between the unit-cell parameters and the mosaic spread of in cellulo and isolated crystals, suggesting that even these robust crystals are adversely affected by removal from the cell

  5. Birthday Cake Activity Structured Arrangement for Helping Children Determining Quantities

    Directory of Open Access Journals (Sweden)

    Neni Mariana

    2010-07-01

    Full Text Available Few researches have been concerned about relation between children’s spatial thinking and number sense. Narrowing for this small research, we focused on one component of spatial thinking, that is structuring objects, and one component of number senses, that is cardinality by determining quantities. This study focused on a design research that was conducted in Indonesia in which we investigated pre-school children’s (between 2 and 3.5 years old ability in making structured arrangement and their ability to determine the quantities by looking at the arrangements. The result shows us that some of the children were able to make such arrangement. However, the children found difficulties either to determine quantities from those arrangements or to compare some structures to easily recognize number of objects.

  6. Nucleic acid helix structure determination from NMR proton chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Werf, Ramon M. van der; Tessari, Marco; Wijmenga, Sybren S., E-mail: S.Wijmenga@science.ru.nl [Radboud University Nijmegen, Department of Biophysical Chemistry, Institute of Molecules and Materials (Netherlands)

    2013-06-15

    We present a method for de novo derivation of the three-dimensional helix structure of nucleic acids using non-exchangeable proton chemical shifts as sole source of experimental restraints. The method is called chemical shift de novo structure derivation protocol employing singular value decomposition (CHEOPS) and uses iterative singular value decomposition to optimize the structure in helix parameter space. The correct performance of CHEOPS and its range of application are established via an extensive set of structure derivations using either simulated or experimental chemical shifts as input. The simulated input data are used to assess in a defined manner the effect of errors or limitations in the input data on the derived structures. We find that the RNA helix parameters can be determined with high accuracy. We finally demonstrate via three deposited RNA structures that experimental proton chemical shifts suffice to derive RNA helix structures with high precision and accuracy. CHEOPS provides, subject to further development, new directions for high-resolution NMR structure determination of nucleic acids.

  7. Structural and dynamic characterization of eukaryotic gene regulatory protein domains in solution

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Andrew Loyd [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

    1996-05-01

    Solution NMR was primarily used to characterize structure and dynamics in two different eukaryotic protein systems: the δ-Al-ε activation domain from c-jun and the Drosophila RNA-binding protein Sex-lethal. The second system is the Drosophila Sex-lethal (Sxl) protein, an RNA-binding protein which is the ``master switch`` in sex determination. Sxl contains two adjacent RNA-binding domains (RBDs) of the RNP consensus-type. The NMR spectrum of the second RBD (Sxl-RBD2) was assigned using multidimensional heteronuclear NMR, and an intermediate-resolution family of structures was calculated from primarily NOE distance restraints. The overall fold was determined to be similar to other RBDs: a βαβ-βαβ pattern of secondary structure, with the two helices packed against a 4-stranded anti-parallel β-sheet. In addition 15N T1, T2, and 15N/1H NOE relaxation measurements were carried out to characterize the backbone dynamics of Sxl-RBD2 in solution. RNA corresponding to the polypyrimidine tract of transformer pre-mRNA was generated and titrated into 3 different Sxl-RBD protein constructs. Combining Sxl-RBD1+2 (bht RBDs) with this RNA formed a specific, high affinity protein/RNA complex that is amenable to further NMR characterization. The backbone 1H, 13C, and 15N resonances of Sxl-RBD1+2 were assigned using a triple-resonance approach, and 15N relaxation experiments were carried out to characterize the backbone dynamics of this complex. The changes in chemical shift in Sxl-RBD1+2 upon binding RNA are observed using Sxl-RBD2 as a substitute for unbound Sxl-RBD1+2. This allowed the binding interface to be qualitatively mapped for the second domain.

  8. Two cloud-point phenomena in tetrabutylammonium perfluorooctanoate aqueous solutions: anomalous temperature-induced phase and structure transitions.

    Science.gov (United States)

    Yan, Peng; Huang, Jin; Lu, Run-Chao; Jin, Chen; Xiao, Jin-Xin; Chen, Yong-Ming

    2005-03-24

    This paper reported the phase behavior and aggregate structure of tetrabutylammonium perfluorooctanoate (TBPFO), determined by differential scanning calorimeter, electrical conductivity, static/dynamic light scattering, and rheology methods. We found that above a certain concentration the TBPFO solution showed anomalous temperature-dependent phase behavior and structure transitions. Such an ionic surfactant solution exhibits two cloud points. When the temperature was increased, the solution turned from a homogeneous-phase to a liquid-liquid two-phase system, then to another homogeneous-phase, and finally to another liquid-liquid two-phase system. In the first homogeneous-phase region, the aggregates of TBPFO were rodlike micelles and the solution was Newtonian fluid. While in the second homogeneous-phase region, the aggregates of TBPFO were large wormlike micelles, and the solution behaved as pseudoplastic fluid that also exhibited viscoelastic behavior. We thought that the first cloud point might be caused by the "bridge" effect of the tetrabutylammonium counterion between the micelles and the second one by the formation of the micellar network.

  9. Determinants of Capital Structure in Non-Financial Companies

    OpenAIRE

    Kühnhausen, Fabian; Stieber, Harald W.

    2014-01-01

    In this paper, we evaluate firm-, industry- and country-specific factors determining a firm's capital structure. The empirical validity of several capital structure theories has been ambiguous so far. We shed light on the main drivers of leverage and depict differences in industry and country characteristics. Using a short panel data set with a large cross-section, we are able to show that firm size, industry leverage, industry growth and tax shield positively affect leverage ratios, while pr...

  10. A study on determinants of capital structure in India

    Directory of Open Access Journals (Sweden)

    Anshu Handoo

    2014-09-01

    Full Text Available The paper identifies the most important determinants of capital structure of 870 listed Indian firms comprising both private sector companies and government companies for the period 2001–2010. Ten independent variables and three dependent variables have been tested using regression analysis. It has been concluded that factors such as profitability, growth, asset tangibility, size, cost of debt, tax rate, and debt serving capacity have significant impact on the leverage structure chosen by firms in the Indian context.

  11. Sulfated oligosaccharide structures, as determined by NMR techniques

    International Nuclear Information System (INIS)

    Noseda, M.D.; Duarte, M.E.R.; Tischer, C.A.; Gorin, P.A.J.; Cerezo, A.S.

    1997-01-01

    Carrageenans are sulfated polysaccharides, produced by red seaweeds (Rhodophyta), that have important biological and physico-chemical properties. Using partial autohydrolysis, we obtained sulfated oligosaccharides from a λ-carrageenan (Noseda and Cerezo, 1993). These oligosaccharides are valuable not only for the study of the structures of the parent carrageenans but also for their possible biological activities. In this work we determined the chemical structure of one of the sulfated oligosaccharides using 1D and 2D NMR techniques. (author)

  12. Determinants of Market Structure and the Airline Industry

    Science.gov (United States)

    Raduchel, W.

    1972-01-01

    The general economic determinants of market structure are outlined with special reference to the airline industry. Included are the following facets: absolute size of firms; distributions of firms by size; concentration; entry barriers; product and service differentiation; diversification; degrees of competition; vertical integration; market boundaries; and economies of scale. Also examined are the static and dynamic properties of market structure in terms of mergers, government policies, and economic growth conditions.

  13. Analysis of phases in the structure determination of an icosahedral virus

    Energy Technology Data Exchange (ETDEWEB)

    Plevka, Pavel; Kaufmann, Bärbel; Rossmann, Michael G. (Purdue)

    2012-03-15

    The constraints imposed on structure-factor phases by noncrystallographic symmetry (NCS) allow phase improvement, phase extension to higher resolution and hence ab initio phase determination. The more numerous the NCS redundancy and the greater the volume used for solvent flattening, the greater the power for phase determination. In a case analyzed here the icosahedral NCS phasing appeared to have broken down, although later successful phase extension was possible when the envelope around the NCS region was tightened. The phases from the failed phase-determination attempt fell into four classes, all of which satisfied the NCS constraints. These four classes corresponded to the correct solution, opposite enantiomorph, Babinet inversion and opposite enantiomorph with Babinet inversion. These incorrect solutions can be seeded from structure factors belonging to reciprocal-space volumes that lie close to icosahedral NCS axes where the structure amplitudes tend to be large and the phases tend to be 0 or {pi}. Furthermore, the false solutions can spread more easily if there are large errors in defining the envelope designating the region in which NCS averaging is performed.

  14. Generative probabilistic models extend the scope of inferential structure determination

    DEFF Research Database (Denmark)

    Olsson, Simon; Boomsma, Wouter; Frellsen, Jes

    2011-01-01

    demonstrate that the use of generative probabilistic models instead of physical forcefields in the Bayesian formalism is not only conceptually attractive, but also improves precision and efficiency. Our results open new vistas for the use of sophisticated probabilistic models of biomolecular structure......Conventional methods for protein structure determination from NMR data rely on the ad hoc combination of physical forcefields and experimental data, along with heuristic determination of free parameters such as weight of experimental data relative to a physical forcefield. Recently, a theoretically...

  15. Rotational characterization of methyl methacrylate: Internal dynamics and structure determination

    Science.gov (United States)

    Herbers, Sven; Wachsmuth, Dennis; Obenchain, Daniel A.; Grabow, Jens-Uwe

    2018-01-01

    Rotational constants, Watson's S centrifugal distortion coefficients, and internal rotation parameters of the two most stable conformers of methyl methacrylate were retrieved from the microwave spectrum. Splittings of rotational energy levels were caused by two non equivalent methyl tops. Constraining the centrifugal distortion coefficients and internal rotation parameters to the values of the main isotopologues, the rotational constants of all single substituted 13C and 18O isotopologues were determined. From these rotational constants the substitution structures and semi-empirical zero point structures of both conformers were precisely determined.

  16. Organizational Structure as a Determinant of Job Burnout.

    Science.gov (United States)

    Bilal, Atif; Ahmed, Hafiz Mushtaq

    2017-03-01

    This exploratory study determined the impact of organizational structure, particularly participation in decision making, instrumental communication, formalization, integration, and promotional opportunity, on burnout among Pakistani pediatric nurses. Data were collected from pediatric nurses working for Punjab's largest state-run hospital. The findings revealed that participation in decision making, instrumental communication, and promotional opportunity prevented burnout. Formalization contributed to burnout but integration was not related to burnout. Quite interestingly, except for supervisory status, most control variables for this study were not significantly related to emotional burnout. Hence, the hypothesis that organizational structure is a determinant of job burnout was accepted.

  17. Structure and adhesive properties of solid solution specimen surfaces based on bismuth tellurides after cutting

    International Nuclear Information System (INIS)

    Dik, M.G.; Rybina, L.N.; Dubrovina, A.N.; Abdinov, D.Sh.

    1988-01-01

    Structure and depth of broken layer, occuring at electroerosion cutting along ingot samples axis of Bi 2 Te 3 -Bi 2 Se 3 , Bi 2 Te 3 -Sb 2 Te 3 systems solid solutions (obtained by methods of directed crystallization and extrusion), and equilibrium contact angle θ, adhesion effort A and contact resistance r c of these crystals contacts with eutectic alloy of Bi-Sn system are investigated. Depth and structure of the broken layer were determined by means of stage-by-stage scouring-etching and X-ray investigation of cutting surface. It is shown, that etching during ∼50 c in large-block material eliminates polycrystalline layer, lattice bendings, resulting in Laue spots asterism, but does not remove their fragmentation and wash-out. Slots wash-out reduces, while fragmentation remains even after continuous etching. Etching with duration from ∼50 c up to 30-40 min practically does not change the character of polycrystalline samples diffraction pattern

  18. 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.

  19. Alkaline solution/binder ratio as a determining factor in the alkaline activation of aluminosilicates

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz-Santaquiteria, C., E-mail: ruiz.cs@ietcc.csic.es [Eduardo Torroja Institute (CSIC), c/Serrano Galvache, n Degree-Sign 4, 28033 Madrid (Spain); Skibsted, J. [Instrument Centre for Solid-State NMR Spectroscopy, Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, DK-8000 Aarhus C (Denmark); Fernandez-Jimenez, A.; Palomo, A. [Eduardo Torroja Institute (CSIC), c/Serrano Galvache, n Degree-Sign 4, 28033 Madrid (Spain)

    2012-09-15

    This study investigates the effect of the alkaline solution/binder (S/B) ratio on the composition and nanostructure of the reaction products generated in the alkaline activation of aluminosilicates. The experiments used two mixtures of fly ash and dehydroxylated white clay and for each of these, varying proportions of the solution components. The alkali activator was an 8 M NaOH solution (with and without sodium silicate) used at three S/B ratios: 0.50, 0.75 and 1.25. The {sup 29}Si, {sup 27}Al MAS NMR and XRD characterisation of the reaction products reveal that for ratios nearest the value delivering suitable paste workability, the reaction-product composition and structure depend primarily on the nature and composition of the starting materials and the alkaline activator used. However, when an excess alkaline activator is present in the system, the reaction products tend to exhibit SiO{sub 2}/Al{sub 2}O{sub 3} ratios of approximately 1, irrespective of the composition of the starting binder or the alkaline activator.

  20. 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...

  1. Deforming black hole and cosmological solutions by quasiperiodic and/or pattern forming structures in modified and Einstein gravity

    Science.gov (United States)

    Bubuianu, Laurenţiu; Vacaru, Sergiu I.

    2018-05-01

    We elaborate on the anholonomic frame deformation method, AFDM, for constructing exact solutions with quasiperiodic structure in modified gravity theories, MGTs, and general relativity, GR. Such solutions are described by generic off-diagonal metrics, nonlinear and linear connections and (effective) matter sources with coefficients depending on all spacetime coordinates via corresponding classes of generation and integration functions and (effective) matter sources. There are studied effective free energy functionals and nonlinear evolution equations for generating off-diagonal quasiperiodic deformations of black hole and/or homogeneous cosmological metrics. The physical data for such functionals are stated by different values of constants and prescribed symmetries for defining quasiperiodic structures at cosmological scales, or astrophysical objects in nontrivial gravitational backgrounds some similar forms as in condensed matter physics. It is shown how quasiperiodic structures determined by general nonlinear, or additive, functionals for generating functions and (effective) sources may transform black hole like configurations into cosmological metrics and inversely. We speculate on possible implications of quasiperiodic solutions in dark energy and dark matter physics. Finally, it is concluded that geometric methods for constructing exact solutions consist an important alternative tool to numerical relativity for investigating nonlinear effects in astrophysics and cosmology.

  2. Determination of humic acid in alkali leaching solution of uranium by spectophotrometry-COD method

    International Nuclear Information System (INIS)

    Feng Yu; An Wei; Chen Shusen

    2014-01-01

    It is one of the main causes of extraction emulsification or resin toxicosis during alkali leaching process in uranium metallurgy which organic matters including humic acid exist in lixiviums. In order to study the effect of humic acid in uranium metallurgy, a method for determination of content of humic acid in aqueous solution need to be established. Spectrophotometry is a simple and convenient method in humic acid analysis. However, accuracy of spectrophotometry can be reduced greatly because of interference of uranium and other elements in the humic acid solutions. Although chemical oxygen demand (COD) method is a common analysis way of organic matters in aqueous solutions, the concentration of humic acid cannot be directly measured. In this paper, COD method is related with spectrophotometry to avoid the interference of uranium and ensure the accurate analysis of humic acid. The results showed that the detection limit of the method was 1.78 mg/L and the recovery rate was 101.2%. (authors)

  3. High-throughput determination of RNA structure by proximity ligation.

    Science.gov (United States)

    Ramani, Vijay; Qiu, Ruolan; Shendure, Jay

    2015-09-01

    We present an unbiased method to globally resolve RNA structures through pairwise contact measurements between interacting regions. RNA proximity ligation (RPL) uses proximity ligation of native RNA followed by deep sequencing to yield chimeric reads with ligation junctions in the vicinity of structurally proximate bases. We apply RPL in both baker's yeast (Saccharomyces cerevisiae) and human cells and generate contact probability maps for ribosomal and other abundant RNAs, including yeast snoRNAs, the RNA subunit of the signal recognition particle and the yeast U2 spliceosomal RNA homolog. RPL measurements correlate with established secondary structures for these RNA molecules, including stem-loop structures and long-range pseudoknots. We anticipate that RPL will complement the current repertoire of computational and experimental approaches in enabling the high-throughput determination of secondary and tertiary RNA structures.

  4. Orientation determination of interfacial beta-sheet structures in situ.

    Science.gov (United States)

    Nguyen, Khoi Tan; King, John Thomas; Chen, Zhan

    2010-07-01

    Structural information such as orientations of interfacial proteins and peptides is important for understanding properties and functions of such biological molecules, which play crucial roles in biological applications and processes such as antimicrobial selectivity, membrane protein activity, biocompatibility, and biosensing performance. The alpha-helical and beta-sheet structures are the most widely encountered secondary structures in peptides and proteins. In this paper, for the first time, a method to quantify the orientation of the interfacial beta-sheet structure using a combined attenuated total reflectance Fourier transformation infrared spectroscopic (ATR-FTIR) and sum frequency generation (SFG) vibrational spectroscopic study was developed. As an illustration of the methodology, the orientation of tachyplesin I, a 17 amino acid peptide with an antiparallel beta-sheet, adsorbed to polymer surfaces as well as associated with a lipid bilayer was determined using the regular and chiral SFG spectra, together with polarized ATR-FTIR amide I signals. Both the tilt angle (theta) and the twist angle (psi) of the beta-sheet at interfaces are determined. The developed method in this paper can be used to obtain in situ structural information of beta-sheet components in complex molecules. The combination of this method and the existing methodology that is currently used to investigate alpha-helical structures will greatly broaden the application of optical spectroscopy in physical chemistry, biochemistry, biophysics, and structural biology.

  5. Detection of the electronic structure of iron-(iii)-oxo oligomers forming in aqueous solutions.

    Science.gov (United States)

    Seidel, Robert; Kraffert, Katrin; Kabelitz, Anke; Pohl, Marvin N; Kraehnert, Ralph; Emmerling, Franziska; Winter, Bernd

    2017-12-13

    The nature of the small iron-oxo oligomers in iron-(iii) aqueous solutions has a determining effect on the chemical processes that govern the formation of nanoparticles in aqueous phase. Here we report on a liquid-jet photoelectron-spectroscopy experiment for the investigation of the electronic structure of the occurring iron-oxo oligomers in FeCl 3 aqueous solutions. The only iron species in the as-prepared 0.75 M solution are Fe 3+ monomers. Addition of NaOH initiates Fe 3+ hydrolysis which is followed by the formation of iron-oxo oligomers. At small enough NaOH concentrations, corresponding to approximately [OH]/[Fe] = 0.2-0.25 ratio, the iron oligomers can be stabilized for several hours without engaging in further aggregation. Here, we apply a combination of non-resonant as well as iron 2p and oxygen 1s resonant photoelectron spectroscopy from a liquid microjet to detect the electronic structure of the occurring species. Specifically, the oxygen 1s partial electron yield X-ray absorption (PEY-XA) spectra are found to exhibit a peak well below the onset of liquid water and OH - (aq) absorption. The iron 2p absorption gives rise to signal centered between the main absorption bands typical for aqueous Fe 3+ . Absorption bands in both PEY-XA spectra are found to correlate with an enhanced photoelectron peak near 20 eV binding energy, which demonstrates the sensitivity of resonant photoelectron (RPE) spectroscopy to mixing between iron and ligand orbitals. These various signals from the iron-oxo oligomers exhibit maximum intensity at [OH]/[Fe] = 0.25 ratio. For the same ratio, we observe changes in the pH as well as in complementary Raman spectra, which can be assigned to the transition from monomeric to oligomeric species. At approximately [OH]/[Fe] = 0.3 we begin to observe particles larger than 1 nm in radius, detected by small-angle X-ray scattering.

  6. 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

  7. [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

  8. 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.

  9. Implementation of the Global Parameters Determination in Gaia's Astrometric Solution (AGIS)

    Science.gov (United States)

    Raison, F.; Olias, A.; Hobbs, D.; Lindegren, L.

    2010-12-01

    Gaia is ESA’s space astrometry mission with a foreseen launch date in early 2012. Its main objective is to perform a stellar census of the 1000 Million brightest objects in our galaxy (completeness to V=20 mag) from which an astrometric catalog of micro-arcsec level accuracy will be constructed. A key element in this endeavor is the Astrometric Global Iterative Solution (AGIS). A core part of AGIS is to determine the accurate spacecraft attitude, geometric instrument calibration and astrometric model parameters for a well-behaved subset of all the objects (the ‘primary stars’). In addition, a small number of global parameters will be estimated, one of these being PPN γ. We present here the implementation of the algorithms dedicated to the determination of the global parameters.

  10. Document boundary determination using structural and lexical analysis

    Science.gov (United States)

    Taghva, Kazem; Cartright, Marc-Allen

    2009-01-01

    The document boundary determination problem is the process of identifying individual documents in a stack of papers. In this paper, we report on a classification system for automation of this process. The system employs features based on document structure and lexical content. We also report on experimental results to support the effectiveness of this system.

  11. New method to determine structures in thermonuclear plasmas

    International Nuclear Information System (INIS)

    Tanzi, C.P.

    1998-01-01

    The information from tomographic methods is not always sufficient to determine fast changing structures, e.g. very hot plasmas. A new method has been developed by means of which, among other things, physical mechanisms of plasma instability can be disentangled. 4 refs

  12. Dynamic Capital Structure: Dynamics, Determinants and Speed of Adjustment

    NARCIS (Netherlands)

    Tamirat, A.S.; Trujillo Barrera, A.A.; Pennings, J.M.E.

    2017-01-01

    The corporate finance literature has focused on explaining the determinants of firms target capital structure and speed of adjustment using the well-established theories such as pecking order, signaling and trade-off theories. However, less attention has been paid to understanding the financing

  13. Farm Target Capital Structure: Dynamics, Determinants and Speed of Adjustment

    NARCIS (Netherlands)

    Tamirat, A.S.; Trujillo Barrera, A.A.; Pennings, J.M.E.

    2017-01-01

    The corporate finance literature has focused on explaining the determinants of firms target capital structure and speed of adjustment using the well-established theories such as pecking order, signaling and trade-off theories. However, less attention has been paid to understanding the financing

  14. A Laboratory Exercise in the Determination of Carbohydrate Structures.

    Science.gov (United States)

    White, Bernard J.; Robyt, John F.

    1988-01-01

    Describes an experiment in which students are given a naturally occurring oligosaccharide as an unknown and are asked to determine both its monosaccharide composition and its structure. Discusses methods and experimental techniques including thin layer chromatography and the use of enzymes. (CW)

  15. Determining modulus of elasticity of ancient structural timber

    Science.gov (United States)

    Houjiang Zhang; Lei Zhu; Yanliang Sun; Xiping Wang; Haicheng Yan

    2011-01-01

    During maintenance of ancient timber architectures, it is important to determine mechanical properties of the wood component materials non-destructively and effectively, so that degraded members may be replaced or repaired to avoid structural failure. Experimental materials are four larch (Larix principis-rupprechtii Mayr.) components, which were taken down from the...

  16. Birthday Cake Activity Structured Arrangement for Helping Children Determining Quantities

    Science.gov (United States)

    Mariana, Neni

    2010-01-01

    Few researches have been concerned about relation between children's spatial thinking and number sense. Narrowing for this small research, we focused on one component of spatial thinking, that is structuring objects, and one component of number senses, that is cardinality by determining quantities. This study focused on a design research that was…

  17. Macromolecular structure determination in the post-genome era

    International Nuclear Information System (INIS)

    Kuhn, P.; Soltis, S.M.

    2001-01-01

    Recent advances in genetics, molecular biology and crystallographic instrumentation and methodology have led to a revolution in the field of Structural Molecular Biology (SMB). These combined advances have paved the way to a more complete and detailed understanding of the biological macromolecules that make up an organism, both in terms of their individual functions and also the interactions between them. In this paper we describe a large-scale, genomic approach to the three-dimensional structure determination of macromolecules and their complexes, using high-throughput methodology to streamline all aspects of the process. This task requires the development of automated high-intensity synchrotron beam lines for X-ray diffraction data collection from single crystal samples. Furthermore, these beam lines must be operated within a sophisticated software and hardware environment, which is capable of delivering a completely automated structure determination pipeline. The SMB resource at SSRL is developing a system for the structure determination steps of this process, starting with the initial characterization of the frozen sample, followed by data collection, data reduction, phase determination, and model building. This paper focuses on the data collection elements of this high-throughput system

  18. From bacterial to human dihydrouridine synthase: automated structure determination

    Energy Technology Data Exchange (ETDEWEB)

    Whelan, Fiona, E-mail: fiona.whelan@york.ac.uk; Jenkins, Huw T., E-mail: fiona.whelan@york.ac.uk [The University of York, Heslington, York YO10 5DD (United Kingdom); Griffiths, Samuel C. [University of Oxford, Headington, Oxford OX3 7BN (United Kingdom); Byrne, Robert T. [Ludwig-Maximilians-University Munich, Feodor-Lynen-Strasse 25, 81377 Munich (Germany); Dodson, Eleanor J.; Antson, Alfred A., E-mail: fiona.whelan@york.ac.uk [The University of York, Heslington, York YO10 5DD (United Kingdom)

    2015-06-30

    The crystal structure of a human dihydrouridine synthase, an enzyme associated with lung cancer, with 18% sequence identity to a T. maritima enzyme, has been determined at 1.9 Å resolution by molecular replacement after extensive molecular remodelling of the template. The reduction of uridine to dihydrouridine at specific positions in tRNA is catalysed by dihydrouridine synthase (Dus) enzymes. Increased expression of human dihydrouridine synthase 2 (hDus2) has been linked to pulmonary carcinogenesis, while its knockdown decreased cancer cell line viability, suggesting that it may serve as a valuable target for therapeutic intervention. Here, the X-ray crystal structure of a construct of hDus2 encompassing the catalytic and tRNA-recognition domains (residues 1–340) determined at 1.9 Å resolution is presented. It is shown that the structure can be determined automatically by phenix.mr-rosetta starting from a bacterial Dus enzyme with only 18% sequence identity and a significantly divergent structure. The overall fold of the human Dus2 is similar to that of bacterial enzymes, but has a larger recognition domain and a unique three-stranded antiparallel β-sheet insertion into the catalytic domain that packs next to the recognition domain, contributing to domain–domain interactions. The structure may inform the development of novel therapeutic approaches in the fight against lung cancer.

  19. From bacterial to human dihydrouridine synthase: automated structure determination

    International Nuclear Information System (INIS)

    Whelan, Fiona; Jenkins, Huw T.; Griffiths, Samuel C.; Byrne, Robert T.; Dodson, Eleanor J.; Antson, Alfred A.

    2015-01-01

    The crystal structure of a human dihydrouridine synthase, an enzyme associated with lung cancer, with 18% sequence identity to a T. maritima enzyme, has been determined at 1.9 Å resolution by molecular replacement after extensive molecular remodelling of the template. The reduction of uridine to dihydrouridine at specific positions in tRNA is catalysed by dihydrouridine synthase (Dus) enzymes. Increased expression of human dihydrouridine synthase 2 (hDus2) has been linked to pulmonary carcinogenesis, while its knockdown decreased cancer cell line viability, suggesting that it may serve as a valuable target for therapeutic intervention. Here, the X-ray crystal structure of a construct of hDus2 encompassing the catalytic and tRNA-recognition domains (residues 1–340) determined at 1.9 Å resolution is presented. It is shown that the structure can be determined automatically by phenix.mr-rosetta starting from a bacterial Dus enzyme with only 18% sequence identity and a significantly divergent structure. The overall fold of the human Dus2 is similar to that of bacterial enzymes, but has a larger recognition domain and a unique three-stranded antiparallel β-sheet insertion into the catalytic domain that packs next to the recognition domain, contributing to domain–domain interactions. The structure may inform the development of novel therapeutic approaches in the fight against lung cancer

  20. Determination of free acid in U(VI)-Al(III) solution by Gran plot titration

    International Nuclear Information System (INIS)

    Suh, Moo Yul; Lee, Chang Heon; Sohn, Se Chul; Kim, Jung Suk; Kim, Won Ho; Eom, Tae Yoon

    1999-01-01

    The determination method of free acid in spent U-Al nuclear fuel solutions by Gran plot titration was described. Effect of U(VI) and Al(III) on the alkalimetric titration of nitric acid was investigation in oxalate complexing media as well as in noncomplexing media. Positive biases were observed in both titration media when the end-point was estimated by the Gran plot method. It was found that the cause of the bias was U(VI) in the oxalate complexing media, but Al(III) in the noncomplexing media. The relative error was less than 1% in the titration of 0.1 M HNO 3 at a U(VI):Al(III):H + mole ratio of up to 2:12:1 as long as the pH of the oxalate titration media was sustained to be below 5.0 at the beginning of titration. The method was successfully applied to the determination of nitric acid in a solution of HANARO reactor fuel with U:Al mole ratio of 1:6

  1. An Exact Method to Determine the Conductivity of Aqueous Solutions in Acid-Base Titrations

    Directory of Open Access Journals (Sweden)

    Norma Rodríguez-Laguna

    2015-01-01

    Full Text Available Several works in the literature show that it is possible to establish the analytic equations to estimate the volume V of a strong base or a strong acid (Vb and Va, resp. being added to a solution of a substance or a mix of substances during an acid-base titration, as well as the equations to estimate the first derivative of the titration plot dpH/dV, and algebraic expressions to determine the buffer β capacity with dilution βdil. This treatment allows establishing the conditions of thermodynamic equilibria for all species within a system containing a mix of species from one or from various polyacid systems. The present work shows that it is possible to determine exactly the electric conductivity of aqueous solutions for these Brønsted acid-base titrations, because the functional relation between this property and the composition of the system in equilibrium is well known; this is achieved using the equivalent conductivity λi values of each of the ions present in a given system. The model employed for the present work confirms the experimental outcomes with the H2SO4, B(OH3, CH3COOH, and H3PO4 aqueous solutions’ titration.

  2. Macromolecular structure determination in the post-genome era

    CERN Document Server

    Kuhn, P

    2001-01-01

    Recent advances in genetics, molecular biology and crystallographic instrumentation and methodology have led to a revolution in the field of Structural Molecular Biology (SMB). These combined advances have paved the way to a more complete and detailed understanding of the biological macromolecules that make up an organism, both in terms of their individual functions and also the interactions between them. In this paper we describe a large-scale, genomic approach to the three-dimensional structure determination of macromolecules and their complexes, using high-throughput methodology to streamline all aspects of the process. This task requires the development of automated high-intensity synchrotron beam lines for X-ray diffraction data collection from single crystal samples. Furthermore, these beam lines must be operated within a sophisticated software and hardware environment, which is capable of delivering a completely automated structure determination pipeline. The SMB resource at SSRL is developing a system...

  3. Adsorption properties and porous structure of sulfuric acid treated bentonites determined - SHORT COMMUNICATION

    Directory of Open Access Journals (Sweden)

    SNEZANA BREZOVSKA

    2005-02-01

    Full Text Available In a previous paper adsorption isotherms of benzene vapor on natural bentonite from Ginovci, Macedonia, and forms acid activated with 10 % and 15 % solutions of hydrochloric were interpreted by means of the Dubinin–Radushkevich–Stoeckli and Dubinin–Astakhov equations; the investigation has been continued with bentonites acid activated with 10 % and 15 % solutions of sulfuric acid where X-ray analysis indicates smaller structural changes. Using the above equations, the heterogeneity of the micropores and the energetic heterogeneity of the bentonites were determined from the differential distribution of the micropore volume with respect to the structural parameter of the equations characterizing the microporous structure and to the molar free energy of adsorption. Activated bentonites obtain bigger pores but also a certain quantity of new small pores appear during acid activation with the higher concentration of acid. The micropore volumes, determined from the adsorption of benzene vapor, of bentonites activated with 10 % and 15 % solution of hydrochloric acid (144.60 cm3 kg-1 and 110.06 cm3 kg-1, respectively, decrease in comparison with that of natural bentonite (162.55 cm3 kgv.1 In contrast, the values of the micropore volume for bentonities treated with 10 % and 15 % solutions of sulfuric acids increase (169.19 cm3 kg-1 and 227.74 cm3 kg-1. That is due to the difference in the structural changes occurring during activation with hydrochloric and sulfuric acids. The values of the free energy of adsorption of benzene vapor for natural bentonite are higher than those of the acid acitivated bentonities, what is in accordance with the structural and porosity changes.

  4. 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.

  5. Direct experimental determination of the atomic structure at internal interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Browning, N.D. [Oak Ridge National Lab., TN (United States)]|[Illinois Univ., Chicago, IL (United States); Pennycook, S.J. [Oak Ridge National Lab., TN (United States)

    1995-07-01

    A crucial first step in understanding the effect that internal interfaces have on the properties of materials is the ability to determine the atomic structure at the interface. As interfaces can contain atomic disorder, dislocations, segregated impurities and interphases, sensitivity to all of these features is essential for complete experimental characterization. By combining Z-contrast imaging and electron energy loss spectroscopy (EELS) in a dedicated scanning transmission electron microscope (STEM), the ability to probe the structure, bonding and composition at interfaces with the necessary atomic resolution has been obtained. Experimental conditions can be controlled to provide, simultaneously, both incoherent imaging and spectroscopy. This enables interface structures observed in the image to be interpreted intuitively and the bonding in a specified atomic column to be probed directly by EELS. The bonding and structure information can then be correlated using bond-valence sum analysis to produce structural models. This technique is demonstrated for 25{degrees}, 36{degrees} and 67{degrees} symmetric and 45{degrees} and 25{degrees} asymmetric [001] tilt grain boundaries in SrTiO{sub 3} The structures of both types of boundary were found to contain partially occupied columns in the boundary plane. From these experimental results, a series of structural units were identified which could be combined, using continuity of gain boundary structure principles, to construct all [001] tilt boundaries in SrTiO{sub 3}. Using these models, the ability of this technique to address the issues of vacancies and dopant segregation at grain boundaries in electroceramics is discussed.

  6. A hybrid computation method for determining fluctuations of temperature in branched structures

    International Nuclear Information System (INIS)

    Czomber, L.

    1982-01-01

    A hybrid computation method for determining temperature fluctuations at discrete points of slab like geometries is developed on the basis of a new formulation of the finite difference method. For this purpose, a new finite difference method is combined with an exact solution of the heat equation within the range of values of the Laplace transformation. Whereas the exact solution can be applied to arbitraryly large ranges, the finite difference formulation is given for structural ranges which need finer discretization. The boundary conditions of the exact solution are substituted by finite difference terms for the boundary residual flow or an internal heat source, depending on the problem. The resulting system of conditional equations contains only the node parameters of the finite difference method. (orig.) [de

  7. Global search in photoelectron diffraction structure determination using genetic algorithms

    Energy Technology Data Exchange (ETDEWEB)

    Viana, M L [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil); Muino, R Diez [Donostia International Physics Center DIPC, Paseo Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Soares, E A [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil); Hove, M A Van [Department of Physics and Materials Science, City University of Hong Kong, Hong Kong (China); Carvalho, V E de [Departamento de Fisica, Icex, UFMG, Belo Horizonte, Minas Gerais (Brazil)

    2007-11-07

    Photoelectron diffraction (PED) is an experimental technique widely used to perform structural determinations of solid surfaces. Similarly to low-energy electron diffraction (LEED), structural determination by PED requires a fitting procedure between the experimental intensities and theoretical results obtained through simulations. Multiple scattering has been shown to be an effective approach for making such simulations. The quality of the fit can be quantified through the so-called R-factor. Therefore, the fitting procedure is, indeed, an R-factor minimization problem. However, the topography of the R-factor as a function of the structural and non-structural surface parameters to be determined is complex, and the task of finding the global minimum becomes tough, particularly for complex structures in which many parameters have to be adjusted. In this work we investigate the applicability of the genetic algorithm (GA) global optimization method to this problem. The GA is based on the evolution of species, and makes use of concepts such as crossover, elitism and mutation to perform the search. We show results of its application in the structural determination of three different systems: the Cu(111) surface through the use of energy-scanned experimental curves; the Ag(110)-c(2 x 2)-Sb system, in which a theory-theory fit was performed; and the Ag(111) surface for which angle-scanned experimental curves were used. We conclude that the GA is a highly efficient method to search for global minima in the optimization of the parameters that best fit the experimental photoelectron diffraction intensities to the theoretical ones.

  8. CAPITAL STRUCTURE DETERMINANTS: EVIDENCE FROM PALESTINE AND EGYPT STOCK EXCHANGES

    Directory of Open Access Journals (Sweden)

    Abdul Razak Abdul Hadi

    2017-04-01

    Full Text Available Abstract -This study is driven by the motivation to examine the capital structure determinants for Palestine Stock Exchange (PEX and Egypt Stock Exchange (EGX. Within the framework of capital structure theories, this study uses Generalized Method of Moments (GMM,1982 as an estimation model employing quarterly panel data analysis during the observed period from 2008 till 2012. The test results from GMM indicate that all the examined determinants have significant relationship with leverage. It has a negative value with liquidity, non-debt tax shield, profitability, size and growth. The Egyptian firms have some uniqueness in its trend. Current assets, debt ratio and liquidity behave positively with leverage except for growth. The other tested determinants in Egyptian companies are found to be not significant.

  9. 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

  10. 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.

  11. Stability constant determinations for technetium (IV) complexation with selected amino carboxylate ligands in high nitrate solutions

    Energy Technology Data Exchange (ETDEWEB)

    Omoto, Trevor; Wall, Nathalie A. [Washington State Univ., Pullman, WA (United States). Dept. of Chemistry

    2017-10-01

    The stability constants for Tc(IV) complexation with the ligands IDA, NTA, HEDTA, and DTPA were determined in varied nitrate concentrations using liquid-liquid extraction methods. The determined log β{sub 101} stability constants at 0.5 M NaNO{sub 3} were found to be 9.2±0.3, 10.3±0.3, and 15.3±0.3 for IDA, NTA, and HEDTA, respectively. The log β{sub 111} stability constant for DTPA was determined to be 22.0±0.6. These determined stability constants show a slight decrease in magnitude as a function of increasing NaNO{sub 3} concentration. These stability constants were used to model the total dissolution of Tc(IV) in acidic aqueous solutions in the presence of each ligand. The results of these predictive models indicate that amino carboxylic ligands have a high potential for increasing the aqueous dissolution of Tc(IV); at pH 2.3, 0.01 M ligand yield dissolved Tc(IV) concentrations of 1.42.10{sup -5} M, 1.33.10{sup -5} M, 6.07.10{sup -6} M, 9.65.10{sup -7} M, for DTPA, HEDTA, NTA, and IDA, respectively.

  12. [Determination of H2S in Rat Intestinal Perfusion Solution Based on Fluorescence Analysis].

    Science.gov (United States)

    Hou, Jun-feng; Li, Xin-xia; Shen, Xue-ru; Huojia, Miliban; Guan, Ming

    2015-08-01

    Under alkaline conditions, Fluorescein mercury has strong fluorescence, however, when it met S(2-), its fluorescence would quench, in view of the above, a fluorescence method for determination of H2S in biological samples was established. In the 0.1 mol · L(-1) NaOH dilution, when the concentration of fluorescein Mercury and Na2S was 5.0 × 10(-5) and 1.0 × 10(-5) mol · L(-1) respectively, the fluorescence intensity of system was determined at 522 nm. The results showed that, at the range of 4.0 × 10(-7)~2.0 × 10(-6) mol · L(-1), the concentration decreasing of H2S and fluorescence intensity had good linear relationship, r=0.9980, the RSD of precision test was 4.59% (n=7), the detection limit was 3.5 × 10(-8) mol · L(-1), the content of H2S in the sample were 1.01 × 10(-6) and 1.15 × 10(-6) mol · L(-1), and the recovery rate was 95.8%~101.0%, the method has the advantages of simple operation, high sensitivity, good selectivity, can accurately determine of H2S in intestinal perfused solution, and provides the basis for the determination of endogenous H2S.

  13. Structure determination of helical filaments by solid-state NMR spectroscopy

    Science.gov (United States)

    Ahmed, Mumdooh; Spehr, Johannes; König, Renate; Lünsdorf, Heinrich; Rand, Ulfert; Lührs, Thorsten; Ritter, Christiane

    2016-01-01

    The controlled formation of filamentous protein complexes plays a crucial role in many biological systems and represents an emerging paradigm in signal transduction. The mitochondrial antiviral signaling protein (MAVS) is a central signal transduction hub in innate immunity that is activated by a receptor-induced conversion into helical superstructures (filaments) assembled from its globular caspase activation and recruitment domain. Solid-state NMR (ssNMR) spectroscopy has become one of the most powerful techniques for atomic resolution structures of protein fibrils. However, for helical filaments, the determination of the correct symmetry parameters has remained a significant hurdle for any structural technique and could thus far not be precisely derived from ssNMR data. Here, we solved the atomic resolution structure of helical MAVSCARD filaments exclusively from ssNMR data. We present a generally applicable approach that systematically explores the helical symmetry space by efficient modeling of the helical structure restrained by interprotomer ssNMR distance restraints. Together with classical automated NMR structure calculation, this allowed us to faithfully determine the symmetry that defines the entire assembly. To validate our structure, we probed the protomer arrangement by solvent paramagnetic resonance enhancement, analysis of chemical shift differences relative to the solution NMR structure of the monomer, and mutagenesis. We provide detailed information on the atomic contacts that determine filament stability and describe mechanistic details on the formation of signaling-competent MAVS filaments from inactive monomers. PMID:26733681

  14. 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.

  15. 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.

  16. The determination of total cyanide in solutions containing uranium and gold

    International Nuclear Information System (INIS)

    Solomons, M.; Dixon, K.

    1983-01-01

    This report gives the results of a limited investigation of three distillation procedures and their variants for the separation of cyanide. The spectrophotometric measurement, which follows the distillation, uses either a mixture of pyridine and pyrazolone, or a mixture of pyridine and barbituric acid. It was found that the method published in the South Africa Government Gazette in 1969 gives quantitative recoveries from potassium cyanide solutions but not in the presence of gold. The ligand-displacement method did not give quantitative recoveries in the presence of gold, except when zinc was added to the distilland, and it then failed to give a quantitative recovery of cyanide from ferrocyanide. These two methods were therefore rejected as unsuitable for the determination of cyanide in solutions containing small amounts of uranium and gold. The procedure of the American Public Health Association (APHA) was found to give quantitative recoveries in the presence of gold, uranium, thiocyanate, and ferrocyanide when cuprous chloride, or cuprous chloride with magnesium chloride, are added to the distilland. The spectrophotometric measurement using a mixture of pyridine and barbituric acid is preferred. The calibration range of the method is 0,5 to 6μg of cyanide, and the limit of determination is 0,04μg/cm 3 . (The relative standard deviation of the method is 0,05.) The distillation time in the APHA method is approximately two and a half hours; with 3 distillation trains, up to 9 distillations can be made per day, plus a further 2 hours for the spectrophotometric determination. The preferred laboratory method is detailed in an appendix

  17. X-ray structure determination and deuteration of nattokinase

    International Nuclear Information System (INIS)

    Yanagisawa, Yasuhide; Chatake, Toshiyuki; Naito, Sawa; Ohsugi, Tadanori; Yatagai, Chieko; Sumi, Hiroyuki; Kawaguchi, Akio; Chiba-Kamosida, Kaori; Ogawa, Megumi; Adachi, Tatsumi; Morimoto, Yukio

    2013-01-01

    X-ray structure determination and deuteration of nattokinase were performed to facilitate neutron crystallographic analysis. Nattokinase (NK) is a strong fibrinolytic enzyme, which is produced in abundance by Bacillus subtilis natto. Although NK is a member of the subtilisin family, it displays different substrate specificity when compared with other subtilisins. The results of molecular simulations predict that hydrogen arrangements around Ser221 at the active site probably account for the substrate specificity of NK. Therefore, neutron crystallographic analysis should provide valuable information that reveals the enzymatic mechanism of NK. In this report, the X-ray structure of the non-hydrogen form of undeuterated NK was determined, and the preparation of deuterated NK was successfully achieved. The non-hydrogen NK structure was determined at 1.74 Å resolution. The three-dimensional structures of NK and subtilisin E from Bacillus subtilis DB104 are near identical. Deuteration of NK was carried out by cultivating Bacillus subtilis natto in deuterated medium. The D 2 O resistant strain of Bacillus subtilis natto was obtained by successive cultivation rounds, in which the concentration of D 2 O in the medium was gradually increased. NK was purified from the culture medium and its activity was confirmed by the fibrin plate method. The results lay the framework for neutron protein crystallography analysis

  18. X-ray structure determination and deuteration of nattokinase

    Energy Technology Data Exchange (ETDEWEB)

    Yanagisawa, Yasuhide [Chiba Institute of Science, 15-8 Shiomi-cho, Cho-shi, Chiba 288-025 (Japan); Chatake, Toshiyuki [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan); Naito, Sawa; Ohsugi, Tadanori; Yatagai, Chieko; Sumi, Hiroyuki [Kurashiki University of Science and the Arts, 2640 Nishinoura, Tsurajima-cho, Kurashiki, Okayama 712-8505 (Japan); Kawaguchi, Akio [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan); Chiba-Kamosida, Kaori [Nippon Advanced Technology Co. Ltd, J-PARC, 2-4 Shirane Shirakata, Tokai, Ibaraki 319-1195 (Japan); Ogawa, Megumi; Adachi, Tatsumi [Chiba Institute of Science, 15-8 Shiomi-cho, Cho-shi, Chiba 288-025 (Japan); Morimoto, Yukio [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan)

    2013-11-01

    X-ray structure determination and deuteration of nattokinase were performed to facilitate neutron crystallographic analysis. Nattokinase (NK) is a strong fibrinolytic enzyme, which is produced in abundance by Bacillus subtilis natto. Although NK is a member of the subtilisin family, it displays different substrate specificity when compared with other subtilisins. The results of molecular simulations predict that hydrogen arrangements around Ser221 at the active site probably account for the substrate specificity of NK. Therefore, neutron crystallographic analysis should provide valuable information that reveals the enzymatic mechanism of NK. In this report, the X-ray structure of the non-hydrogen form of undeuterated NK was determined, and the preparation of deuterated NK was successfully achieved. The non-hydrogen NK structure was determined at 1.74 Å resolution. The three-dimensional structures of NK and subtilisin E from Bacillus subtilis DB104 are near identical. Deuteration of NK was carried out by cultivating Bacillus subtilis natto in deuterated medium. The D{sub 2}O resistant strain of Bacillus subtilis natto was obtained by successive cultivation rounds, in which the concentration of D{sub 2}O in the medium was gradually increased. NK was purified from the culture medium and its activity was confirmed by the fibrin plate method. The results lay the framework for neutron protein crystallography analysis.

  19. Overconfidence, Managerial Optimism, and the Determinants of Capital Structure

    Directory of Open Access Journals (Sweden)

    Alexandre di Miceli da Silveira

    2008-12-01

    Full Text Available This research examines the determinants of the capital structure of firms introducing a behavioral perspective that has received little attention in corporate finance literature. The following central hypothesis emerges from a set of recently developed theories: firms managed by optimistic and/or overconfident people will choose more levered financing structures than others, ceteris paribus. We propose different proxies for optimism/overconfidence, based on the manager’s status as an entrepreneur or non-entrepreneur, an idea that is supported by theories and solid empirical evidence, as well as on the pattern of ownership of the firm’s shares by its manager. The study also includes potential determinants of capital structure used in earlier research. We use a sample of Brazilian firms listed in the Sao Paulo Stock Exchange (Bovespa in the years 1998 to 2003. The empirical analysis suggests that the proxies for the referred cognitive biases are important determinants of capital structure. We also found as relevant explanatory variables: profitability, size, dividend payment and tangibility, as well as some indicators that capture the firms’ corporate governance standards. These results suggest that behavioral approaches based on human psychology research can offer relevant contributions to the understanding of corporate decision making.

  20. 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

  1. Effects of mannose, fructose, and fucose on the structure, stability, and hydration of lysozyme in aqueous solution

    DEFF Research Database (Denmark)

    Rahim, Abdoul; Peters, Günther H.J.; Jalkanen, Karl J.

    2013-01-01

    The bio-protective properties of monosaccharaides, namely mannose, fructose and fucose, on the stability and dynamical properties of the NMR determined hen egg-white lysozyme structure have been investigated by means of molecular dynamics simulations at room temperature in aqueous solution and in...... of the solvent and sugar distributions around lysozyme was used to investigate the interfacial solvent and sugar structure near the protein surface.......The bio-protective properties of monosaccharaides, namely mannose, fructose and fucose, on the stability and dynamical properties of the NMR determined hen egg-white lysozyme structure have been investigated by means of molecular dynamics simulations at room temperature in aqueous solution and in 7...... and 13 wt % concentrations of the three sugars. Results are discussed in the framework of the bio-protective phenomena. The three sugars show similar bio-protective behaviours at room temperature (300 K) in the concentration range studied as shown by the small RMSDs of the resulting MD structures from...

  2. 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.

  3. Experimental determination of the structure of H3+

    International Nuclear Information System (INIS)

    Gaillard, M.J.; Gemmell, D.S.; Goldring, G.; Levine, I.; Pietsch, W.J.; Poizat, J.C.; Ratkowski, A.J.; Remillieux, J.; Vager, Z.; Zabransky, B.J.

    1978-01-01

    Three different measurements on the structure of the H 3 + molecular ion are reported. The measurements all make use of a new technique: the foil-induced dissociation of a fast molecular-ion beam. It is shown that the structure is equilaterally triangular in shape. The most probable length of side of the triangle is determined by the three measurements to be 0.97 +- 0.03 A, 0.95 +- 0.06 A, and 1.2 +- 0.2 A, respectively

  4. Sulfated oligosaccharide structures, as determined by NMR techniques

    Energy Technology Data Exchange (ETDEWEB)

    Noseda, M.D.; Duarte, M.E.R.; Tischer, C.A.; Gorin, P.A.J. [Parana Univ., Curitiba, PR (Brazil). Dept. De Bioquimica; Cerezo, A.S. [Buenos Aires Univ. Nacional (Argentina). Dept. de Quimica Organica

    1997-12-31

    Carrageenans are sulfated polysaccharides, produced by red seaweeds (Rhodophyta), that have important biological and physico-chemical properties. Using partial autohydrolysis, we obtained sulfated oligosaccharides from a {lambda}-carrageenan (Noseda and Cerezo, 1993). These oligosaccharides are valuable not only for the study of the structures of the parent carrageenans but also for their possible biological activities. In this work we determined the chemical structure of one of the sulfated oligosaccharides using 1D and 2D NMR techniques. (author) 4 refs., 8 figs., 1 tabs.

  5. Taking MAD to the extreme: ultrafast protein structure determination

    International Nuclear Information System (INIS)

    Walsh, M.A.; Dementieva, I.; Evans, G.; Sanishvili, R.; Joachimiak, A.

    1999-01-01

    Multiwavelength anomalous diffraction data were measured in 23 min from a 16 kDa selenomethionyl-substituted protein, producing experimental phases to 2.25 (angstrom) resolution. The data were collected on a mosaic 3 x 3 charge-coupled device using undulator radiation from the Structural Biology Center 19ID beamline at the Argonne National Laboratory's Advanced Photon Source. The phases were independently obtained semiautomatically by two crystallographic program suites, CCP4 and CNS. The quality and speed of this data acquisition exemplify the opportunities at third-generation synchrotron sources for high-throughput protein crystal structure determination

  6. Implantation measurements to determine tritium permeation in first wall structures

    International Nuclear Information System (INIS)

    Holland, D.F.; Causey, R.A.

    1983-01-01

    A principal safety concern for a D-T burning fusion reactor is release of tritium during routine operation. Tritium implantation into first wall structures, and subsequent permeation into coolants, is potentially an important source of tritium loss. This paper reports on an experiment in which an ion accelerator was used to implant deuterium atoms in a stainless steel disk to simulate tritium implantation in first wall structures. The permeation rate was measured under various operating conditions. These results were used in the TMAP computer code to determine potential tritium loss rates for fusion reactors

  7. DETERMINANT FACTORS OF THE CAPITAL STRUCTURE OF BRAZILIAN TECHNOLOGY COMPANIES

    Directory of Open Access Journals (Sweden)

    Camila Freitas Sant´Ana

    2015-12-01

    Full Text Available The purpose of this study is to identify determinant factors of the capital structure of Brazilian technology companies. The research was characterized as descriptive, document and quantitative, consisting of 21 companies in the communications, telecommunications and digital industry, according to the Exame magazine ranking. The analysis was established from 2009 to 2013 using panel data regression. The results indicate that the growth rate of capital and control type have a positive relationship with the general and long-term debt. However, it was found that company size, profitability and type of capital point to a negative relationship with the capital structure.

  8. A new method to determine large scale structure from the luminosity distance

    International Nuclear Information System (INIS)

    Romano, Antonio Enea; Chiang, Hsu-Wen; Chen, Pisin

    2014-01-01

    The luminosity distance can be used to determine the properties of large scale structure around the observer. To this purpose we develop a new inversion method to map luminosity distance to a Lemaitre–Tolman–Bondi (LTB) metric based on the use of the exact analytical solution for Einstein equations. The main advantages of this approach are an improved numerical accuracy and stability, an exact analytical setting of the initial conditions for the differential equations which need to be solved and the validity for any sign of the functions determining the LTB geometry. Given the fully analytical form of the differential equations, this method also simplifies the calculation of the red-shift expansion around the apparent horizon point where the numerical solution becomes unstable. We test the method by inverting the supernovae Ia luminosity distance function corresponding to the best fit ΛCDM model. We find that only a limited range of initial conditions is compatible with observations, or a transition from red to blue-shift can occur at relatively low red-shift. Despite LTB solutions without a cosmological constant have been shown not to be compatible with all different set of available observational data, those studies normally fit data assuming a special functional ansatz for the inhomogeneity profile, which often depend only on few parameters. Inversion methods on the contrary are able to fully explore the freedom in fixing the functions which determine a LTB solution. Another important possible application is not about LTB solutions as cosmological models, but rather as tools to study the effects on the observations made by a generic observer located in an inhomogeneous region of the Universe where a fully non perturbative treatment involving exact solutions of Einstein equations is required. (paper)

  9. 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.

  10. Development of an automated flow injection analysis system for determination of phosphate in nutrient solutions.

    Science.gov (United States)

    Karadağ, Sevinç; Görüşük, Emine M; Çetinkaya, Ebru; Deveci, Seda; Dönmez, Koray B; Uncuoğlu, Emre; Doğu, Mustafa

    2018-01-25

    A fully automated flow injection analysis (FIA) system was developed for determination of phosphate ion in nutrient solutions. This newly developed FIA system is a portable, rapid and sensitive measuring instrument that allows on-line analysis and monitoring of phosphate ion concentration in nutrient solutions. The molybdenum blue method, which is widely used in FIA phosphate analysis, was adapted to the developed FIA system. The method is based on the formation of ammonium Mo(VI) ion by reaction of ammonium molybdate with the phosphate ion present in the medium. The Mo(VI) ion then reacts with ascorbic acid and is reduced to the spectrometrically measurable Mo(V) ion. New software specific for flow analysis was developed in the LabVIEW development environment to control all the components of the FIA system. The important factors affecting the analytical signal were identified as reagent flow rate, injection volume and post-injection flow path length, and they were optimized using Box-Behnken experimental design and response surface methodology. The optimum point for the maximum analytical signal was calculated as 0.50 mL min -1 reagent flow rate, 100 µL sample injection volume and 60 cm post-injection flow path length. The proposed FIA system had a sampling frequency of 100 samples per hour over a linear working range of 3-100 mg L -1 (R 2  = 0.9995). The relative standard deviation (RSD) was 1.09% and the limit of detection (LOD) was 0.34 mg L -1 . Various nutrient solutions from a tomato-growing hydroponic greenhouse were analyzed with the developed FIA system and the results were found to be in good agreement with vanadomolybdate chemical method findings. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

  11. 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)

  12. 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

  13. Dynamic and structural characterisation of micellar solutions of surfactants by spin relaxation and translational diffusion

    International Nuclear Information System (INIS)

    Mahieu, Nathalie

    1992-01-01

    The work reported in this research thesis aimed at characterizing micellar phases formed by some surfactants (sodium carboxylates) in aqueous solution. After some recalls on nuclear magnetic resonance dealing with spin relaxation (longitudinal relaxation, transverse relaxation, relaxation in the rotating coordinate system, and crossed relaxation), and comments on the dipolar mechanism responsible of relaxation phenomena, the author presents the methods used for relaxation parameter measurement and the data processing software issued from experiments. He presents experiments which allowed the self-diffusion coefficient to be measured, reports data processing, and addresses problems of special diffusion and of coherence transfers during diffusion measurements. Results of proton relaxation measurements are then presented and discussed. They are used to determine the micellar state of the studied carboxylates. The case of the oleate is also addressed. Measurements of carbon-13 relaxation times are reported, and exploited in terms of structural parameters by using the Relaxator software. An original method of the hetero-nuclear Overhauser method is presented, and used to assess the average distance between water molecules and micelle surface [fr

  14. Determination of the Thermodegradation of deoxyArbutin in Aqueous Solution by High Performance Liquid Chromatography

    Directory of Open Access Journals (Sweden)

    Chih-Chien Lin

    2010-10-01

    Full Text Available Tyrosinase is the key and rate-limiting enzyme responsible for the conversion of tyrosine into melanin. Competitive inhibition of tyrosinase enzymatic activity results in decreased or absent melanin synthesis by melanocytes in human skin. DeoxyArbutin (4-[(tetrahydro-2H-pyran-2-yloxy]phenol, a novel skin whitening agent, was synthesized through the removal of hydroxyl groups from the glucose side-chain of arbutin. DeoxyArbutin not only shows greater inhibition of tyrosinase activity but is also safer than hydroquinone and arbutin. Hence, deoxyArbutin is a potential skin whitening agent for cosmetics and depigmenting drugs; however, stability of this compound under some conditions remains a problem. The lack of stability poses developmental and practical difficulties for the use of deoxyArbutin in cosmetics and medicines. Improving the thermostability of deoxyArbutin is an important issue for its development. In this research, we established an analytical procedure to verify the amount of deoxyArbutin in solutions using a high performance liquid chromatographic (HPLC method. The results indicate that this novel skin whitening agent is a thermolabile compound in aqueous solutions. Additionally, the rate constant for thermodegradation (k and the half-life (t1/2 of deoxyArbutin were determined and can be used to understand the thermodegradation kinetics of deoxyArbutin. This information can aid in the application of deoxyArbutin for many future uses.

  15. Determination of low chloride values in Rocky Flats scrub alloy solutions and other complex matrices

    International Nuclear Information System (INIS)

    Holcomb, H.P.

    1985-01-01

    A turbidimetric method, using silver chloride, has been developed to determine low ppM quantities of chloride in Rocky Flats scrub alloy (RFSA) dissolver solutions. This analytical technique has also been applied to other complex matrices such as process 50% caustic and neutralized Purex low heat liquid waste concentrate. A controlled-pH precipitation with NaOH, during which chloride remains in solution, is used to pretreat samples to minimize salt effects from acids, bases, and/or hydrolyzable ions. Control of pH with bromocresol purple indicator also provides a more consistent pH for silver chloride formation, aiding in turbidity reproducibility. Disodium ethylenediaminetetraacetic acid is employed to negate covalent bonding by Hg(II) with chloride. The average standard deviation was +-17% for turbidity reproducibility in simulated sample aliquots containing a total of 10 to 100 μg chloride. For actual RFSA samples, the relative standard deviation ranged from +-14% to +-26%, depending on initial chloride values. 8 refs., 1 fig

  16. Optimization of the indirect at neutron activation technique for the determination of boron in aqueous solutions

    International Nuclear Information System (INIS)

    Luz, L.C.Q.P. da.

    1984-01-01

    The purpose of this work was the development of an instrumental method for the optimization of the indirect neutron activation analysis of boron in aqueous solutions. The optimization took into account the analytical parameters under laboratory conditions: activation carried out with a 241 Am/Be neutron source and detection of the activity induced in vanadium with two NaI(Tl) gamma spectrometers. A calibration curve was thus obtained for a concentration range of 0 to 5000 ppm B. Later on, experimental models were built in order to study the feasibility of automation. The analysis of boron was finally performed, under the previously established conditions, with an automated system comprising the operations of transport, irradiation and counting. An improvement in the quality of the analysis was observed, with boron concentrations as low as 5 ppm being determined with a precision level better than 0.4%. The experimental model features all basic design elements for an automated device for the analysis of boron in agueous solutions wherever this is required, as in the operation of nuclear reactors. (Author) [pt

  17. Improvement on simultaneous determination of chromium species in aqueous solution by ion chromatography and chemiluminescence detection

    DEFF Research Database (Denmark)

    Gammelgaard, Bente; Liao, Y.P.; Jons, O.

    1997-01-01

    A sensitive method for the simultaneous determination of chromium(III) and chromium(VI) was chromatography and chemiluminescence detection. Two Dionex ion-exchange guard columns in series, CG5 and AG7, were used to separate chromium(III) from chromium(VI). Chromium(VI) was reduced by potassium......, the stabilities of reductant and luminol solutions were studied. The linear range of the calibration curve for chromium(III) and chromium(VI) was 1-400 mu g l(-1). The detection limit was 0.12 mu g l(-1) for chromium(III) and 0.09 mu g l(-1) for chromium(VI), respectively. The precision at the 20 mu g l(-1) level...... was 1.4% for chromium(III) and 2.5% for chromium(VI), respectively. The accuracy of the chromium(III) determination was determined by analysis of the NIST standard reference material 1643c, Trace elements in water with the result 19.1 +/- 1.0 mu g Cr(III) l(-1) (certified value 19.0 +/- 0.6 mu g Cr...

  18. 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.

  19. 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

  20. 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

  1. 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.

  2. Polarographic behaviour and determination of uranium(VI) in alcoholic solutions from organic extraction phases

    International Nuclear Information System (INIS)

    Degueldre, C.; Taibi, K.

    1996-01-01

    The determination of U(VI) in organic extraction phases: hydrocarbon-diethyl-2-hexyl phosphoric acid-trioctylphosphine oxide and hydrocarbon-tri-n-octylamine, diluted by an alcohol has been studied by direct current polarography, as well as by differential pulse polarography (DPP). In order to optimise the analytical procedure, miscibility and conductivity studies of the mixtures hydrocarbon-alcohol (ethanol, n- and isopropanol and n- and isobutanol) were made after addition of sulphuric acid as a supporting electrolyte. In the solutions of sulphuric acid in the alcohol-extractant-hydrocarbon phases, U(VI) gives rise to well defined polarograms. Its electroreduction involves a single electron step in all cases. The DPP peak height is proportional to the U(VI) concentration between 2x10 -6 and 2x10 -3 M, and the 3σ detection limit is ca. 10 -6 M

  3. Determination of solute organic concentration in contaminated soils using a chemical-equilibrium soil column system

    DEFF Research Database (Denmark)

    Gamst, Jesper; Kjeldsen, Peter; Christensen, Thomas Højlund

    2007-01-01

    using two soils with different content of organic carbon (f(oc) of 1.5 and 6.5%, respectively). A quadruple blind test of the ER-V system using glass beads in stead of soil showed an acceptable recovery (65-85%) of all of the 11 VOCs tested. Only for the most volatile compound (heptane, K-H similar...... to 80) an unacceptable recovery was found (9%). The contact time needed for obtaining chemical equilibrium was tested in the ER-H system by performing five test with different duration (1, 2, 4, 7 and 19 days) using the low organic carbon soil. Seven days of contact time appeared sufficient...... for determination of solute concentration in a contaminated soil were developed; (1) a chemical Equilibrium and Recirculation column test for Volatile organic chemicals (ER-V) and (2) a chemical Equilibrium and Recirculation column test for Hydrophobic organic chemicals (ER-H). The two test systems were evaluated...

  4. 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

  5. Determining the helicity structure of third generation resonances

    International Nuclear Information System (INIS)

    Papaefstathiou, Andreas

    2011-11-01

    We examine methods that have been proposed for determining the helicity structure of decays of new resonances to third generation quarks and/or leptons. We present analytical and semi-analytical predictions and assess the applicability of the relevant variables in realistic reconstruction scenarios using Monte Carlo-generated events, including the effects of QCD radiation and multiple parton interactions, combinatoric ambiguities and fast detector simulation. (orig.)

  6. Determination of the Basin Structure Beneath European Side of Istanbul

    Science.gov (United States)

    Karabulut, Savas; Cengiz Cinku, Mulla; Thomas, Michael; Lamontagne, Maurice

    2016-04-01

    Istanbul (near North Anatolian Fault Zone:NAFZ, Turkey) is located in northern part of Sea of Marmara, an area that has been influenced by possible Marmara Earthquakes. The general geology of Istanbul divided into two stratigraphic unit such as sedimentary (from Oligocene to Quaternary Deposits) and bedrock (Paleozoic and Eocene). The bedrock units consists of sand stone, clay stone to Paleozoic age and limestone to Eocene age and sedimentary unit consist of sand, clay, mil and gravel from Oligocene to Quaternary age. Earthquake disaster mitigation studies divided into two important phases, too. Firstly, earthquake, soil and engineering structure problems identify for investigation area, later on strategic emergency plan can prepare for these problems. Soil amplification play important role the disaster mitigation and the site effect analysis and basin structure is also a key parameter for determining of site effect. Some geophysical, geological and geotechnical measurements are requeired to defined this relationship. Istanbul Megacity has been waiting possible Marmara Earthquake and their related results. In order to defined to possible damage potential related to site effect, gravity measurements carried out for determining to geological structure, basin geometry and faults in Istanbul. Gravity data were collected at 640 sites by using a Scientrex CG-5 Autogravity meter Standard corrections applied to the gravity data include those for instrumental drift, Earth tides and latitude, and the free-air and Bouguer corrections. The corrected gravity data were imported into a Geosoft database to create a grid and map of the Bouguer gravity anomaly (grid cell size of 200 m). As a previously results, we determined some lineminants, faults and basins beneath Istanbul City. Especially, orientation of faults were NW-SE direction and some basin structures determined on between Buyukcekmece and Kucukcekmece Lake.

  7. MOTIVATION INTERNALIZATION AND SIMPLEX STRUCTURE IN SELF-DETERMINATION THEORY.

    Science.gov (United States)

    Ünlü, Ali; Dettweiler, Ulrich

    2015-12-01

    Self-determination theory, as proposed by Deci and Ryan, postulated different types of motivation regulation. As to the introjected and identified regulation of extrinsic motivation, their internalizations were described as "somewhat external" and "somewhat internal" and remained undetermined in the theory. This paper introduces a constrained regression analysis that allows these vaguely expressed motivations to be estimated in an "optimal" manner, in any given empirical context. The approach was even generalized and applied for simplex structure analysis in self-determination theory. The technique was exemplified with an empirical study comparing science teaching in a classical school class versus an expeditionary outdoor program. Based on a sample of 84 German pupils (43 girls, 41 boys, 10 to 12 years old), data were collected using the German version of the Academic Self-Regulation Questionnaire. The science-teaching format was seen to not influence the pupils' internalization of identified regulation. The internalization of introjected regulation differed and shifted more toward the external pole in the outdoor teaching format. The quantification approach supported the simplex structure of self-determination theory, whereas correlations may disconfirm the simplex structure.

  8. Determinants of capital structure: evidence from the Czech automotive industry

    Directory of Open Access Journals (Sweden)

    Pavlína Pinková

    2012-01-01

    Full Text Available The objective of the paper is to identify the determinants influencing the capital structure of large and medium-sized enterprises of the automotive industry in the Czech Republic. The sample consists of 100 companies belonging to NACE division 29. The data come from financial statements of selected companies and cover a period from 2006 to 2010. For the purpose of the paper quantitative research is used. The selection of appropriate dependent and independent is realized on the basis of secondary research on studies of capital structure. The analysis of variance, correlation and regression analyses have been performed to see the nature of relationship between variables. Size, tangibility, profitability and liquidity appear to be relevant determinants of capital structure. Growth is not a statistically significant determinant of leverage. It has been observed that the maturity of debt has to be considered, since the investigation of total debt only does not provide precious results. The findings do not unequivocally support either the static trade-off theory or the pecking order theory.

  9. Local magnetic structure determination using polarized neutron holography

    International Nuclear Information System (INIS)

    Szakál, Alex; Markó, Márton; Cser, László

    2015-01-01

    A unique and important property of the neutron is that it possesses magnetic moment. This property is widely used for determination of magnetic structure of crystalline samples observing the magnetic components of the diffraction peaks. Investigations of diffraction patterns give information only about the averaged structure of a crystal but for discovering of local spin arrangement around a specific (e.g., impurity) nucleus remains still a challenging problem. Neutron holography is a useful tool to investigate the local structure around a specific nucleus embedded in a crystal lattice. The method has been successfully applied experimentally in several cases using non-magnetic short range interaction of the neutron and the nucleus. A mathematical model of the hologram using interaction between magnetic moment of the atom and the neutron spin for polarized neutron holography is provided. Validity of a polarized neutron holographic experiment is demonstrated by applying the proposed method on model systems

  10. Structural determinants and mechanism of HIV-1 genome packaging.

    Science.gov (United States)

    Lu, Kun; Heng, Xiao; Summers, Michael F

    2011-07-22

    Like all retroviruses, the human immunodeficiency virus selectively packages two copies of its unspliced RNA genome, both of which are utilized for strand-transfer-mediated recombination during reverse transcription-a process that enables rapid evolution under environmental and chemotherapeutic pressures. The viral RNA appears to be selected for packaging as a dimer, and there is evidence that dimerization and packaging are mechanistically coupled. Both processes are mediated by interactions between the nucleocapsid domains of a small number of assembling viral Gag polyproteins and RNA elements within the 5'-untranslated region of the genome. A number of secondary structures have been predicted for regions of the genome that are responsible for packaging, and high-resolution structures have been determined for a few small RNA fragments and protein-RNA complexes. However, major questions regarding the RNA structures (and potentially the structural changes) that are responsible for dimeric genome selection remain unanswered. Here, we review efforts that have been made to identify the molecular determinants and mechanism of human immunodeficiency virus type 1 genome packaging. Copyright © 2011 Elsevier Ltd. All rights reserved.

  11. 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

  12. Flexible Engineering Structures from the Corrugated Metal Sheets - Comparison of Costs of Solutions used in the Road Building

    Science.gov (United States)

    Ołdakowska, E.

    2017-11-01

    The flexible structures from the corrugated metal sheets are used in particular in the road building, especially as passages for animals. Easy and quick assembly, as well as lower realization costs when compared to the traditional solutions increase interest in such structures. Availability and variety of systems allows for searching for solutions which are the best and optimal in the economical range. The article presents the comparison of costs of the basic materials used in various systems of flexible structures from the corrugated metal sheets. In order to determine the costs of the material solutions the data for two systems used in Poland (for construction of the upper passages for animals) since 2008 have been used. The cost estimation for the basic materials required for realization of 1 m2 of the flexible structure from the corrugated steel sheets have been prepared with use of prices obtained directly from the Polish contractors and manufacturers, as well as process included in the quarterly information (Sekocenbud). The difference of prices of materials available on the market allows the investor for selecting the structure depending on the needs and financial possibilities, as well as for achieving some savings. The savings in case of purchasing sheets of identical parameters (thickness, profile characteristics) are from approx. 4% to 8% per 1 m2 of sheet. The connectors in form of bolts M20 cl. 8.8 of various lengths are an expense from 3.00 PLN to 3.50 PLN. Those values may seem low, but taking into consideration amounts connected with construction of many square meters of structure they may become very important factor in the total investment costs.

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

    Science.gov (United States)

    Dwivedi, Akansha

    Two new bismuth and lead oxide based perovskite ternary solid solutions, namely xBi(Zn1/2Ti1/2)O3-yPbZrO3-zPbTiO3 [xBZT-yPZ-zPT] and xBi(Mg1/2Ti1/2)O3-yBi(Zn 1/2Ti1/2)O3-zPbTiO3 [xBMT-yBZT-zPT] have been developed and their structural and electrical properties have been determined. Various characterization techniques such as X-ray diffraction, calorimetery, electron microscopy, dielectric and piezoelectric measurements have been performed to determine the details of the phase diagram, crystal structure, and domain structure. The selection of these materials is based on the hypothesis that the presence of BZT-PT (Case I ferroelectric (FE)) will increase the transition temperature of MPB systems BMT-PT (Case II FE), and PZ-PT (Case III FE), and subsequently a MPB will be observed in the ternary phase diagrams. The Case I, II, and III classification has been outlined by Stringer et al., is on the basis of the transition temperatures (TC) behavior with composition in the Bi and Pb oxide based binary systems. Several pseudobinary lines have been investigated across the xBZT-yPZ-zPT ternary phase diagram which exhibit varied TC behavior with composition, showing both Case I- and Case III-like TC trends in different regions. A MPB between rhombohedral to tetragonal phases has been located on a pseudobinary line 0.1BZT-0.9[xPT-(1-x)PZ]. Compositions near MPB exhibit mainly soft PZT-like properties with the TC around 60°C lower than the unmodified PZT near its MPB. Electrical properties are reported for the MPB composition, TC = 325°C, Pr = 35 microC/cm2, d33 = 300 pC/N and kP =0.45. Rhombohedral compositions show diffuse phase transition with small frequency dispersion, similar to relaxors. Two transition peaks in the permittivity as well as in the latent heat has been observed in some compositions near the BZT-PT binary. This leads to the speculation for the existence of miscibility gap in the solid solutions in these regions. Transmission electron microscopy (TEM

  14. 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.

  15. 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.

  16. 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...

  17. 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.

  18. Solution structure of the first SH3 domain of human vinexin and its interaction with vinculin peptides

    International Nuclear Information System (INIS)

    Zhang, Jiahai; Li, Xiang; Yao, Bo; Shen, Weiqun; Sun, Hongbin; Xu, Chao; Wu, Jihui; Shi, Yunyu

    2007-01-01

    Solution structure of the first Src homology (SH) 3 domain of human vinexin (V S H3 1 ) was determined using nuclear magnetic resonance (NMR) method and revealed that it was a canonical SH3 domain, which has a typical β-β-β-β-α-β fold. Using chemical shift perturbation and surface plasmon resonance experiments, we studied the binding properties of the SH3 domain with two different peptides from vinculin hinge regions: P856 and P868. The observations illustrated slightly different affinities of the two peptides binding to V S H3 1 . The interaction between P868 and V S H3 1 belonged to intermediate exchange with a modest binding affinity, while the interaction between P856 and V S H3 1 had a low binding affinity. The structure and ligand-binding interface of V S H3 1 provide a structural basis for the further functional study of this important molecule

  19. Structure and dynamics of solvated Ba(II) in dilute aqueous solution - an ab initio QM/MM MD approach

    International Nuclear Information System (INIS)

    Hofer, Thomas S.; Rode, Bernd M.; Randolf, Bernhard R.

    2005-01-01

    Structural properties of the hydrated Ba(II) ion have been investigated by ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations at double zeta HF quantum mechanical level. The first shell coordination number was found to be 9.3, and several other structural parameters such as angular distribution functions, radial distribution functions and tilt- and θ-angle distributions allowed the full characterization of the hydration structure of the Ba(II) ion in dilute aqueous solution. Velocity autocorrelation functions were used to calculate librational and vibrational motions, ion-ligand motions as well as reorientation times. Different dynamical parameters such as water reorientation, mean ligand residence time, the number of ligand exchange processes and rate constants were also analyzed and the ligand exchange rate constant for the first shell was determined as k = 5.3 x 10 10 s -1

  20. Solution structure of the N-terminal domain of a replication restart primosome factor, PriC, in Escherichia coli

    Science.gov (United States)

    Aramaki, Takahiko; Abe, Yoshito; Katayama, Tsutomu; Ueda, Tadashi

    2013-01-01

    In eubacterial organisms, the oriC-independent primosome plays an essential role in replication restart after the dissociation of the replication DNA-protein complex by DNA damage. PriC is a key protein component in the replication restart primosome. Our recent study suggested that PriC is divided into two domains: an N-terminal and a C-terminal domain. In the present study, we determined the solution structure of the N-terminal domain, whose structure and function have remained unknown until now. The revealed structure was composed of three helices and one extended loop. We also observed chemical shift changes in the heteronuclear NMR spectrum and oligomerization in the presence of ssDNA. These abilities may contribute to the PriC-ssDNA complex, which is important for the replication restart primosome. PMID:23868391

  1. Determination of boron in aqueous solutions by solid state nuclear track detectors technique, using a filtered neutron beam

    International Nuclear Information System (INIS)

    Moraes, M.A.P.V. de; Pugliesi, R.; Khouri, M.T.F.C.

    1985-11-01

    The solid state nuclear track detectors technique has been used for determination of boron in aqueous solutions, using a filtered neutron beam. The particles tracks from the 10 B(n,α)Li 7 reaction were registered in the CR-39 film, chemically etched in a (30%) KOH solution 70 0 C during 90 minutes. The obtained results showed the usefulness of this technique for boron determination in the ppm range. The inferior detectable limit was 9 ppm. The combined track registration efficiency factor K has been evaluated in the solutions, for the CR-39 detector and its values is K= (4,60 - + 0,06). 10 -4 cm. (Author) [pt

  2. Spectrographic determination of strontium in yttrium-90 solutions; Determinacion espectrografica de estroncio en soluciones de itrio-90

    Energy Technology Data Exchange (ETDEWEB)

    Roca, M; Capdevila, C

    1970-07-01

    The copper spark method has been used for determining strontium in the concentration range 1-100 g/ml in yttrium-90 solutions containing 0,5 % or thereabouts of ammonium citrate. The influence of the citric acid as well as the ammonium citrate with regard to 2N HCL solutions has been studied: the citric acid enhances the line intensities of strontium. The employment of either barium or lanthanum as reference element compensates for this enhancement. Because of the increase in sensitivity mentioned above, the study of influence of the citric acid has been extended and several impurities usually determined in radioisotope solutions have been considered. (Author) 4 refs.

  3. Determination of uranium in uranium metal, uranium oxides, and uranyl nitrate solutions by potentiometric titration

    International Nuclear Information System (INIS)

    Tucker, H.L.; McElhaney, R.J.

    1983-01-01

    A simple, fast method for the determination of uranium in uranium metal, uranium oxides, and uranyl nitrate solutions has been adapted from the Davies-Gray volumetric method to meet the needs of Y-12. One-gram duplicate aliquots of uranium metal or uranium oxide are dissolved in 1:1 HNO 3 and concentrated H 2 SO 4 to sulfur trioxide fumes, and then diluted to 100-mL volume. Duplicate aliquots are then weighed for analysis. For uranyl nitrate samples, duplicate aliquots containing between 50 and 150 mg of U are weighed and analyzed directly. The weighed aliquot is transferred to a Berzelius beaker; 1.5 M sulfamic acid is added, followed in order by concentrated phosphoric acid, 1 M ferrous sulfate, and (after a 30-second interval) the oxidizing reagent. After a timed 3-minute waiting period, 100 mL of the 0.1% vanadyl sulfate-sulfuric acid mixture is added. The sample is then titrated past its endpoint with standard potassium dichromate, and the endpoint is determined by second derivative techniques on a mV/weight basis

  4. Repassivation potentials determination of crevice corrosion of alloy in Chloride solutions

    International Nuclear Information System (INIS)

    Rincon Ortiz, Mauricio

    2009-01-01

    Alloy 22 (UNS N06022) belongs to the Ni-Cr-Mo family and it is highly resistant to general and localized corrosion, but it may suffer crevice corrosion in aggressive environmental conditions, such as high chloride concentration, high applied potential and high temperature. Alloy 22 is one of the candidates to be considered for the outer corrosion-resistant shell of high-level nuclear waste containers. It is assumed that localized corrosion will only occur when the corrosion potential (E CORR ) is equal or higher than the crevice corrosion repassivation potential (E R,CREV ). This parameter is obtained by different electrochemical techniques using artificially creviced specimens. These techniques include cyclic potentiodynamic polarization (CPP) curves, Tsujikawa-Hisamatsu electrochemical (THE) method or other non-standardized methods. Recently, as a variation of THE method, the PD-GS-PD technique was introduced. The aim of the present work was to determine reliable critical potentials for crevice corrosion of Alloy 22 in pure chloride solutions at 90 C degrees. Conservative methodologies (which include extended potentiostatic steps) were applied for determining protection potentials below which crevice corrosion cannot initiate and propagate. Results from PD-GS-PD technique were compared with those from these methodologies in order to assess their reliability. Results from the CPP and the THE methods were also considered for comparison. The repassivation potentials from the PD-GS-PD technique were conservative and reproducible, and they did not depend on the amount of previous crevice corrosion propagation in the studied conditions. (author)

  5. 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.

  6. 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.

  7. 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.

  8. 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 $B(\\lambda.$ 

  9. Simultaneous determination of nitric acid and uranium concentrations in aqueous solution from measurements of electrical conductivity, density, and temperature

    International Nuclear Information System (INIS)

    Spencer, B.B.

    1991-01-01

    Nuclear fuel reprocessing plants handle aqueous solutions of nitric acid and uranium in large quantities. Automatic control of process operations requires reliable measurements of these solutes concentration, but this is difficult to directly measure. Physical properties such as solution density and electrical conductivity vary with solute concentration and temperature. Conductivity, density and temperature can be measured accurately with relatively simple and inexpensive devices. These properties can be used to determine solute concentrations will good correlations. This paper provides the appropriate correlations for solutions containing 2 to 6 Molar (M) nitric acid and 0 to 300 g/L uranium metal at temperatures from 25--90 degrees C. The equations are most accurate below 5 M nitric acid, due to a broad maximum in the conductivity curve at 6 M. 12 refs., 9 figs., 6 tabs

  10. Defining an essence of structure determining residue contacts in proteins.

    Science.gov (United States)

    Sathyapriya, R; Duarte, Jose M; Stehr, Henning; Filippis, Ioannis; Lappe, Michael

    2009-12-01

    The network of native non-covalent residue contacts determines the three-dimensional structure of a protein. However, not all contacts are of equal structural significance, and little knowledge exists about a minimal, yet sufficient, subset required to define the global features of a protein. Characterisation of this "structural essence" has remained elusive so far: no algorithmic strategy has been devised to-date that could outperform a random selection in terms of 3D reconstruction accuracy (measured as the Ca RMSD). It is not only of theoretical interest (i.e., for design of advanced statistical potentials) to identify the number and nature of essential native contacts-such a subset of spatial constraints is very useful in a number of novel experimental methods (like EPR) which rely heavily on constraint-based protein modelling. To derive accurate three-dimensional models from distance constraints, we implemented a reconstruction pipeline using distance geometry. We selected a test-set of 12 protein structures from the four major SCOP fold classes and performed our reconstruction analysis. As a reference set, series of random subsets (ranging from 10% to 90% of native contacts) are generated for each protein, and the reconstruction accuracy is computed for each subset. We have developed a rational strategy, termed "cone-peeling" that combines sequence features and network descriptors to select minimal subsets that outperform the reference sets. We present, for the first time, a rational strategy to derive a structural essence of residue contacts and provide an estimate of the size of this minimal subset. Our algorithm computes sparse subsets capable of determining the tertiary structure at approximately 4.8 A Ca RMSD with as little as 8% of the native contacts (Ca-Ca and Cb-Cb). At the same time, a randomly chosen subset of native contacts needs about twice as many contacts to reach the same level of accuracy. This "structural essence" opens new avenues in the

  11. 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.

  12. 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

  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. 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

  15. 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.

  16. 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.

  17. Synthesis and Structural Determination of Temocapril Sulfoxide Hydrochlorides

    International Nuclear Information System (INIS)

    Seong, Seok Bong; Moon, Jong Taik; Kim, Jung Ahn; Choo, Dong Joon; Lee, Jae Yeol

    2012-01-01

    Impurity (or related substance) control in pharmaceutical products is a primary goal of drug development. Stringent international regulatory requirements have been in place for several years as outlined in the International Conference on Harmonization (ICH) Guidelines Q3A (R), Q3B (R) and Q3C. According to ICH guidelines, impurities associated with the manufacture of a drug substance, also known as an active pharmaceutical ingredient (API), are classified into the following categories: (1) organic impurities (process and drug-related); (2) inorganic impurities (3) residual solvents. Many potential impurities result from the API manufacturing process including starting materials, isomers, intermediates, reagents, solvents, catalysts and reaction by-products. These potential impurities should be investigated to determine process control mechanisms for their removal and the need for specification controls at appropriate points in the process. The suggested structures of the impurities can be synthesized and will provide the final evidence for their structures, previously determined by spectroscopic methods. Therefore it is essential to know the structure of these impurities in the bulk drug in order to alter the reaction condition and to reduce the quantity of impurity to an acceptable level. Isolation, identification and quantification of impurities help the pharmaceutical company to obtain a pure substance with less toxicity and safety in drug therapy

  18. Assessment of carotid plaque vulnerability using structural and geometrical determinants

    International Nuclear Information System (INIS)

    Li, Z.Y.; Tang, T.; U-King-Im, J.; Graves, M.; Gillard, J.H.; Sutcliffe, M.

    2008-01-01

    Because many acute cerebral ischemic events are caused by rupture of vulnerable carotid atheroma and subsequent thrombosis, the present study used both idealized and patient-specific carotid atheromatous plaque models to evaluate the effect of structural determinants on stress distributions within plaque. Using a finite element method, structural analysis was performed using models derived from in vivo high-resolution magnetic resonance imaging (MRI) of carotid atheroma in 40 non-consecutive patients (20 symptomatic, 20 asymptomatic). Plaque components were modeled as hyper-elastic materials. The effects of varying fibrous cap thickness, lipid core size and lumen curvature on plaque stress distributions were examined. Lumen curvature and fibrous cap thickness were found to be major determinants of plaque stress. The size of the lipid core did not alter plaque stress significantly when the fibrous cap was relatively thick. The correlation between plaque stress and lumen curvature was significant for both symptomatic (p=0.01; correlation coefficient: 0.689) and asymptomatic patients (p=0.01; correlation coefficient: 0.862). Lumen curvature in plaques of symptomatic patients was significantly larger than those of asymptomatic patients (1.50±1.0 mm -1 vs 1.25±0.75 mm -1 ; p=0.01). Specific plaque morphology (large lumen curvature and thin fibrous cap) is closely related to plaque vulnerability. Structural analysis using high-resolution MRI of carotid atheroma may help in detecting vulnerable atheromatous plaque and aid the risk stratification of patients with carotid disease. (author)

  19. X-ray structure determination and deuteration of nattokinase.

    Science.gov (United States)

    Yanagisawa, Yasuhide; Chatake, Toshiyuki; Naito, Sawa; Ohsugi, Tadanori; Yatagai, Chieko; Sumi, Hiroyuki; Kawaguchi, Akio; Chiba-Kamosida, Kaori; Ogawa, Megumi; Adachi, Tatsumi; Morimoto, Yukio

    2013-11-01

    Nattokinase (NK) is a strong fibrinolytic enzyme, which is produced in abundance by Bacillus subtilis natto. Although NK is a member of the subtilisin family, it displays different substrate specificity when compared with other subtilisins. The results of molecular simulations predict that hydrogen arrangements around Ser221 at the active site probably account for the substrate specificity of NK. Therefore, neutron crystallographic analysis should provide valuable information that reveals the enzymatic mechanism of NK. In this report, the X-ray structure of the non-hydrogen form of undeuterated NK was determined, and the preparation of deuterated NK was successfully achieved. The non-hydrogen NK structure was determined at 1.74 Å resolution. The three-dimensional structures of NK and subtilisin E from Bacillus subtilis DB104 are near identical. Deuteration of NK was carried out by cultivating Bacillus subtilis natto in deuterated medium. The D2O resistant strain of Bacillus subtilis natto was obtained by successive cultivation rounds, in which the concentration of D2O in the medium was gradually increased. NK was purified from the culture medium and its activity was confirmed by the fibrin plate method. The results lay the framework for neutron protein crystallography analysis.

  20. Structure determination of human Lck unique and SH3 domains by nuclear magnetic resonance spectroscopy

    Directory of Open Access Journals (Sweden)

    Willbold Dieter

    2003-05-01

    Full Text Available Abstract Background Protein tyrosine kinases are involved in signal transduction pathways that regulate cell growth, differentiation, activation and transformation. Human lymphocyte specific kinase (Lck is a 56 kDa protein involved in T-cell- and IL2-receptor signaling. Three-dimensional structures are known for SH3, SH2 and kinase domains of Lck as well as for other tyrosine kinases. No structure is known for the unique domain of any Src-type tyrosine kinase. Results Lck(1–120 comprising unique and SH3 domains was structurally investigated by nuclear magnetic resonance spectroscopy. We found the unique domain, in contrast to the SH3 part, to have basically no defined structural elements. The solution structure of the SH3 part could be determined with very high precision. It does not show significant differences to Lck SH3 in the absence of the unique domain. Minor differences were observed to the X-ray structure of Lck SH3. Conclusion The unique domain of Lck does not contain any defined structure elements in the absence of ligands and membranes. Presence of the unique domain is not relevant to the three-dimensional structure of the Lck SH3 domain.

  1. What determines the structures of native folds of proteins?

    International Nuclear Information System (INIS)

    Trovato, Antonio; Hoang, Trinh X; Banavar, Jayanth R; Maritan, Amos; Seno, Flavio

    2005-01-01

    We review a simple physical model (Hoang et al 2004 Proc. Natl Acad. Sci. USA 101 7960, Banavar et al 2004 Phys. Rev. E at press) which captures the essential physico-chemical ingredients that determine protein structure, such as the inherent anisotropy of a chain molecule, the geometrical and energetic constraints placed by hydrogen bonds, sterics, and hydrophobicity. Within this framework, marginally compact conformations resembling the native state folds of proteins emerge as competing minima in the free energy landscape. Here we demonstrate that a hydrophobic-polar (HP) sequence composed of regularly repeated patterns has as its ground state a β-helical structure remarkably similar to a known architecture in the Protein Data Bank

  2. Host Proteins Determine MRSA Biofilm Structure and Integrity

    DEFF Research Database (Denmark)

    Dreier, Cindy; Nielsen, Astrid; Jørgensen, Nis Pedersen

    Human extracellular matrix (hECM) proteins aids the initial attachment and initiation of an infection, by specific binding to bacterial cell surface proteins. However, the importance of hECM proteins in structure, integrity and antibiotic resilience of a biofilm is unknown. This study aims...... to determine how specific hECM proteins affect S. aureus USA300 JE2 biofilms. Biofilms were grown in the presence of synovial fluid from rheumatoid arteritis patients to mimic in vivo conditions, where bacteria incorporate hECM proteins into the biofilm matrix. Difference in biofilm structure, with and without...... addition of hECM to growth media, was visualized by confocal laser scanning microscopy. Two enzymatic degradation experiments were used to study biofilm matrix composition and importance of hECM proteins: enzymatic removal of specific hECM proteins from growth media, before biofilm formation, and enzymatic...

  3. 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)

  4. 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

  5. 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.

  6. 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

  7. 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.)

  8. 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

  9. IRMA iterative relaxation matrix approach for NMR structure determination application to DNA fragments

    International Nuclear Information System (INIS)

    Koning, M.M.G.

    1990-01-01

    The subject of this thesis is the structure determination of DNA molecules in solution with the use of NMR. For this purpose a new relaxation matrix approach is introduced. The emphasis is on the interpretation of nuclear Overhauser effects (NOEs) in terms of proton-proton distances and related three dimensional structures. The DNA molecules studied are obligonucleotides, unmodifief as well as modified molecules bu UV radiation. From comparison with unmodified molecules it turned out that UV irradiation scarcely influences the helical structure of the DNA string. At one place of the string a nucleotide is rotated towards the high-ANTI conformation which results in a slight unwinding of the DNA string but sufficient for blocking of the normal reading of genetic information. (H.W.). 456 refs.; 50 figs.; 30 tabs

  10. Purification and primary structure determination of human lysosomal dipeptidase.

    Science.gov (United States)

    Dolenc, Iztok; Mihelic, Marko

    2003-02-01

    The lysosomal metallopeptidase is an enzyme that acts preferentially on dipeptides with unsubstituted N- and C-termini. Its activity is highest in slightly acidic pH. Here we describe the isolation and characterization of lysosomal dipeptidase from human kidney. The isolated enzyme has the amino-terminal sequence DVAKAIINLAVY and is a homodimer with a molecular mass of 100 kDa. So far no amino acid sequence has been determined for this metallopeptidase. The complete primary structure as deduced from the nucleotide sequence revealed that the isolated dipeptidase is similar to blood plasma glutamate carboxypeptidase.

  11. Structure determination of spider silk from X-ray images

    Energy Technology Data Exchange (ETDEWEB)

    Ulrich, Stephan; Zippelius, Annette [Universitaet Goettingen, Institut fuer Theoretische Physik (Germany); Meling, Martin [Max-Planck-Institut fuer biophysikalische Chemie, Goettingen (Germany); Glisovic, Anja; Salditt, Tim [Universitaet Goettingen, Institut fuer Roentgenphysik (Germany)

    2008-07-01

    Spider silk consists of interconnected crystallites, which are typically aligned along the fiber axis. We present a method to systematically determine the structure of these crystallites. Hereby we introduce a model that calculates the scattering function G(q) which is fitted to the measured X-ray image (silk from nephila clavipes). With it, the crystallites' size, the constitution and dimensions of their unit cell, as well as their tilt with respect to the fiber axis is identified, and furthermore the effect of coherent scattering from different crystallites is investigated. The shown methods and the presented model can easily be generalized to a wide class of composite materials.

  12. Shallow lunar structure determined from the passive seismic experiment

    International Nuclear Information System (INIS)

    Nakamura, Y.; Dorman, J.; Duennebier, F.; Lammlein, D.; Latham, G.

    1975-01-01

    Data relevant to the shallow structure of the Moon obtained at the Apollo seismic stations are compared with previously published results of the active seismic experiments. It is concluded that the lunar surface is covered by a layer of low seismic velocity (Vsub(p) approximately equal to 100 ms -1 ), which appears to be equivalent to the lunar regolith defined previously by geological observations. This layer is underlain by a zone of distinctly higher seismic velocity at all of the Apollo landing sites. The regolith thicknesses at the Apollo 11, 12, and 15 sites are estimated from the shear-wave resonance to be 4.4, 3.7, and 4.4m, respectively. These thicknesses and those determined at the other Apollo sites by the active seismic experiments appear to be correlated with the age determinations and the abundances of extra-lunar components at the sites. (Auth.)

  13. Potentiometric titration for determining the composition and stability of metal(II) alginates and pectinates in aqueous solutions

    Science.gov (United States)

    Kaisheva, N. Sh.; Kaishev, A. Sh.

    2015-07-01

    The compositions and stabilities of Cu2+, Mn2+, Pb2+, Ca2+, Zn2+, Cd2+, Co2+, and Ni2+ alginates and pectinates are determined in aqueous solutions via titrimetry and potentiometry with calculations performed using Bjerrum's method, the curve intersection technique, and the equilibrium shift method. It is found that the interaction between Cu2+ and polyuronides is a stepwise process and, depending on the ligand concentration and the method of determination, Cu2+ alginate can be characterized by its ML, ML2, and ML3 compositions (where M is the metal ion and L is the structural unit of polyuronide) and stability constants logβ = 2.65, 5.00-5.70, and 7.18-7.80, respectively. The compositions of Cu2+ pectinates are ML and ML2 with logβ = 3.00 and 7.64-7.94, respectively. It is concluded that Pb2+, Ca2+, Mn2+, Zn2+, Cd2+, Co2+, and Ni2+ ions form only alginates and pectinates of ML2 composition with logβ values of 3.45 (Pb2+ alginate), 2.20 (Ca2+ alginate), 1.06 (Mn2+ alginate), 3.51 (Pb2+ pectinate), 2.35 (Ca2+ pectinate), and 1.24 (Mn2+ pectinate). The pectinates are shown to be more stable than the alginates, the most stable compounds being those formed by polyuronides and Cu2+. The least stable are those with Mn2+.

  14. 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.

  15. 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)

  16. 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)

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.)

  2. Determination of total and extractable hydrogen peroxide in organic and aqueous solutions of uranyl nitrate

    International Nuclear Information System (INIS)

    Goodall, Ph.

    1999-01-01

    The development of a spectrophotometric method for the determination of hydrogen peroxide in uranyl nitrate solutions is reported. The method involves the measurement of the absorbance at 520 mm of a vanadyl peroxide species. This species was formed by the addition of a reagent consisting of vanadium (V) (50 mmol x dm -3 ) in dilute sulphuric acid (2 mol x dm -3 H 2 SO 4 ). This reagent, after dilution, was also used as an extractant for organic phase samples. The method is simple and robust and tolerant of nitric acid and U(VI). Specificity and accuracy were improved by the application of solid phase extraction techniques to remove entrained organic solvents and Pu(VI). Reverse phase solid phase extraction was used to clean-up aqueous samples or extracts which were contaminated with entrained solvent. A solid phase extraction system based upon an extraction chromatography system was used to remove Pu(IV). Detection limits of 26 μmol x dm -3 (0.88 μg x cm -3 ) or 7 μmol x dm -3 (0.24 μg x cm -3 ) for, respectively, a 1 and 4 cm path length cell were obtained. Precisions of RSD = 1.4% and 19.5% were obtained at the extremes of the calibration curve (5 mmol x dm -3 and 50 μmol x dm -3 H 2 O 2 , 1 cm cell). The introduction of the extraction and clean-up stages had a negligible effect upon the precision of the determination. The stability of an organic phase sample was tested and no loss of analyte could be discerned over a period of at least 5 days. (author)

  3. Development of a method to determine the total C-14 content in saturated salt solutions

    International Nuclear Information System (INIS)

    Lucks, C.; Prautsch, C.

    2016-01-01

    This two-step method described here for the determination of the total carbon-14 content in saturated salt solutions is divided in the analysis of the carbon-14 in the evaporable and the non-evaporable fraction. After driving off the inorganic carbon by acidification, the volatile carbon compounds and volatile decomposition products follow with rising temperature inside the sample vessel in a mild stream of oxygen to a tube furnace equipped with CuO catalyst for oxidizing the carbon compounds to CO 2 at a temperature of 800 C. Water is condensed out with an intensive condenser and the released CO 2 is absorbed in a wash bottle filled with sodium hydroxide. Similarly, an aliquot of the evaporation residue is put in the first zone of the tube furnace during the second step of the analysis. After heating the catalyst in the second zone of the furnace to 800 C the residue is heated stepwise to 800 C. By proceeding in this way, the non-volatile compounds are decomposed or oxidised in the oxygen stream and finally completely oxidized by the aid of the catalyst. The released CO 2 is again absorbed in another wash bottle. The carbonate of each fraction is then precipitated as BaCO 3 separately. Finally, the precipitate is washed, dried, finely grounded and covered with toluene scintillation cocktail for measurement in a LSC. The detection limit is about 0,2 Bq/l for a sample volume of 250 ml.

  4. An algorithm for determining the K-best solutions of the one-dimensional Knapsack problem

    Directory of Open Access Journals (Sweden)

    Horacio Hideki Yanasse

    2000-06-01

    Full Text Available In this work we present an enumerative scheme for determining the K-best solutions (K > 1 of the one dimensional knapsack problem. If n is the total number of different items and b is the knapsack's capacity, the computational complexity of the proposed scheme is bounded by O(Knb with memory requirements bounded by O(nb. The algorithm was implemented in a workstation and computational tests for varying values of the parameters were performed.Neste trabalho apresenta-se um esquema enumerativo para se determinar as K-melhores (K > 1 soluções para o problema da mochila unidimensional. Se n é o número total de itens diferentes e b é a capacidade da mochila, a complexidade computacional do esquema proposto é limitado por O(Knb. O algoritmo foi implementado em uma estação de trabalho e testes computacionais foram realizados variando-se diferentes parâmetros do problema.

  5. Determination of thermodynamic parameters of Cr(VI) adsorption from aqueous solution onto Agave lechuguilla biomass

    Energy Technology Data Exchange (ETDEWEB)

    Romero-Gonzalez, J. [Environmental Science and Engineering, University of Texas at El Paso, El Paso, TX 79968 (United States); Peralta-Videa, J.R. [Department of Chemistry, University of Texas at El Paso, El Paso, TX 79968 (United States); Rodriguez, E. [Environmental Science and Engineering, University of Texas at El Paso, El Paso, TX 79968 (United States); Ramirez, S.L. [Department of Chemistry, University of Texas at El Paso, El Paso, TX 79968 (United States); Gardea-Torresdey, J.L. [Environmental Science and Engineering, University of Texas at El Paso, El Paso, TX 79968 (United States) and Department of Chemistry, University of Texas at El Paso, El Paso, TX 79968 (United States)]. E-mail: jgardea@utep.edu

    2005-04-15

    The temperature dependence of the Cr(VI) bioadsorption and its possible reduction to Cr(III) by Agave lechuguilla biomass were studied. The experimental data obtained in batch experiments at different temperatures were fitted to the Langmuir and Freundlich isotherms to obtain the characteristic parameters of each model. The adsorption equilibrium data fitted well with the Freundlich model. The average model parameters calculated from Freundlich's isotherms (adsorption capacity K{sub F} = 4 . 10{sup -2} mol . g{sup -1} and an average adsorption intensity value n = 13.07) showed that A. lechuguilla can be considered as an effective biomaterial for Cr(VI) removal from aqueous solution. Thermodynamic parameters ({delta}G{sup .}, {delta}H{sup .}, and {delta}S{sup .}) for Cr(VI) adsorption determined in the temperature range from (283 to 313) K suggest that a portion of Cr(VI) may be bound to functional groups on the surface of the adsorbent and then reduced to Cr(III). Additionally, the parameters of the Dubinin-Radushkevick equation indicated that the sorption of chromium species onto lechuguilla biomass mainly proceeds through binding surface functional groups.

  6. Chemical aspects of the precise and accurate determination of uranium and plutonium from nuclear fuel solutions

    International Nuclear Information System (INIS)

    Heinonen, O.J.

    1981-01-01

    A method for the simultaneous or separate determination of uranium and plutonium has been developed. The method is based on the sorption of uranium and plutonium as their chloro complexes on Dowex 1x10 column. When separate uranium and plutonium fractions are desired, plutonium ions are reduced to Pu (III) and eluted, after which the uranium ions are eluted with dilute HCl. Simultaneous stripping of a mass ratio U/Pu approximately 1 fraction for mass spectrometric measurements is achieved by proper choice of eluant HC1 concentration. Special attention was paid to the obtaining of americium free plutonium fractions. The distribution coefficient measurements showed that at 12.5-M HCl at least 30 % of americium ions formed anionic chloro complexes. The chemical aspects of isotopic fractionation in a multiple filament thermal ionization source were also investigated. Samples of uranium were loaded as nitrates, chlorides, and sulphates and the dependence of the measured uranium isotopic ratios on the chemical form of the loading solution as well as on the filament material was studied. Likewise the dependence of the formation of uranium and its oxide ions on various chemical and instrumental conditions was investigated using tungsten and rhenium filaments. Systematic errors arising from the chemical conditions are compared with errors arising from the automatic evaluation of of spectra. (author)

  7. Determination of Nd3+ Ions in Solution Samples by a Coated Wire Ion-Selective Sensor

    Directory of Open Access Journals (Sweden)

    Hassan Ali Zamani

    2012-01-01

    Full Text Available A new coated wire electrode (CWE using 5-(methylsulfanyl-3-phenyl-1H-1,2,4-triazole (MPT as an ionophore has been developed as a neodymium ion-selective sensor. The sensor exhibits Nernstian response for the Nd3+ ions in the concentration range of 1.0×10−6-1.0×10−2 M with detection limit of 3.7×10−7 M. It displays a Nernstian slope of 20.2±0.2 mV/decade in the pH range of 2.7–8.1. The proposed sensor also exhibits a fast response time of ∼5 s. The sensor revealed high selectivity with respect to all common alkali, alkaline earth, transition and heavy metal ions, including members of the lanthanide family other than Nd3+. The electrode was used as an indicator electrode in the potentiometric titration of Nd(III ions with EDTA. The electrode was also employed for the determination of the Nd3+ ions concentration in water solution samples.

  8. 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...

  9. 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...

  10. 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...

  11. 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...

  12. Simple surface structure determination from Fourier transforms of angle-resolved photoemission extended fine structure

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Y. [Pennsylvania State Univ., University Park, PA (United States)]|[Lawrence Berkeley Lab., CA (United States); Shirley, D.A. [Pennsylvania State Univ., University Park, PA (United States)

    1995-02-01

    The authors show by Fourier analyses of experimental data, with no further treatment, that the positions of all the strong peaks in Fourier transforms of angle-resolved photoemission extended fine structure (ARPEFS) from adsorbed surfaces can be explicitly predicted from a trial structure with an accuracy of about {+-} 0.3 {angstrom} based on a single-scattering cluster model together with the concept of a strong backscattering cone, and without any additional analysis. This characteristic of ARPEFS Fourier transforms can be developed as a simple method for determining the structures of adsorbed surfaces to an accuracy of about {+-} 0.1 {angstrom}.

  13. Method of simultaneous continuous determination of transfer rates of iron and chromium into solution during Fe-Cr alloys dissolution

    International Nuclear Information System (INIS)

    Shirinov, T.I.; Florianovich, G.M.; Skuratnik, Ya.B.

    1978-01-01

    Radiometry method of simultaneous continuous registration of transfer rates of iron and chromium into solution from Fe-Cr alloys with various composition has been developed. Using gamma-spectrometer components of Fe-Cr alloys can be determined with high sensitivity in separate samples according to Fe 59 and Cr 51 radioactive labels, obtained by neutron activation. The above method is applied to estimate Fe and Cr transfer rates into H 2 SO 4 solution at the temperature of 50 deg from Fe - 28% Cr alloy during its active dissolution. It is established, that beginning with some seconds of alloy and solution contact, its components transfer into the solution in the same composition, as in the alloy. The method enables to determine Fe with the accuracy of up to 5% and Cr with that of up to 10%

  14. 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.

  15. Modeling, estimation and identification methods for static shape determination of flexible structures. [for large space structure design

    Science.gov (United States)

    Rodriguez, G.; Scheid, R. E., Jr.

    1986-01-01

    This paper outlines methods for modeling, identification and estimation for static determination of flexible structures. The shape estimation schemes are based on structural models specified by (possibly interconnected) elliptic partial differential equations. The identification techniques provide approximate knowledge of parameters in elliptic systems. The techniques are based on the method of maximum-likelihood that finds parameter values such that the likelihood functional associated with the system model is maximized. The estimation methods are obtained by means of a function-space approach that seeks to obtain the conditional mean of the state given the data and a white noise characterization of model errors. The solutions are obtained in a batch-processing mode in which all the data is processed simultaneously. After methods for computing the optimal estimates are developed, an analysis of the second-order statistics of the estimates and of the related estimation error is conducted. In addition to outlining the above theoretical results, the paper presents typical flexible structure simulations illustrating performance of the shape determination methods.

  16. Application of in situ diffraction in high-throughput structure determination platforms.

    Science.gov (United States)

    Aller, Pierre; Sanchez-Weatherby, Juan; Foadi, James; Winter, Graeme; Lobley, Carina M C; Axford, Danny; Ashton, Alun W; Bellini, Domenico; Brandao-Neto, Jose; Culurgioni, Simone; Douangamath, Alice; Duman, Ramona; Evans, Gwyndaf; Fisher, Stuart; Flaig, Ralf; Hall, David R; Lukacik, Petra; Mazzorana, Marco; McAuley, Katherine E; Mykhaylyk, Vitaliy; Owen, Robin L; Paterson, Neil G; Romano, Pierpaolo; Sandy, James; Sorensen, Thomas; von Delft, Frank; Wagner, Armin; Warren, Anna; Williams, Mark; Stuart, David I; Walsh, Martin A

    2015-01-01

    Macromolecular crystallography (MX) is the most powerful technique available to structural biologists to visualize in atomic detail the macromolecular machinery of the cell. Since the emergence of structural genomics initiatives, significant advances have been made in all key steps of the structure determination process. In particular, third-generation synchrotron sources and the application of highly automated approaches to data acquisition and analysis at these facilities have been the major factors in the rate of increase of macromolecular structures determined annually. A plethora of tools are now available to users of synchrotron beamlines to enable rapid and efficient evaluation of samples, collection of the best data, and in favorable cases structure solution in near real time. Here, we provide a short overview of the emerging use of collecting X-ray diffraction data directly from the crystallization experiment. These in situ experiments are now routinely available to users at a number of synchrotron MX beamlines. A practical guide to the use of the method on the MX suite of beamlines at Diamond Light Source is given.

  17. Calibration of X-ray densitometers for the determination of uranium and plutonium concentrations in reprocessing input and product solutions

    International Nuclear Information System (INIS)

    Ottmar, H.; Eberle, H.; Michel-Piper, I.; Kuhn, E.; Johnson, E.

    1985-11-01

    In June 1985 a calibration exercise has been carried out, which included the calibration of the KfK K-Edge Densitometer for uranium assay in the uranium product solutions from reprocessing, and the calibration of the Hybrid K-Edge/K-XRF Instrument for the determination of total uranium and plutonium in reprocessing input solutions. The calibration measuremnts performed with the two X-ray densitometers are described and analyzed, and calibration constants are evaluated from the obtained results. (orig.)

  18. 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.

  19. 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).

  20. Opticofiber photoacoustic spectrometry in single-ray two-cell grouping for analytical determination of actinoids in solutions of reprocessing

    International Nuclear Information System (INIS)

    Yin'kov, S.I.; Myasoedov, B.F.; Kikhara, T.; Fuine, S.; Maeda, M.

    1996-01-01

    Single-ray two-cell version of photoacoustic spectrometry with laser excitation (Laser Induced Photoacoustic Spectroscopy, LIPAS) for remote determination of actinoids ions in solutions is developed. The spectrometer characteristics were specified by means of uranium-containing solutions, including a great number of non-radioactive ions, the absorption bonds where of imitated the absorption of Pu(3) and Pu(4). The possibilities of the LIPAS technique were studied by analysis of ions, imitating plutonium within the range of 650-724 nm on synthetic solutions with high uranium(6) content and a great number of nonradioactive isotopes of fragmentation-type elements. 8 refs., 9 figs., 1 tab