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Sample records for lengths bond angles

  1. Kernel density estimation applied to bond length, bond angle, and torsion angle distributions.

    Science.gov (United States)

    McCabe, Patrick; Korb, Oliver; Cole, Jason

    2014-05-27

    We describe the method of kernel density estimation (KDE) and apply it to molecular structure data. KDE is a quite general nonparametric statistical method suitable even for multimodal data. The method generates smooth probability density function (PDF) representations and finds application in diverse fields such as signal processing and econometrics. KDE appears to have been under-utilized as a method in molecular geometry analysis, chemo-informatics, and molecular structure optimization. The resulting probability densities have advantages over histograms and, importantly, are also suitable for gradient-based optimization. To illustrate KDE, we describe its application to chemical bond length, bond valence angle, and torsion angle distributions and show the ability of the method to model arbitrary torsion angle distributions.

  2. Exact and efficient calculation of Lagrange multipliers in biological polymers with constrained bond lengths and bond angles: proteins and nucleic acids as example cases.

    Science.gov (United States)

    García-Risueño, Pablo; Echenique, Pablo; Alonso, J L

    2011-11-15

    To accelerate molecular dynamics simulations, it is common to impose holonomic constraints on the hardest degrees of freedom. In this way, the time step used to integrate the equations of motion can be increased, thereby allowing longer total simulation times. The imposition of such constraints results in an aditional set of N(c) equations (the equations of constraint) and unknowns (their associated Lagrange multipliers), whose solution is closely related to any algorithm implementing the constraints in Euclidean coordinates. In this work, it is shown that, due to the essentially linear structure of typical biological polymers the algebraic equations that need to be solved involve a matrix which is not only sparse, but also banded if the constraints are indexed in a skilful way. This allows the Lagrange multipliers to be obtained through a noniterative procedure, which can be considered exact up to machine precision, and which takes O(N(c)) operations, instead of the usual O(N c3) for generic molecular systems. We develop the formalism, and describe the appropriate indexing for a number of model molecules. Finally, we provide a numerical example of the technique in a series of polyalanine peptides of different lengths. Although a use of the Lagrange multipliers without any modification in the solution of the underlying ordinary differential equations yields unstable integration algorithms, the central role of these quantities makes their efficient calculation useful for the improvement of methods that correctly enforce the exact satisfaction of the constraints at each time step. We provide several examples of this. Copyright © 2011 Wiley Periodicals, Inc.

  3. Contact Angle Measurement of Small Capillary Length Liquid in Super-repelled State.

    Science.gov (United States)

    Liu, Tingyi Leo; Kim, Chang-Jin Cj

    2017-04-07

    The difficulty of measuring very large contact angles (>150 degrees) has become more relevant with the increased popularity of super-repellent surfaces. Measurement is more difficult for dynamic contact angles, for which theoretical profiles do not fit well, and small capillary length liquids, whose sessile droplets sag by gravity. Here, we expand the issue to the limit by investigating dynamic contact angles of liquids with an extremely small capillary length (contact angles can be measured with a consistent accuracy despite their vastly different capillary lengths if one keeps the lens magnification inversely proportional to the capillary length. Verifying the droplet equator height is a key parameter, we propose a new Bond number defined by the equator height and optical resolution to represent the measurement accuracy of large contact angles. Despite negligible improvement for most liquids today, the proposed approach teaches how to measure very large contact angles with consistent accuracy when any of the liquids in consideration has a capillary length below 1.0 mm.

  4. Bond lengths in organic and metal-organic compounds revisited: X-H bond lengths from neutron diffraction data.

    Science.gov (United States)

    Allen, Frank H; Bruno, Ian J

    2010-06-01

    The number of structures in the Cambridge Structural Database (CSD) has increased by an order of magnitude since the preparation of two major compilations of standard bond lengths in mid-1985. It is now of interest to examine whether this huge increase in data availability has implications for the mean bond-length values published in the late 1980s. Those compilations reported mean X-H bond lengths derived from rather sparse information and for rather few chemical environments. During the intervening years, the number of neutron studies has also increased, although only by a factor of around 2.25, permitting a new analysis of X-H bond-length distributions for (a) organic X = C, N, O, B, and (b) a variety of terminal and homometallic bridging transition metal hydrides. New mean values are reported here and are compared with earlier results. These new overall means are also complemented by an analysis of X-H distances at lower temperatures (T chemical environments for which statistically acceptable mean X-H bond lengths can be obtained, although values from individual structures are also collated to further extend the chemical range of this compilation. Updated default 'neutron-normalization' distances for use in hydrogen-bond and deformation-density studies are also proposed for C-H, N-H and O-H, and the low-temperature analysis provides specific values for certain chemical environments and hybridization states of X.

  5. Extreme oxatriquinanes and a record C-O bond length

    Science.gov (United States)

    Gunbas, Gorkem; Hafezi, Nema; Sheppard, William L.; Olmstead, Marilyn M.; Stoyanova, Irini V.; Tham, Fook S.; Meyer, Matthew P.; Mascal, Mark

    2012-12-01

    Oxatriquinanes are fused, tricyclic oxonium ions that are known to have exceptional stability compared to simple alkyl oxonium salts. C-O bonds in ethers are generally ˜1.43 Å in length, but oxatriquinane has been found to have C-O bond lengths of 1.54 Å. A search of the Cambridge Structural Database turned up no bona fide C-O bond length exceeding this value. Computational modelling of oxatriquinane alongside other alkyl oxonium ions indicated that the electronic consequences of molecular strain were primarily responsible for the observed bond elongation. We also show that substitution of the oxatriquinane ring system with alkyl groups of increasing steric demand pushes the C-O bond to unheard of distances, culminating in a tert-butyl derivative at a predicted 1.60 Å. Chemical synthesis and an X-ray crystallographic study of these compounds validated the results of the modelling work and, finally, an extraordinary 1.622 Å C-O bond was observed in 1,4,7-tri-tert-butyloxatriquinane.

  6. Anatomy of Bond Formation. Bond Length Dependence of the Extent of Electron Sharing in Chemical Bonds

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert; Cooper, D.

    2005-01-01

    Roč. 727, 1-3 (2005), s. 133-138 ISSN 0166-1280 R&D Projects: GA AV ČR(CZ) IAA4072403 Institutional research plan: CEZ:AV0Z40720504 Keywords : electron sharing * chemical bonds Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.045, year: 2005

  7. Bond-length fluctuations in the copper oxide superconductors

    CERN Document Server

    Goodenough, J B

    2003-01-01

    Superconductivity in the copper oxides occurs at a crossover from localized to itinerant electronic behaviour, a transition that is first order. A spinodal phase segregation is normally accomplished by atomic diffusion; but where it occurs at too low a temperature for atomic diffusion, it may be realized by cooperative atomic displacements. Locally cooperative, fluctuating atomic displacements may stabilize a distinguishable phase lying between a localized-electron phase and a Fermi-liquid phase; this intermediate phase exhibits quantum-critical-point behaviour with strong electron-lattice interactions making charge transport vibronic. Ordering of the bond-length fluctuations at lower temperatures would normally stabilize a charge-density wave (CDW), which suppresses superconductivity. It is argued that in the copper oxide superconductors, crossover occurs at an optimal doping concentration for the formation of ordered two-electron/two-hole bosonic bags of spin S = 0 in a matrix of localized spins; the correl...

  8. The Influences of Overlap Length, Bond Line Thickness and Pretreatmant on the Mechanical Properties of Adhesives : Focussing on Bonding Glass

    NARCIS (Netherlands)

    Vervloed, J.; Kwakernaak, A.; Poulis, H.

    2008-01-01

    This paper focuses on the influences of overlap length, bond line thickness and pretreatment on the mechanical properties of adhesive bonds. In order to determine the bond strength, lap shear tests were performed. The researched adhesives are a 2 component epoxy and MS polymer. The smallest overlap

  9. Bond length deviation in CuZr metallic glasses

    Science.gov (United States)

    Peng, Chuan-Xiao; Şopu, Daniel; Song, Kai-Kai; Zhang, Zhen-Ting; Wang, Li; Eckert, Jürgen

    2017-11-01

    We define a structural parameter, called atomic bond length deviation (BL Di ), to characterize structural heterogeneity of CuZr melt and metallic glass (MG). Molecular dynamics simulations have been performed to explore the average BL Di of the system evolution with temperature during C u64Z r36 and C u50Z r50 MGs formation and the correlation between BL Di and thermal relaxation/local atomic shear strain upon compressive loading. The results indicate that BL Di contains both symmetrical characteristic and volumetric information of the short-range order clusters while symmetry seems to play a more important role in relaxation and deformation events; the fast decreasing of average BL Di near above the glass transition temperature Tg with decreasing temperature corresponds to the sharp increase of the number of full icosahedra while the shear transformation zones or single jump events have a high propensity to originate from those regions with the higher BL Di clusters. Additionally, the system average BL Di can also be accessed experimentally, through the radial distribution function.

  10. Bond Lengths and Bond Strengths in Weak and Strong Chemisorption: N2, CO, and CO/H on Nickel Surfaces

    OpenAIRE

    Sayago, David I.; Hoeft, Jon T.; Polcik, Martin; Kittel, Martin; Toomes, Rachel L.; Robinson, J.; Woodruff, David Phillip; Pascal, Mathieu; Lamont, Christine L.A.; Nisbet, Gareth

    2003-01-01

    New chemical-state-specific scanned-energy mode photoelectron diffraction experiments and density functional theory calculations, applied to CO, CO/H, and N2 adsorption on Ni(100), show that chemisorption bond length changes associated with large changes in bond strength are small, but those associated with changes in bond order are much larger, and are similar to those found in molecular systems. Specifically, halving the bond strength of atop CO to Ni increases the Ni-C distance by 0.06 Å...

  11. Ergonomics study on the handle length and lift angle for the culinary spatula.

    Science.gov (United States)

    Wu, Swei-Pi; Hsieh, Chang-Sheng

    2002-09-01

    The culinary spatula (turning shovel) is one of the most common cooking tools used in the kitchen in Asia. However, the culinary spatula has seldom been ergonomically investigated. When a person uses a spatula to cook food, the operations involve repetitive bent-wrist motions, such as dorsiflexion, palmary flexion, and radial and ulnar deviations. These movements may cause cumulative trauma disorders in the upper extremities, and in particular carpal tunnel syndrome. A poorly designed culinary spatula will be ergonomically inefficient and cause injury to the hand and wrist. The purpose of this study was to investigate the effects of spatula handle length and lift angle on food-frying, food-turning, and food-shoveling performance. Eight female subjects were tested using 16 different culinary spatulas, with four different handle lengths (20, 25, 30 and 35 cm) and four different lift angles (15 degrees, 25 degrees, 35 degrees and 45 ). The criterion measures included cooking performance, and rating of perceived exertion. The subjects ranked their preference after all of the tasks in the tests were completed. The results showed that: (1) The handle length had a significant influence on the cooking performance, and rating of perceived exertion. The optimal handle lengths for frying food, turning food, and shoveling food were 20, 25 and 25 cm, respectively. (2) The lift angle significantly affected the cooking performance, and rating of perceived exertion. The optimal lift angles for frying food, turning food, and shoveling food were 15 degrees, 15 degrees and 25 degrees, respectively. (3) Both the handle length and lift angle had significant effects on subjective preference. For the handle length, the 20 cm length was the best. For the lift angle, the 25 angle was the best. (4) In general, a spatula with a 20 cm handle length and 25 degrees lift angle was the best. A spatula with a 25 cm handle length and 15 lift angle was the second most preferred. (5) However, to

  12. Analysis of surface bond lengths reported for chemisorption on metal surfaces

    Science.gov (United States)

    Mitchell, K. A. R.

    1985-01-01

    A review is given of bond length information available from the techniques of surface crystallography (particularly with LEED, SEXAFS and photoelectron diffraction) for chemisorption on well-defined surfaces of metals (M). For adsorbed main-group atoms (X), measured X-M interatomic distances for 38 combinations of X and M have been assessed with a bond order-bond length relation in combination with the Schomaker-Stevenson approach for determining single-bond lengths. When the surface bond orders are fixed primarily by the valency of X, this approach appears to provide a simple framework for predicing X-M surface bond lengths. Further, in cases where agreement has been reached from different surface crystallographic techniques, this framework has the potential for assessing refinements to the surface bonding model (e.g. in determining the roles of the effective surface valency of M, and of coordinate bonding and supplementary π bonding between X and M). Preliminary comparisons of structural data are also given for molecular adsorption (CO and ethylidyne) and for the chemisorption of other metal atoms.

  13. Effects of setting angle and chord length on performance of four blades bionic wind turbine

    Science.gov (United States)

    Yang, Z. X.; Li, G. S.; Song, L.; Bai, Y. F.

    2017-11-01

    With the energy crisis and the increasing environmental pollution, more and more efforts have been made about wind power development. In this paper, a four blades bionic wind turbine was proposed, and the outline of wind turbine was constructed by the fitted curve. This paper attempted to research the effects of setting angle and chord length on performance of four blades bionic wind turbine by computational fluid dynamics (CFD) simulation. The results showed that the setting angle and chord length of the bionic wind turbine has some significant effects on the efficiency of the wind turbine, and within the range of wind speed from 7 m/s to 15 m/s, the wind turbine achieved maximum efficiency when the setting angle is 31 degree and the chord length is 125 mm. The conclusion will work as a guideline for the improvement of wind turbine design

  14. Effects of Blade Discharge Angle, Blade Number and Splitter Blade Length on Deep Well Pump Performance

    OpenAIRE

    E. Korkmaz; M. Gölcü; C. Kurbanoğlu

    2017-01-01

    Impellers with splitter blades are used for pumps and compressors in the design of turbomachines. Design parameters such as the number of blades, blade discharge angle and impeller discharge diameter impact affect pump performance and energy consumption. In this study, the effect of the number of blades (z=5, 6, and 7), blade discharge angles (β2b=25, and β2b=35) and splitter blade lengths (40, 55, 70, and 85% of the main blade length) on Deep Well Pump (DWP) performance has been studied ex...

  15. Studying fractal geometry on submicron length scales by small-angle scattering

    International Nuclear Information System (INIS)

    Wong, P.; Lin, J.

    1988-01-01

    Recent studies have shown that internal surfaces of porous geological materials, such as rocks and lignite coals, can be described by fractals down to atomic length scales. In this paper, the basic properties of self-similar and self-affine fractals are reviewed and how fractal dimensions can be measured by small-angle scattering experiments are discussed

  16. Measurement of contact angles of microscopic droplets by focal length method.

    Science.gov (United States)

    Geiger, Daniel; Geiger, Kirsten; Neckernuss, Tobias; Marti, Othmar; Amirkhani, Masoud

    2017-08-01

    We present a method to measure contact angles of microscopic droplets with a conventional microscope that possesses a precision focus adjustment stage. The droplets are modeled as spherical caps that act as lenses. Their focal length is determined by measuring the distance from the substrate surface to the level where a sharp image of the aperture stop is observed. The lens diameter is found by edge detection of a microscope image of the microdroplets. The spherical cap model relates the focal length and diameter of such lenses to the contact angle of the used liquid with known refractive index. The measurement procedure was applied to condensed water droplets on a silicon substrate covered by its native oxide layer. The results are found to be in good agreement with conventional, goniometric sessile drop measurements of the advancing contact angle.

  17. Moment arms and lengths of human upper limb muscles as functions of joint angles.

    Science.gov (United States)

    Pigeon, P; Yahia, L; Feldman, A G

    1996-10-01

    Modeling of musculoskeletal structures requires accurate data on anatomical parameters such as muscle lengths (MLs), moment arms (MAs) and those describing the upper limb position. Using a geometrical model of planar arm movements with three degrees of freedom, we present, in an analytical form, the available information on the relationship between MAs and MLs and joint angles for thirteen human upper limb muscles. The degrees of freedom included are shoulder flexion/extension, elbow flexion/extension, and either wrist flexion/extension (the forearm in supination) or radial/ulnar deviation (the forearm in mid-pronation). Previously published MA/angle curves were approximated by polynomials. ML/angle curves were obtained by combining the constant values of MLs (defined by the distance between the origin and insertion points for a specific upper limb position) with a variable part obtained by multiplying the MA (joint radius) and the joint angle. The MAs of the prime wrist movers in radial/ulnar deviation were linear functions of the joint angle (R2 > or = 0.9954), while quadratic polynomials accurately described their MAs during wrist flexion/extensions. The relationship between MAs and the elbow angle was described by 2nd, 3rd or 5th-order polynomials (R2 > or = 0.9904), with a lesser quality of fit for the anconeus (R2 = 0.9349). In the full range of angular displacements, the length of wrist, elbow and shoulder muscles can change by 8.5, 55 and 200%, respectively.

  18. Change of bond length in free-energy simulations: Algorithmic improvements, but when is it necessary?

    Science.gov (United States)

    Wang, Lu; Hermans, Jan

    1994-06-01

    Various methods are compared for calculating the constraint free energy in simulations with change of bond lengths. Bond forces can be evaluated as restraint forces with the use of flexible bonds, and also, when bond lengths are held fixed, as constraint forces calculated either from SHAKE displacements, or else from Gauss' principle of least constraint, and these forces can then be used to calculate the potential of mean force or free energy for the bond length changes. An alternative is to use so-called mean-potential forces. Analysis of the equations derived from Gauss' principle shows that the constraint force (and also the restraint force) contain a ``dynamic'' term, that depends on the molecular motion and for simple molecules averages to 2 kT/r, where r is the bond length. Integration of this term, which is not present with use of the mean-potential force, or in a Monte Carlo simulation, gives a free energy that corresponds to the change in conformational entropy of two particles maintained at a certain distance, when this distance is changed. It is unnecessary to compute this free energy term by simulation, as was done in earlier work. The accuracy and precision of these methods, and of methods in which the bond lengths do not change, are tested in a series of model calculations of increasing complexity. First, the equivalence of these methods is tested in a model system with small molecules whose motion is maintained by Brownian dynamics, and which can be subjected to very simple external forces, in order to permit very long simulations. Second, a comparison is made of techniques for calculating free energy change with and without change of bond lengths, applied to the transformation of ethane into ethanol in water. A third test system is the conversion of an alanine residue into a serine residue in an α-helix in water. It is found that results are much improved if the ``vanishing'' atoms (in this case hydroxyl O and H) are coupled to a heat bath via

  19. Bond length contraction in Au nanocrystals formed by ion implantation into thin SiO2

    International Nuclear Information System (INIS)

    Kluth, P.; Johannessen, B.; Giraud, V.; Cheung, A.; Glover, C.J.; Azevedo, G. de M; Foran, G.J.; Ridgway, M.C.

    2004-01-01

    Au nanocrystals (NCs) fabricated by ion implantation into thin SiO 2 and annealing were investigated by means of extended x-ray absorption fine structure (EXAFS) spectroscopy and transmission electron microscopy. A bond length contraction was observed and can be explained by surface tension effects in a simple liquid-drop model. Such results are consistent with previous reports on nonembedded NCs implying a negligible influence of the SiO 2 matrix. Cumulant analysis of the EXAFS data suggests surface reconstruction or relaxation involving a further shortened bond length. A deviation from the octahedral closed shell structure is apparent for NCs of size 25 A

  20. Isotopic fractionation in proteins as a measure of hydrogen bond length

    Energy Technology Data Exchange (ETDEWEB)

    McKenzie, Ross H., E-mail: r.mckenzie@uq.edu.au [School of Mathematics and Physics, University of Queensland, Brisbane 4072 (Australia); Athokpam, Bijyalaxmi; Ramesh, Sai G. [Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560 012 (India)

    2015-07-28

    If a deuterated molecule containing strong intramolecular hydrogen bonds is placed in a hydrogenated solvent, it may preferentially exchange deuterium for hydrogen. This preference is due to the difference between the vibrational zero-point energy for hydrogen and deuterium. It is found that the associated fractionation factor Φ is correlated with the strength of the intramolecular hydrogen bonds. This correlation has been used to determine the length of the H-bonds (donor-acceptor separation) in a diverse range of enzymes and has been argued to support the existence of short low-barrier H-bonds. Starting with a potential energy surface based on a simple diabatic state model for H-bonds, we calculate Φ as a function of the proton donor-acceptor distance R. For numerical results, we use a parameterization of the model for symmetric O–H⋯O bonds [R. H. McKenzie, Chem. Phys. Lett. 535, 196 (2012)]. We consider the relative contributions of the O–H stretch vibration, O–H bend vibrations (both in plane and out of plane), tunneling splitting effects at finite temperature, and the secondary geometric isotope effect. We compare our total Φ as a function of R with NMR experimental results for enzymes, and in particular with an earlier model parametrization Φ(R), used previously to determine bond lengths.

  1. In vivo moment arm lengths for hip extensor muscles at different angles of hip flexion.

    Science.gov (United States)

    Németh, G; Ohlsén, H

    1985-01-01

    Moment arm lengths of three hip extensor muscles, the gluteus maximus, the hamstrings and the adductor magnus, were determined at hip flexion angles from 0 degrees to 90 degrees by combining data from ten autopsy specimens and from twenty patients, the latter examined by computed tomography. A straight-line muscle model for muscle force was used for the hamstrings and adductor magnus, and for the gluteus maximus a two-segment straight-line muscle force model was used. With the joint in its anatomical position the moment arm of the gluteus maximus to the bilateral motion axis averaged 79 mm, for the hamstrings 61 mm and for the adductor magnus 15 mm. The moment arm of gluteus maximus decreased with increasing hip flexion angle. The hamstrings showed an increase in moment arm length up to an average of 35 degrees hip flexion and then a decrease with increasing hip flexion angle. The corresponding figures for the adductor magnus moment arm showed an increase up to 75 degrees and then a decrease. Statistical analysis revealed significant differences in moment arm length between men and women.

  2. Magnetic alloy nanowire arrays with different lengths: Insights into the crossover angle of magnetization reversal process

    Energy Technology Data Exchange (ETDEWEB)

    Samanifar, S.; Alikhani, M. [Department of Physics, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of); Almasi Kashi, M., E-mail: almac@kashanu.ac.ir [Department of Physics, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of); Institute of Nanoscience and Nanotechnology, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of); Ramazani, A. [Department of Physics, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of); Institute of Nanoscience and Nanotechnology, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of); Montazer, A.H. [Institute of Nanoscience and Nanotechnology, University of Kashan, Kashan 87317-51167 (Iran, Islamic Republic of)

    2017-05-15

    Nanoscale magnetic alloy wires are being actively investigated, providing fundamental insights into tuning properties in magnetic data storage and processing technologies. However, previous studies give trivial information about the crossover angle of magnetization reversal process in alloy nanowires (NWs). Here, magnetic alloy NW arrays with different compositions, composed of Fe, Co and Ni have been electrochemically deposited into hard-anodic aluminum oxide templates with a pore diameter of approximately 150 nm. Under optimized conditions of alumina barrier layer and deposition bath concentrations, the resulting alloy NWs with aspect ratio and saturation magnetization (M{sub s}) up to 550 and 1900 emu cm{sup −3}, respectively, are systematically investigated in terms of composition, crystalline structure and magnetic properties. Using angular dependence of coercivity extracted from hysteresis loops, the reversal processes are evaluated, indicating non-monotonic behavior. The crossover angle (θ{sub c}) is found to depend on NW length and M{sub s}. At a constant M{sub s}, increasing NW length decreases θ{sub c}, thereby decreasing the involvement of vortex mode during the magnetization reversal process. On the other hand, decreasing M{sub s} decreases θ{sub c} in large aspect ratio (>300) alloy NWs. Phenomenologically, it is newly found that increasing Ni content in the composition decreases θ{sub c}. The angular first-order reversal curve (AFORC) measurements including the irreversibility of magnetization are also investigated to gain a more detailed insight into θ{sub c}. - Highlights: • Magnetic alloy NWs with aspect ratios up to 550 were fabricated into hard-AAO templates. • Morphology, composition, crystal structure and magnetic properties were investigated. • Angular dependence of coercivity was used to describe the magnetization reversal process. • The crossover angle of magnetization reversal was found to depend on NW length and M{sub s}.

  3. Doping and bond length contributions to Mn K-edge shift in La1 ...

    Indian Academy of Sciences (India)

    ... corresponds to the shift in the center of gravity of the unoccupied Mn 4-band contributing to the Mn K-absorption edge region. This correspondence is then used to separate the doping and size contributions to the edge shift due to variation in the number of electrons in valence band and Mn-O bond lengths, respectively, ...

  4. MRI Evaluation of Spinal Length and Vertebral Body Angle During Loading with a Spinal Compression Harness

    Science.gov (United States)

    Campbell, James A.; Hargens, Alan R.; Murthy, G.; Ballard, R. E.; Watenpaugh, D. E.; Hargens, Alan, R.; Sanchez, E.; Yang, C.; Mitsui, I.; Schwandt, D.; hide

    1998-01-01

    Weight bearing by the spinal column during upright posture often plays a role in the common problem of low back pain. Therefore, we developed a non-ferromagnetic spinal compression harness to enable MRI investigations of the spinal column during axial loading. Human subjects were fitted with a Nest and a footplate which were connected by adjustable straps to an analog load cell. MRI scans of human subjects (5 males and 1 female with age range of 27-53 yrs) during loaded and unloaded conditions were accomplished with a 1.5 Tesla GE Signa scanner. Studies of two subjects undergoing sequentially increasing spinal loads revealed significant decreases (r(sup 2) = 0.852) in spinal length between T4 and L5 culminating in a 1.5 to 2% length decrease during loading with 75% body weight. Sagittal vertebral body angles of four subjects placed under a constant 50% body weight load for one hour demonstrated increased lordotic and kyphotic curvatures. In the lumbar spine, the L2 vertebral body experienced the greatest angular change (-3 deg. to -5 deg.) in most subjects while in the thoracic spine, T4 angles increased from the unloaded state by +2 deg. to +9 deg. Overall, our studies demonstrate: 1) a progressive, although surprisingly small, decrease in spinal length with increasing load and 2) relatively large changes in spinal column angulation with 50% body weight.

  5. Bond lengths in Cd1-xZnxTe beyond linear laws revisited

    International Nuclear Information System (INIS)

    Koteski, V.; Haas, H.; Holub-Krappe, E.; Ivanovic, N.; Mahnke, H.-E.

    2004-01-01

    We have investigated the development of local bond lengths with composition in the Cd 1-x Zn x Te mixed system by measuring the fine structure in X-ray absorption (EXAFS) at all three constituent atoms. The bond strength is found to dominate over the averaging of the bulk so that the local bond length deviates only slightly from its natural value determined for the pure binary components ZnTe and CdTe, respectively. The deviations are significantly less than predicted by a simple radial force constant model for tetrahedrally co-ordinated binary systems, and the bond-length variation with concentration is significantly non-linear. For the second shell, bimodal anion-anion distances are found while the cation-cation distances can already be described by the virtual crystal approximation. In the diluted regime close to the end-point compounds, we have complemented our experimental work by ab initio calculations based on density functional theory with the WIEN97 program using the linearised augmented plane wave method. Equilibrium atomic lattice positions have been calculated for the substitutional isovalent metal atom in a 32-atom super cell, Zn in the CdTe lattice or Cd in the ZnTe lattice, respectively, yielding good agreement with the atomic distances as determined in our EXAFS experiments

  6. Modulation of Zn-C Bond Lengths Induced by Ligand Architecture in Zinc Carbatrane Compounds.

    Science.gov (United States)

    Ruccolo, Serge; Sattler, Wesley; Rong, Yi; Parkin, Gerard

    2016-11-09

    Bond lengths between pairs of atoms in covalent molecules are generally predicted well by the sum of their respective covalent radii, such that there are usually only small variations in related compounds. It is, therefore, significant that we have demonstrated that the incorporation of appropriately sized linkers between carbon and a metal center provides a means to modulate the length and nature of a metal-carbon interaction. Specifically, X-ray diffraction studies on a series of tris(1-methylimidazol-2-ylthio)methyl zinc complexes, [Titm Me ]ZnX, demonstrate how the Zn-C bond lengths are highly variable (2.17-2.68 Å) and are up to 0.67 Å longer than the average value listed in the Cambridge Structural Database (2.01 Å). Furthermore, density functional theory calculations on [Titm Me ]ZnCl demonstrate that the interaction is very flexible, such that either increasing or decreasing the Zn-C length from that in the equilibrium structure is associated with little energy change in comparison to that for other compounds with Zn-C bonds.

  7. Inter-tetrahedra bond angle of permanently densified silicas extracted from their Raman spectra

    Energy Technology Data Exchange (ETDEWEB)

    Hehlen, B, E-mail: bernard.hehlen@univ-montp2.f [Laboratoire des Colloides, Verres et Nanomateriaux, UMR 5587 CNRS and University of Montpellier II, F-34095 Montpellier (France)

    2010-01-20

    Relative Raman scattering intensities are obtained in three samples of vitreous silica of increasing density. The variation of the intensity upon densification is very different for bending and stretching modes. For the former we find a Raman coupling-to-light coefficient C{sub B}propor toomega{sup 2}. A comparative intensity and frequency dependence of the Raman spectral lines in the three glasses is performed. Provided the Raman spectra are normalized by C{sub B}, there exists a simple relation between the Si-O-Si bond angle and the frequency of all O-bending motions, including those of fourfold (n = 4) and threefold (n = 3) rings. For 20% densification we find a reduction of approx5.7 deg. of the maximum of the network angle distribution, a value in very close agreement with previous NMR experiments. The threefold and fourfold rings are weakly perturbed by the densification, with a bond angle reduction of approx0.5 deg. for the former.

  8. Phi ({Phi}) and psi ({Psi}) angles involved in malarial peptide bonds determine sterile protective immunity

    Energy Technology Data Exchange (ETDEWEB)

    Patarroyo, Manuel E., E-mail: mepatarr@gmail.com [Fundacion Instituto de Inmunologia de Colombia (FIDIC), Bogota (Colombia); Universidad Nacional de Colombia, Bogota (Colombia); Moreno-Vranich, Armando; Bermudez, Adriana [Fundacion Instituto de Inmunologia de Colombia (FIDIC), Bogota (Colombia)

    2012-12-07

    Highlights: Black-Right-Pointing-Pointer Phi ({Phi}) and psi ({Psi}) angles determine sterile protective immunity. Black-Right-Pointing-Pointer Modified peptide's tendency to assume a regular conformation related to a PPII{sub L}. Black-Right-Pointing-Pointer Structural modifications in mHABPs induce Ab and protective immunity. Black-Right-Pointing-Pointer mHABP backbone atom's interaction with HLA-DR{beta}1{sup Asterisk-Operator} is stabilised by H-bonds. -- Abstract: Modified HABP (mHABP) regions interacting with HLA-DR{beta}1{sup Asterisk-Operator} molecules have a more restricted conformation and/or sequence than other mHABPs which do not fit perfectly into their peptide binding regions (PBR) and do not induce an acceptable immune response due to the critical role of their {Phi} and {Psi} torsion angles. These angle's critical role was determined in such highly immunogenic, protection-inducing response against experimental malaria using the conformers (mHABPs) obtained by {sup 1}H-NMR and superimposed into HLA-DR{beta}1{sup Asterisk-Operator }-like Aotus monkey molecules; their phi ({Phi}) and psi ({Psi}) angles were measured and the H-bond formation between these molecules was evaluated. The aforementioned mHABP propensity to assume a regular conformation similar to a left-handed polyproline type II helix (PPII{sub L}) led to suggesting that favouring these conformations according to their amino acid sequence would lead to high antibody titre production and sterile protective immunity induction against malaria, thereby adding new principles or rules for vaccine development, malaria being one of them.

  9. Comparative study on direct and indirect bracket bonding techniques regarding time length and bracket detachment

    Directory of Open Access Journals (Sweden)

    Jefferson Vinicius Bozelli

    2013-12-01

    Full Text Available OBJECTIVE: The aim of this study was to assess the time spent for direct (DBB - direct bracket bonding and indirect (IBB - indirect bracket bonding bracket bonding techniques. The time length of laboratorial (IBB and clinical steps (DBB and IBB as well as the prevalence of loose bracket after a 24-week follow-up were evaluated. METHODS: Seventeen patients (7 men and 10 women with a mean age of 21 years, requiring orthodontic treatment were selected for this study. A total of 304 brackets were used (151 DBB and 153 IBB. The same bracket type and bonding material were used in both groups. Data were submitted to statistical analysis by Wilcoxon non-parametric test at 5% level of significance. RESULTS: Considering the total time length, the IBB technique was more time-consuming than the DBB (p < 0.001. However, considering only the clinical phase, the IBB took less time than the DBB (p < 0.001. There was no significant difference (p = 0.910 for the time spent during laboratorial positioning of the brackets and clinical session for IBB in comparison to the clinical procedure for DBB. Additionally, no difference was found as for the prevalence of loose bracket between both groups. CONCLUSION: the IBB can be suggested as a valid clinical procedure since the clinical session was faster and the total time spent for laboratorial positioning of the brackets and clinical procedure was similar to that of DBB. In addition, both approaches resulted in similar frequency of loose bracket.

  10. Effect of siloxane quantity and ph of silane coupling agents and contact angle of resin bonding agent on bond durability of resin cements to machinable ceramic.

    Science.gov (United States)

    Meng, Xiangfeng; Yoshida, Keiichi; Taira, Yohsuke; Kamada, Kohji; Luo, Xiaoping

    2011-02-01

    The aim of this study was to measure siloxane quantity, pH value, and resin wettability on ceramics silanized by five silane coupling agents, and to test the correlation of these parameters of silane coupling agents with bond durability between a machinable glass ceramic and resin cements. 1.5-mm-thick ceramic plates (ProCAD, Ivoclar Vivadent) were polished, cleaned, and bonded with ten combinations of five silane coupling agents (Monobond S [Ivoclar Vivadent], Rely X Ceramic Primer [3M], Clearfil Ceramic Primer [Kuraray], GC Ceramic Primer [GC], Porcelain Liner M [Sun Medical]) and two dual-curing resin cements (VariolinkII [VLII, Ivoclar Vivadent], Linkmax HV [LMHV, GC]). Their microshear bond strength was measured after 0, 10,000, and 30,000 thermal cycles. Siloxane quantity, pH value of silane coupling agents and contact angle of Heliobond (Ivoclar Vivadent) to silanized ceramic were measured using a FTIR spectrophotometer, pH-indicator strips, and a contact-angle meter, respectively. Bond strength data were analyzed by three-way ANOVA. For each cement, Pearson's correlation coefficient was calculated to analyze possible correlation between bond strength under different thermocycling conditions and absorbance peak of siloxane, pH value of silane coupling agents, and contact angle of resin to the silanized ceramic surface. The bond strength of ceramic was significantly influenced by the silane coupling agent and thermal cycles, not by resin cement. For both cements, only a negative correlation was found to be significant between the contact angle of resin to silanized ceramic surfaces and bond strength after 30,000 thermal cycles. The better the wettability of resin on different silanized ceramic surfaces could improve their bond durability.

  11. Bond between smooth prestressing wires and concrete : finite element model and transfer length analysis for pretensioned concrete crossties.

    Science.gov (United States)

    2014-04-03

    Pretensioned concrete ties are increasingly employed in railroad high speed : and heavy haul applications. The bond between prestressing wires or strands and : concrete plays an important role in determining the transfer length of pretensioned : conc...

  12. Non-destructive testing of full-length bonded rock bolts based on HHT signal analysis

    Science.gov (United States)

    Shi, Z. M.; Liu, L.; Peng, M.; Liu, C. C.; Tao, F. J.; Liu, C. S.

    2018-04-01

    Full-length bonded rock bolts are commonly used in mining, tunneling and slope engineering because of their simple design and resistance to corrosion. However, the length of a rock bolt and grouting quality do not often meet the required design standards in practice because of the concealment and complexity of bolt construction. Non-destructive testing is preferred when testing a rock bolt's quality because of the convenience, low cost and wide detection range. In this paper, a signal analysis method for the non-destructive sound wave testing of full-length bonded rock bolts is presented, which is based on the Hilbert-Huang transform (HHT). First, we introduce the HHT analysis method to calculate the bolt length and identify defect locations based on sound wave reflection test signals, which includes decomposing the test signal via empirical mode decomposition (EMD), selecting the intrinsic mode functions (IMF) using the Pearson Correlation Index (PCI) and calculating the instantaneous phase and frequency via the Hilbert transform (HT). Second, six model tests are conducted using different grouting defects and bolt protruding lengths to verify the effectiveness of the HHT analysis method. Lastly, the influence of the bolt protruding length on the test signal, identification of multiple reflections from defects, bolt end and protruding end, and mode mixing from EMD are discussed. The HHT analysis method can identify the bolt length and grouting defect locations from signals that contain noise at multiple reflected interfaces. The reflection from the long protruding end creates an irregular test signal with many frequency peaks on the spectrum. The reflections from defects barely change the original signal because they are low energy, which cannot be adequately resolved using existing methods. The HHT analysis method can identify reflections from the long protruding end of the bolt and multiple reflections from grouting defects based on mutations in the instantaneous

  13. Relation between frequency and H bond length in heavy water: Towards the understanding of the unusual properties of H bond dynamics in nanoporous media

    Energy Technology Data Exchange (ETDEWEB)

    Pommeret, Stanislas [CEA/Saclay, DSM/DRECAM/SCM URA 331 CNRS, Laboratoire de Radiolyse, F-91191 Gif-sur-Yvette (France); Leicknam, Jean-Claude; Bratos, Savo [Laboratoire de Physique Theorique de la Matiere Condensee, Universite Pierre et Marie Curie-Paris 6, UMR 7600 (CNRS), Paris (France); Musat, Raluca; Renault, Jean Philippe, E-mail: stanislas.pommeret@cea.f

    2009-06-01

    The published work on H bond dynamics mainly refers to diluted solutions HDO/D{sub 2}O rather than to normal water. The reasons for this choice are both theoretical and experimental. Mechanical isolation of the OH vibrator eliminating the resonant energy transfer makes it a better probe of the local H bond network, while the dilution in heavy water reduces the infrared absorption, which permits the use of thicker experimental cells. The isotopic substitution does not alter crucially the nature of the problem. The length r of an OH . . . O group is statistically distributed over a large interval comprised between 2.7 and 3.2 A with a mean value r{sub 0} = 2.86 A. Liquid water may thus be viewed as a mixture of hydrogen bonds of different length. Two important characteristics of hydrogen bonding must be mentioned. (i) The OH stretching vibrations are strongly affected by this interaction. The shorter the length r of the hydrogen bond, the strongest the H bond link and the lower is its frequency omega: the covalent OH bond energy is lent to the OH. . .O bond and reinforces the latter. A number of useful relationships between omega and r were published to express this correlation. The one adopted in our previous work is the relationship due to Mikenda. (ii) Not only the OH vibrations, but also the HDO rotations are influenced noticeably by hydrogen bonding. This is due to steric forces that hinder the HDO rotations. As they are stronger in short than in long hydrogen bonds, rotations are slower in the first case than in the second. This effect was only recently discovered, but its existence is hardly to be contested. In the present contribution, we want to revisit the relationship between the frequency of the OH vibrator and the distance OH. . .O.

  14. Relation between frequency and H bond length in heavy water: Towards the understanding of the unusual properties of H bond dynamics in nanoporous media

    International Nuclear Information System (INIS)

    Pommeret, Stanislas; Leicknam, Jean-Claude; Bratos, Savo; Musat, Raluca; Renault, Jean Philippe

    2009-01-01

    The published work on H bond dynamics mainly refers to diluted solutions HDO/D 2 O rather than to normal water. The reasons for this choice are both theoretical and experimental. Mechanical isolation of the OH vibrator eliminating the resonant energy transfer makes it a better probe of the local H bond network, while the dilution in heavy water reduces the infrared absorption, which permits the use of thicker experimental cells. The isotopic substitution does not alter crucially the nature of the problem. The length r of an OH . . . O group is statistically distributed over a large interval comprised between 2.7 and 3.2 A with a mean value r 0 = 2.86 A. Liquid water may thus be viewed as a mixture of hydrogen bonds of different length. Two important characteristics of hydrogen bonding must be mentioned. (i) The OH stretching vibrations are strongly affected by this interaction. The shorter the length r of the hydrogen bond, the strongest the H bond link and the lower is its frequency ω: the covalent OH bond energy is lent to the OH. . .O bond and reinforces the latter. A number of useful relationships between ω and r were published to express this correlation. The one adopted in our previous work is the relationship due to Mikenda. (ii) Not only the OH vibrations, but also the HDO rotations are influenced noticeably by hydrogen bonding. This is due to steric forces that hinder the HDO rotations. As they are stronger in short than in long hydrogen bonds, rotations are slower in the first case than in the second. This effect was only recently discovered, but its existence is hardly to be contested. In the present contribution, we want to revisit the relationship between the frequency of the OH vibrator and the distance OH. . .O.

  15. Phene synergism between root hair length and basal root growth angle for phosphorus acquisition.

    Science.gov (United States)

    Miguel, Magalhaes Amade; Postma, Johannes Auke; Lynch, Jonathan Paul

    2015-04-01

    Shallow basal root growth angle (BRGA) increases phosphorus acquisition efficiency by enhancing topsoil foraging because in most soils, phosphorus is concentrated in the topsoil. Root hair length and density (RHL/D) increase phosphorus acquisition by expanding the soil volume subject to phosphorus depletion through diffusion. We hypothesized that shallow BRGA and large RHL/D are synergetic for phosphorus acquisition, meaning that their combined effect is greater than the sum of their individual effects. To evaluate this hypothesis, phosphorus acquisition in the field in Mozambique was compared among recombinant inbred lines of common bean (Phaseolus vulgaris) having four distinct root phenotypes: long root hairs and shallow basal roots, long root hairs and deep basal roots, short root hairs and shallow basal roots, and short root hairs and deep basal roots. The results revealed substantial synergism between BRGA and RHL/D. Compared with short-haired, deep-rooted phenotypes, long root hairs increased shoot biomass under phosphorus stress by 89%, while shallow roots increased shoot biomass by 58%. Genotypes with both long root hairs and shallow roots had 298% greater biomass accumulation than short-haired, deep-rooted phenotypes. Therefore, the utility of shallow basal roots and long root hairs for phosphorus acquisition in combination is twice as large as their additive effects. We conclude that the anatomical phene of long, dense root hairs and the architectural phene of shallower basal root growth are synergetic for phosphorus acquisition. Phene synergism may be common in plant biology and can have substantial importance for plant fitness, as shown here. © 2015 American Society of Plant Biologists. All Rights Reserved.

  16. Models for mean bonding length, melting point and lattice thermal expansion of nanoparticle materials

    Energy Technology Data Exchange (ETDEWEB)

    Omar, M.S., E-mail: dr_m_s_omar@yahoo.com [Department of Physics, College of Science, University of Salahaddin-Erbil, Arbil, Kurdistan (Iraq)

    2012-11-15

    Graphical abstract: Three models are derived to explain the nanoparticles size dependence of mean bonding length, melting temperature and lattice thermal expansion applied on Sn, Si and Au. The following figures are shown as an example for Sn nanoparticles indicates hilly applicable models for nanoparticles radius larger than 3 nm. Highlights: ► A model for a size dependent mean bonding length is derived. ► The size dependent melting point of nanoparticles is modified. ► The bulk model for lattice thermal expansion is successfully used on nanoparticles. -- Abstract: A model, based on the ratio number of surface atoms to that of its internal, is derived to calculate the size dependence of lattice volume of nanoscaled materials. The model is applied to Si, Sn and Au nanoparticles. For Si, that the lattice volume is increases from 20 Å{sup 3} for bulk to 57 Å{sup 3} for a 2 nm size nanocrystals. A model, for calculating melting point of nanoscaled materials, is modified by considering the effect of lattice volume. A good approach of calculating size-dependent melting point begins from the bulk state down to about 2 nm diameter nanoparticle. Both values of lattice volume and melting point obtained for nanosized materials are used to calculate lattice thermal expansion by using a formula applicable for tetrahedral semiconductors. Results for Si, change from 3.7 × 10{sup −6} K{sup −1} for a bulk crystal down to a minimum value of 0.1 × 10{sup −6} K{sup −1} for a 6 nm diameter nanoparticle.

  17. Models for mean bonding length, melting point and lattice thermal expansion of nanoparticle materials

    International Nuclear Information System (INIS)

    Omar, M.S.

    2012-01-01

    Graphical abstract: Three models are derived to explain the nanoparticles size dependence of mean bonding length, melting temperature and lattice thermal expansion applied on Sn, Si and Au. The following figures are shown as an example for Sn nanoparticles indicates hilly applicable models for nanoparticles radius larger than 3 nm. Highlights: ► A model for a size dependent mean bonding length is derived. ► The size dependent melting point of nanoparticles is modified. ► The bulk model for lattice thermal expansion is successfully used on nanoparticles. -- Abstract: A model, based on the ratio number of surface atoms to that of its internal, is derived to calculate the size dependence of lattice volume of nanoscaled materials. The model is applied to Si, Sn and Au nanoparticles. For Si, that the lattice volume is increases from 20 Å 3 for bulk to 57 Å 3 for a 2 nm size nanocrystals. A model, for calculating melting point of nanoscaled materials, is modified by considering the effect of lattice volume. A good approach of calculating size-dependent melting point begins from the bulk state down to about 2 nm diameter nanoparticle. Both values of lattice volume and melting point obtained for nanosized materials are used to calculate lattice thermal expansion by using a formula applicable for tetrahedral semiconductors. Results for Si, change from 3.7 × 10 −6 K −1 for a bulk crystal down to a minimum value of 0.1 × 10 −6 K −1 for a 6 nm diameter nanoparticle.

  18. Increased hallux angle in children and its association with insufficient length of footwear: A community based cross-sectional study

    Directory of Open Access Journals (Sweden)

    Kundi Michael

    2009-12-01

    Full Text Available Abstract Background Wearing shoes of insufficient length during childhood has often been cited as leading to deformities of the foot, particularly to the development of hallux valgus disorders. Until now, these assumptions have not been confirmed through scientific research. This study aims to investigate whether this association can be statistically proven, and if children who wear shoes of insufficient length actually do have a higher risk of a more pronounced lateral deviation of the hallux. Methods 858 pre-school children were included in the study. The study sample was stratified by sex, urban/rural areas and Austrian province. The hallux angle and the length of the feet were recorded. The inside length of the children's footwear (indoor shoes worn in pre-school and outdoor shoes were assessed. Personal data and different anthropometric measurements were taken. The risk of hallux valgus deviation was statistically tested by a stepwise logistic regression analysis and the relative risk (odds ratio for a hallux angle ≥ 4 degrees was calculated. Results Exact examinations of the hallux angle could be conducted on a total of 1,579 individual feet. Only 23.9% out of 1,579 feet presented a straight position of the great toe. The others were characterized by lateral deviations (valgus position at different degrees, equalling 10 degrees or greater in 14.2% of the children's feet. 88.8% of 808 children examined wore indoor footwear that was of insufficient length, and 69.4% of 812 children wore outdoor shoes that were too short. A significant relationship was observed between the lengthwise fit of the shoes and the hallux angle: the shorter the shoe, the higher the value of the hallux angle. The relative risk (odds ratio of a lateral hallux deviation of ≥ 4 degrees in children wearing shoes of insufficient length was significantly increased. Conclusions There is a significant relationship between the hallux angle in children and footwear that is

  19. Increased hallux angle in children and its association with insufficient length of footwear: A community based cross-sectional study

    Science.gov (United States)

    2009-01-01

    Background Wearing shoes of insufficient length during childhood has often been cited as leading to deformities of the foot, particularly to the development of hallux valgus disorders. Until now, these assumptions have not been confirmed through scientific research. This study aims to investigate whether this association can be statistically proven, and if children who wear shoes of insufficient length actually do have a higher risk of a more pronounced lateral deviation of the hallux. Methods 858 pre-school children were included in the study. The study sample was stratified by sex, urban/rural areas and Austrian province. The hallux angle and the length of the feet were recorded. The inside length of the children's footwear (indoor shoes worn in pre-school and outdoor shoes) were assessed. Personal data and different anthropometric measurements were taken. The risk of hallux valgus deviation was statistically tested by a stepwise logistic regression analysis and the relative risk (odds ratio) for a hallux angle ≥ 4 degrees was calculated. Results Exact examinations of the hallux angle could be conducted on a total of 1,579 individual feet. Only 23.9% out of 1,579 feet presented a straight position of the great toe. The others were characterized by lateral deviations (valgus position) at different degrees, equalling 10 degrees or greater in 14.2% of the children's feet. 88.8% of 808 children examined wore indoor footwear that was of insufficient length, and 69.4% of 812 children wore outdoor shoes that were too short. A significant relationship was observed between the lengthwise fit of the shoes and the hallux angle: the shorter the shoe, the higher the value of the hallux angle. The relative risk (odds ratio) of a lateral hallux deviation of ≥ 4 degrees in children wearing shoes of insufficient length was significantly increased. Conclusions There is a significant relationship between the hallux angle in children and footwear that is too short in length. The

  20. Dependence of the length of the hydrogen bond on the covalent and cationic radii of hydrogen, and additivity of bonding distances

    Czech Academy of Sciences Publication Activity Database

    Heyrovská, Raji

    2006-01-01

    Roč. 432, č. 1-3 (2006), s. 348-351 ISSN 0009-2614 R&D Projects: GA MŠk(CZ) LC06035 Institutional research plan: CEZ:AV0Z50040507 Keywords : length of the hydrogen bond * ionic radius * Golden ratio Subject RIV: BO - Biophysics Impact factor: 2.462, year: 2006

  1. Incorporation of Hydrogen Bond Angle Dependency into the Generalized Solvation Free Energy Density Model.

    Science.gov (United States)

    Ma, Songling; Hwang, Sungbo; Lee, Sehan; Acree, William E; No, Kyoung Tai

    2018-03-30

    To describe the physically realistic solvation free energy surface of a molecule in a solvent, a generalized version of the solvation free energy density (G-SFED) calculation method has been developed. In the G-SFED model, the contribution from the hydrogen bond (HB) between a solute and a solvent to the solvation free energy was calculated as the product of the acidity of the donor and the basicity of the acceptor of an HB pair. The acidity and basicity parameters of a solute were derived using the summation of acidities and basicities of the respective acidic and basic functional groups of the solute, and that of the solvent was experimentally determined. Although the contribution of HBs to the solvation free energy could be evenly distributed to grid points on the surface of a molecule, the G-SFED model was still inadequate to describe the angle dependency of the HB of a solute with a polarizable continuum solvent. To overcome this shortcoming of the G-SFED model, the contribution of HBs was formulated using the geometric parameters of the grid points described in the HB coordinate system of the solute. We propose an HB angle dependency incorporated into the G-SFED model, i.e., the G-SFED-HB model, where the angular-dependent acidity and basicity densities are defined and parametrized with experimental data. The G-SFED-HB model was then applied to calculate the solvation free energies of organic molecules in water, various alcohols and ethers, and the log P values of diverse organic molecules, including peptides and a protein. Both the G-SFED model and the G-SFED-HB model reproduced the experimental solvation free energies with similar accuracy, whereas the distributions of the SFED on the molecular surface calculated by the G-SFED and G-SFED-HB models were quite different, especially for molecules having HB donors or acceptors. Since the angle dependency of HBs was included in the G-SFED-HB model, the SFED distribution of the G-SFED-HB model is well described

  2. The bond angle distribution and local coordination for silica glass under densification

    International Nuclear Information System (INIS)

    Hung, P K; Vinh, L T; Huy, N V

    2012-01-01

    We present a simulation of silica glass with density ranging from 2.53 to 3.49 g cm -3 using the molecular dynamics method. The simulation reveals that the density of constructed samples can be expressed by a linear function of fraction of units SiO x . As the density increases, the fraction of units SiO x and linkages OSi y significantly varies, but partial bond angle distributions (BAD) for SiO x , x = 4, 5, 6, and OSi y , y = 2, 3, are identical for all the obtained samples. This allows us to establish a simple relation between total BAD and fraction of SiO x or OSi y . The simulation shows good agreement between the simulation and calculation results for both Si-O-Si and O-Si-O BAD. Moreover, most Si atoms in the low-density sample belong to the perfect tetrahedron (PT), whereas they are mainly present in the distorted tetrahedron for the high-density sample. We also found a large cluster of PTs that are linked to each other via bridging oxygen. The largest cluster consists of 90% Si in the low-density sample and 39% Si in the high-density one. (paper)

  3. EFFECT OF END ANCHORAGE LENGTH AND STIRRUP RATIO ON BOND AND SHEAR CAPACITY OF CONCRETE BEAMS WITH NONMETALLIC REINFORCEMENT

    Directory of Open Access Journals (Sweden)

    RENDY THAMRIN

    2016-06-01

    Full Text Available This paper presents a study on the effect of end anchorage length and stirrup ratio on bond and shear capacity of concrete beams reinforced with Carbon Fiber Reinforced Polymer (CFRP bars. This study was carried out using test data on nine simply supported reinforced concrete beams with stirrups. The beams were subjected to two point monotonic loads and the test variables were the length of end anchorage and the stirrup ratio. Theoretical equations for calculating bond strength and shear capacity obtained from literature were applied and then compared with experimental values. Beams with inadequate end anchorage length showed premature bond failure even when there was sufficient stirrup ratio. Beams with adequate end anchorage length failed in shear or flexure modes depending on the stirrup ratio. A numerical model for bond stress and slip in response to pullout forces was also used to determine analytically the bond stress distributions along end anchorage. The behavior of tensile force acting on the stirrups was also examined. Finally, a simple model for predicting tension force acting on the stirrups was proposed.

  4. Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability.

    Science.gov (United States)

    Sigala, Paul A; Ruben, Eliza A; Liu, Corey W; Piccoli, Paula M B; Hohenstein, Edward G; Martínez, Todd J; Schultz, Arthur J; Herschlag, Daniel

    2015-05-06

    Hydrogen bonds profoundly influence the architecture and activity of biological macromolecules. Deep appreciation of hydrogen bond contributions to biomolecular function thus requires a detailed understanding of hydrogen bond structure and energetics and the relationship between these properties. Hydrogen bond formation energies (ΔGf) are enormously more favorable in aprotic solvents than in water, and two classes of contributing factors have been proposed to explain this energetic difference, focusing respectively on the isolated and hydrogen-bonded species: (I) water stabilizes the dissociated donor and acceptor groups much better than aprotic solvents, thereby reducing the driving force for hydrogen bond formation; and (II) water lengthens hydrogen bonds compared to aprotic environments, thereby decreasing the potential energy within the hydrogen bond. Each model has been proposed to provide a dominant contribution to ΔGf, but incisive tests that distinguish the importance of these contributions are lacking. Here we directly test the structural basis of model II. Neutron crystallography, NMR spectroscopy, and quantum mechanical calculations demonstrate that O-H···O hydrogen bonds in crystals, chloroform, acetone, and water have nearly identical lengths and very similar potential energy surfaces despite ΔGf differences >8 kcal/mol across these solvents. These results rule out a substantial contribution from solvent-dependent differences in hydrogen bond structure and potential energy after association (model II) and thus support the conclusion that differences in hydrogen bond ΔGf are predominantly determined by solvent interactions with the dissociated groups (model I). These findings advance our understanding of universal hydrogen-bonding interactions and have important implications for biology and engineering.

  5. Improvement in muscle strength with low-load isotonic training depends on fascicle length but not joint angle.

    Science.gov (United States)

    Tanaka, Hiroki; Ikezoe, Tome; Nakamura, Masatoshi; Yanase, Ko; Fujita, Kosuke; Motomura, Yoshiki; Kusano, Ken; Araki, Kojiro; Umehara, Jun; Saeki, Junya; Morishita, Katsuyuki; Ichihashi, Noriaki

    2018-01-01

    In this study we investigate whether low-load isotonic training will elicit greater improvement in muscle strength at the same fascicle length, rather than at the same joint angle. Sixteen healthy men (24.1 ± 2.5 years of age) were randomly divided into intervention and control groups. Pre- and posttraining maximum isometric and isokinetic strengths and fascicle lengths of the medial gastrocnemius muscle were measured. Isotonic resistance training at 15 ° to 30 ° ankle plantarflexion at low intensity was conducted for 4 weeks. The maximum isometric and isokinetic strength of the intervention group increased significantly only at 15 ° dorsiflexion and 8 ° to 12 ° dorsiflexion. Fascicle length during maximum voluntary contraction at 15 ° dorsiflexion to 0 ° was similar to fascicle length under training conditions. It is possible that the improvement in muscle strength with low-load training depends on fascicle length rather than joint angle. Muscle Nerve 57: 83-89, 2018. © 2017 Wiley Periodicals, Inc.

  6. Validation of hamstrings musculoskeletal modeling by calculating peak hamstrings length at different hip angles

    NARCIS (Netherlands)

    van der Krogt, M.M.; Doorenbosch, C.A.M.; Harlaar, J.

    2008-01-01

    Accurate estimates of hamstrings lengths are useful, for example, to facilitate planning for surgical lengthening of the hamstrings in patients with cerebral palsy. In this study, three models used to estimate hamstrings length (M1: Delp, M2: Klein Horsman, M3: Hawkins and Hull) were evaluated. This

  7. The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis.

    Science.gov (United States)

    Improta, Roberto; Vitagliano, Luigi; Esposito, Luciana

    2015-11-01

    The elucidation of the mutual influence between peptide bond geometry and local conformation has important implications for protein structure refinement, validation, and prediction. To gain insights into the structural determinants and the energetic contributions associated with protein/peptide backbone plasticity, we here report an extensive analysis of the variability of the peptide bond angles by combining statistical analyses of protein structures and quantum mechanics calculations on small model peptide systems. Our analyses demonstrate that all the backbone bond angles strongly depend on the peptide conformation and unveil the existence of regular trends as function of ψ and/or φ. The excellent agreement of the quantum mechanics calculations with the statistical surveys of protein structures validates the computational scheme here employed and demonstrates that the valence geometry of protein/peptide backbone is primarily dictated by local interactions. Notably, for the first time we show that the position of the H(α) hydrogen atom, which is an important parameter in NMR structural studies, is also dependent on the local conformation. Most of the trends observed may be satisfactorily explained by invoking steric repulsive interactions; in some specific cases the valence bond variability is also influenced by hydrogen-bond like interactions. Moreover, we can provide a reliable estimate of the energies involved in the interplay between geometry and conformations. © 2015 Wiley Periodicals, Inc.

  8. Dental plaque microcosm response to bonding agents containing quaternary ammonium methacrylates with different chain lengths and charge densities.

    Science.gov (United States)

    Zhou, Han; Li, Fang; Weir, Michael D; Xu, Hockin H K

    2013-11-01

    Antibacterial bonding agents are promising to combat bacteria and caries at tooth-restoration margins. The objectives of this study were to incorporate new quaternary ammonium methacrylates (QAMs) to bonding agent and determine the effects of alkyl chain length (CL) and quaternary amine charge density on dental plaque microcosm bacteria response for the first time. Six QAMs were synthesized with CL=3, 6, 9, 12, 16, 18. Each QAM was incorporated into Scotchbond multi-purpose (SBMP). To determine the charge density effect, dimethylaminododecyl methacrylate (DMAHDM, CL=16) was mixed into SBMP at mass fraction=0%, 2.5%, 5%, 7.5%, 10%. Charge density was measured using a fluorescein dye method. Dental plaque microcosm using saliva from ten donors was tested. Bacteria were inoculated on resins. Early-attachment was tested at 4h. Biofilm colony-forming units (CFU) were measured at 2 days. Incorporating QAMs into SBMP reduced bacteria early-attachment. Microcosm biofilm CFU for CL=16 was 4 log lower than SBMP control. Charge density of bonding agent increased with DMAHDM content. Bacteria early-attachment decreased with increasing charge density. Biofilm CFU at 10% DMAHDM was reduced by 4 log. The killing effect was similarly-strong against total microorganisms, total streptococci, and mutans streptococci. Increasing alkyl chain length and charge density of bonding agent was shown for the first time to decrease microcosm bacteria attachment and reduce biofilm CFU by 4 orders of magnitude. Novel antibacterial resins with tailored chain length and charge density are promising for wide applications in bonding, cements, sealants and composites to inhibit biofilms and caries. Copyright © 2013 Elsevier Ltd. All rights reserved.

  9. Dental plaque microcosm response to bonding agents containing quaternary ammonium methacrylates with different chain lengths and charge densities

    Science.gov (United States)

    Zhou, Han; Li, Fang; Weir, Michael D.; Xu, Hockin H.K.

    2013-01-01

    Objectives Antibacterial bonding agents are promising to combat bacteria and caries at tooth-restoration margins. The objectives of this study were to incorporate new quaternary ammonium methacrylates (QAMs) to bonding agent and determine the effects of alkyl chain length (CL) and quaternary amine charge density on dental plaque microcosm bacteria response for the first time. Methods Six QAMs were synthesized with CL = 3, 6, 9, 12, 16, 18. Each QAM was incorporated into Scotchbond Multi-purpose (SBMP). To determine the charge density effect, dimethylaminododecyl methacrylate (DMAHDM, CL = 16) was mixed into SBMP at mass fraction = 0%, 2.5%, 5%, 7.5%, 10%. Charge density was measured using a fluorescein dye method. Dental plaque microcosm using saliva from ten donors was tested. Bacteria were inoculated on resins. Early-attachment was tested at 4 hours. Biofilm colony-forming units (CFU) were measured at 2 days. Results Incorporating QAMs into SBMP reduced bacteria early-attachment. Microcosm biofilm CFU for CL = 16 was 4 log lower than SBMP control. Charge density of bonding agent increased with DMAHDM content. Bacteria early-attachment decreased with increasing charge density. Biofilm CFU at 10% DMAHDM was reduced by 4 log. The killing effect was similarly-strong against total microorganisms, total streptococci, and mutans streptococci. Conclusions Increasing alkyl chain length and charge density of bonding agent was shown for the first time to decrease microcosm bacteria attachment and reduce biofilm CFU by 4 orders of magnitude. Novel antibacterial resins with tailored chain length and charge density are promising for wide applications in bonding, cements, sealants and composites to inhibit biofilms and caries. PMID:23948394

  10. A fluorescent sensor for Zn(2+) and NO2(-) based on the rational control of C[double bond, length as m-dash]N isomerization.

    Science.gov (United States)

    Liu, Zheng; Peng, Cuina; Wang, Ying; Pei, Meishan; Zhang, Guangyou

    2016-05-04

    A new strategy for the ultrasensitive sensing of cations and anions based on the control of C[double bond, length as m-dash]N isomerization has been developed. Imine-derived ligand is non-fluorescent due to the C[double bond, length as m-dash]N isomerization process, whereas its ternary complex with ZnCl2 is moderately fluorescent because of the partial inhibition of C[double bond, length as m-dash]N isomerization. Such a ternary complex can give a remarkable fluorescence increase when it interacts with nitrite because of the much more efficient suppression of C[double bond, length as m-dash]N isomerization. This modulation process of C[double bond, length as m-dash]N isomerization can thus be used for the highly selective detection of Zn(2+) and NO2(-) in an aqueous solution.

  11. The unexpected mechanism of carbonyl hydrosilylation catalyzed by (Cp)(ArN[double bond, length as m-dash])Mo(H)(PMe(3)).

    Science.gov (United States)

    Shirobokov, Oleg G; Gorelsky, Serge I; Simionescu, Razvan; Kuzmina, Lyudmila G; Nikonov, Georgii I

    2010-11-07

    Complex (Cp)(ArN[double bond, length as m-dash])Mo(H)(PMe(3)) (2, Ar = 2,6-diisopropylphenyl) catalyzes the hydrosilylation of carbonyls by an unexpected associative mechanism. Complex 2 also reacts with PhSiH(3) by a σ-bond metathesis mechanism to give the silyl derivative (Cp)(ArN[double bond, length as m-dash])Mo(SiH(2)Ph)(PMe(3)).

  12. Determination by vibrational spectra of the strength and the bond length of atoms U and O in uranyl complexes

    International Nuclear Information System (INIS)

    Rodriguez S, A.; Martinez Q, E.

    1996-01-01

    The vibrational spectra of different uranyl compounds were studied. The wave number was related to the harmonic oscillator model and to the mathematical expression of Badger as modified by Jones, to determine the strength and the bond length of atoms U and O in UO 2 2+ . A mathematical simplification develop by us is proposed and its results compared with values obtained by other methods. (Author)

  13. Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on Quadruply Bonded Mo-Mo Dimers

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jian-Rong; Yakovenko, Andrey A; Lu, Weigang; Timmons, Daren J; Zhuang, Wenjuan; Yuan, Daqiang; Zhou, Hong-Cai

    2010-12-15

    A systematic exploration of the assembly of Mo₂(O₂C-)₄-based metal–organic molecular architectures structurally controlled by the bridging angles of rigid organic linkers has been performed. Twelve bridging dicarboxylate ligands were designed to be of different sizes with bridging angles of 0, 60, 90, and 120° while incorporating a variety of nonbridging functional groups, and these ligands were used as linkers. These dicarboxylate linkers assemble with quadruply bonded Mo–Mo clusters acting as nodes to give 13 molecular architectures, termed metal–organic polygons/polyhedra with metal cluster node arrangements of a linear shape, triangle, octahedron, and cuboctahedron/anti-cuboctahedron. The syntheses of these complexes have been optimized and their structures determined by single-crystal X-ray diffraction. The results have shown that the shape and size of the resulting molecular architecture can be controlled by tuning the bridging angle and size of the linker, respectively. Functionalization of the linker can adjust the solubility of the ensuing molecular assembly but has little or no effect on the geometry of the product. Preliminary gas adsorption, spectroscopic, and electrochemical properties of selected members were also studied. The present work is trying to enrich metal-containing supramolecular chemistry through the inclusion of well-characterized quadruply bonded Mo–Mo units into the structures, which can widen the prospect of additional electronic functionality, thereby leading to novel properties.

  14. Ligand bridging-angle-driven assembly of molecular architectures based on quadruply bonded Mo-Mo dimers.

    Science.gov (United States)

    Li, Jian-Rong; Yakovenko, Andrey A; Lu, Weigang; Timmons, Daren J; Zhuang, Wenjuan; Yuan, Daqiang; Zhou, Hong-Cai

    2010-12-15

    A systematic exploration of the assembly of Mo2(O2C-)4-based metal-organic molecular architectures structurally controlled by the bridging angles of rigid organic linkers has been performed. Twelve bridging dicarboxylate ligands were designed to be of different sizes with bridging angles of 0, 60, 90, and 120° while incorporating a variety of nonbridging functional groups, and these ligands were used as linkers. These dicarboxylate linkers assemble with quadruply bonded Mo-Mo clusters acting as nodes to give 13 molecular architectures, termed metal-organic polygons/polyhedra with metal cluster node arrangements of a linear shape, triangle, octahedron, and cuboctahedron/anti-cuboctahedron. The syntheses of these complexes have been optimized and their structures determined by single-crystal X-ray diffraction. The results have shown that the shape and size of the resulting molecular architecture can be controlled by tuning the bridging angle and size of the linker, respectively. Functionalization of the linker can adjust the solubility of the ensuing molecular assembly but has little or no effect on the geometry of the product. Preliminary gas adsorption, spectroscopic, and electrochemical properties of selected members were also studied. The present work is trying to enrich metal-containing supramolecular chemistry through the inclusion of well-characterized quadruply bonded Mo-Mo units into the structures, which can widen the prospect of additional electronic functionality, thereby leading to novel properties.

  15. Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of π-Conjugated Chromophores

    KAUST Repository

    Gieseking, Rebecca L.

    2015-06-18

    Understanding the relationships between the molecular nonlinear optical (NLO) properties and the bond-length alternation (BLA) or π-bond-order alternation (BOA) along the molecular backbone of linear π-conjugated systems has proven widely useful in the development of NLO organic chromophores and materials. Here, we examine model polymethines to elucidate the reliability of these relationships. While BLA is solely a measure of molecular geometric structure, BOA includes information pertaining to the electronic structure. As a result, BLA is found to be a good predictor of NLO properties only when optimized geometries are considered, whereas BOA is more broadly applicable. Proper understanding of the distinction between BLA and BOA is critical when designing computational studies of NLO properties, especially for molecules in complex environments or in nonequilibrium geometries. © 2015 American Chemical Society.

  16. Off-planar geometry and structural instability of EDO-TTF explained by using the extended debye polarizability model for bond angles.

    Science.gov (United States)

    Linker, Gerrit-Jan; van Duijnen, Piet Th; van Loosdrecht, Paul H M; Broer, Ria

    2012-07-05

    The geometry of ethylenedioxy-tetrathiafulvalene, EDO-TTF, plays an important role in the metal-insulator transition in the charge transfer salt (EDO-TTF)(2)PF(6). The planar and off-planar geometrical conformations of the EDO-TTF molecules are explained using an extended Debye polarizability model for the bond angle. The geometrical structure of EDO-TTF is dictated by its four sulfur bond angles and these are, in turn, determined by the polarizability of the sulfur atoms. With Hartree-Fock and second-order Møller-Plesset perturbation theory calculations on EDO-TTF, TTF, H(2)S, and their oxygen and selenium substituted counterparts we confirm this hypothesis. The Debye polarizability model for bond angles relates directly the optimum bond angle with the polarizability of the center atom. Considering the (EDO-TTF)(2)PF(6) material in this light proves to be very fruitful.

  17. Determination of bulk diffusion lengths for angle-lapped semiconductor material via the scanning electron microscope: A theoretical analysis

    Science.gov (United States)

    Vonroos, O.

    1978-01-01

    A standard procedure for the determination of the minority carrier diffusion length by means of a scanning electron microscope (SEM) consists in scanning across an angle-lapped surface of a P-N junction and measuring the resultant short circuit current I sub sc as a function of beam position. A detailed analysis of the I sub sc originating from this configuration is presented. It is found that, for a point source excitation, the I sub sc depends very simply on x, the variable distance between the surface and the junction edge. The expression for the I sub sc of a planar junction device is well known. If d, the constant distance between the plane of the surface of the semiconductor and the junction edge in the expression for the I of a planar junction is merely replaced by x, the variable distance of the corresponding angle-lapped junction, an expression results which is correct to within a small fraction of a percent as long as the angle between the surfaces, 2 theta sub 1, is smaller than 10 deg.

  18. Investigating the Effect of IMF Path Length on Pitch-angle Scattering of Strahl within 1 au

    Science.gov (United States)

    Graham, G. A.; Rae, I. J.; Owen, C. J.; Walsh, A. P.

    2018-03-01

    Strahl is the strongly field-aligned, beam-like population of electrons in the solar wind. Strahl width is observed to increase with distance from the Sun, and hence strahl electrons must be subject to in-transit scattering effects. Different energy relations have been both observed and modeled for both strahl width and the width increase with radial distance. Thus, there is much debate regarding what mechanism(s) scatter strahl. In this study, we use a novel method to investigate strahl evolution within 1 au by estimating the distance traveled by the strahl along the interplanetary magnetic field (IMF). We do this by implementing methods developed in previous studies, which make use of the onset of solar energetic particles at ∼1 au. Thus, we are able to obtain average strahl broadening in relation to electron energy and distance, while also taking into account the general effect of IMF topology and adiabatic focusing experienced by strahl. We find that average strahl width broadens with distance traveled along the IMF, which suggests that strahl width is related to the path length taken by the strahl from the Sun to 1 au. We also find that strahl pitch-angle width broadening per au along the IMF length increased with strahl energy, which suggests that the dominant strahl pitch-angle scattering mechanism likely has an inherent energy relation. Our pitch-angle broadening results provide a testable energy relation for the upcoming Parker Solar Probe and Solar Orbiter missions, which are both set to provide unprecedented new observations within 1 au.

  19. Anatomy of Bond Formation. Bond Length Dependence on the Extent of Electron Sharing in Chemical Bonds from the Analysis of Domain-Averaged Fermi holes.

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert; Cooper, D.L.

    2007-01-01

    Roč. 135, č. 7, (2007) , s. 31-41 ISSN 0301-7249 R&D Projects: GA AV ČR(CZ) IAA4072006 Institutional research plan: CEZ:AV0Z40720504 Keywords : electron sharing * chemical bonds * domain averaged fermi holes Subject RIV: CF - Physical ; Theoretical Chemistry

  20. Si-O-Si bond-angle distribution in vitreous silica from first-principles 29Si NMR analysis

    International Nuclear Information System (INIS)

    Mauri, Francesco; Pasquarello, Alfredo; Pfrommer, Bernd G.; Yoon, Young-Gui; Louie, Steven G.

    2000-01-01

    The correlation between 29 Si chemical shifts and Si-O-Si bond angles in SiO 2 is determined within density-functional theory for the full range of angles present in vitreous silica. This relation closely reproduces measured shifts of crystalline polymorphs. The knowledge of the correlation allows us to reliably extract from the experimental NMR spectrum the mean (151 degree sign ) and the standard deviation (11 degree sign ) of the Si-O-Si angular distribution of vitreous silica. In particular, we show that the Mozzi-Warren Si-O-Si angular distribution is not consistent with the NMR data. This analysis illustrates the potential of our approach for structural determinations of silicate glasses. (c) 2000 The American Physical Society

  1. Estimation of axial curvature of anterior sclera: correlation between axial length and anterior scleral curvature as affected by angle kappa.

    Science.gov (United States)

    Lee, Sang-Mok; Choi, Hyuk Jin; Choi, Heejin; Kim, Mee Kum; Wee, Won Ryang

    2016-10-07

    BACKGROUND: Though the development and fitting of scleral contact lenses are expanding steadily, there is no simple method to provide scleral metrics for scleral contact lens fitting yet. The aim of this study was to establish formulae for estimation of the axial radius of curvature (ARC) of the anterior sclera using ocular biometric parameters that can be easily obtained with conventional devices. A semi-automated stitching method and a computational analysis tool for calculating ARC were developed by using the ImageJ and MATLAB software. The ARC of all the ocular surface points were analyzed from the composite horizontal cross-sectional images of the right eyes of 24 volunteers; these measurements were obtained using anterior segment optical coherence tomography for a previous study (AS-OCT; Visante). Ocular biometric parameters were obtained from the same volunteers with slit-scanning topography and partial coherence interferometry. Correlation analysis was performed between the ARC at 8 mm to the axis line (ARC[8]) and other ocular parameters (including age). With ARC obtained on several nasal and temporal points (7.0, 7.5, 8.0, 8.5, and 9.0 mm from the axis line), univariate and multivariate linear regression analyses were performed to develop a model for estimating ARC with the help of ocular biometric parameters. Axial length, spherical equivalent, and angle kappa showed correlations with temporal ARC[8] (tARC[8]; Pearson's r = 0.653, -0.579, and -0.341; P = 0.001, 0.015, and 0.015, respectively). White-to-white corneal diameter (WTW) and anterior chamber depth (ACD) showed correlation with nasal ARC[8] (nARC[8]; Pearson's r = -0.492 and -0.461; P = 0.015 and 0.023, respectively). The formulae for estimating scleral curvatures (tARC, nARC, and average ARC) were developed as a function of axial length, ACD, WTW, and distance from the axis line, with good determinant power (72 - 80 %; SPSS ver. 22.0). Angle kappa showed strong

  2. Two states are not enough: quantitative evaluation of the valence-bond intramolecular charge-transfer model and its use in predicting bond length alternation effects.

    Science.gov (United States)

    Jarowski, Peter D; Mo, Yirong

    2014-12-15

    The structural weights of the canonical resonance contributors used in the Two-state valence-bond charge-transfer model, neutral (N, R1) and ionic (VB-CT, R2), to the ground states and excited states of a series of linear dipolar intramolecular charge-transfer chromophores containing a buta-1,3-dien-1,4-diyl bridge have been computed by using the block-localized wavefunction (BLW) method at the B3LYP/6-311+G(d) level to provide the first quantitative assessment of this simple model. Ground- and excited-state analysis reveals surprisingly low ground-state structural weights for the VB-CT resonance form using either this Two-state model or an expanded Ten-state model. The VB-CT state is found to be more prominent in the excited state. Individual resonance forms were structurally optimized to understand the origins of the bond length alternation (BLA) of the bridging unit. Using a Wheland energy-based weighting scheme, the weighted average of the optimized bond lengths with the Two-state model was unable to reproduce the BLA features with values 0.04 to 0.02 Å too large compared to the fully delocalized (FD) structure (BLW: ca. -0.13 to -0.07 Å, FD: ca. -0.09 to -0.05 Å). Instead, an expanded Ten-state model fit the BLA values of the FD structure to within only 0.001 Å of FD. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Internal-strain effect on the valence band of strained silicon and its correlation with the bond angles

    Energy Technology Data Exchange (ETDEWEB)

    Inaoka, Takeshi, E-mail: inaoka@phys.u-ryukyu.ac.jp; Yanagisawa, Susumu; Kadekawa, Yukihiro [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan)

    2014-02-14

    By means of the first-principles density-functional theory, we investigate the effect of relative atom displacement in the crystal unit cell, namely, internal strain on the valence-band dispersion of strained silicon, and find close correlation of this effect with variation in the specific bond angles due to internal strain. We consider the [111] ([110]) band dispersion for (111) ((110)) biaxial tensility and [111] ([110]) uniaxial compression, because remarkably small values of hole effective mass m* can be obtained in this dispersion. Under the practical condition of no normal stress, biaxial tensility (uniaxial compression) involves additional normal compression (tensility) and internal strain. With an increase in the internal-strain parameter, the energy separation between the highest and second-highest valence bands becomes strikingly larger, and the highest band with conspicuously small m* extends remarkably down to a lower energy region, until it intersects or becomes admixed with the second band. This is closely correlated with the change in the specific bond angles, and this change can reasonably explain the above enlargement of the band separation.

  4. Lower-limb lengths and angles in children older than six years: Reliability and reference values by EOS®stereoradiography.

    Science.gov (United States)

    Rampal, V; Rohan, P-Y; Assi, A; Ghanem, I; Rosello, O; Simon, A-L; Gaumetou, E; Merzoug, V; Skalli, W; Wicart, P

    2017-11-07

    Lower-limb alignment in children is classically assessed clinically or based on conventional radiography, which is associated with projection bias. Low-dose biplanar radiography was described recently as an alternative to conventional imaging. The primary objective of this study was to assess the reliability of length and angle values inferred from 3D reconstructions in children seen in everyday practice. The secondary objective was to obtain reference values for goniometry parameters in children. 3D reconstructions can be used to assess the lower limbs in children. The paediatric reliability study was done in 18 volunteers who were divided into three groups based on whether they were typically developing (TD) children, had skeletal development abnormalities, or had cerebral palsy. The reference data were obtained in 129 TD children. Each study participant underwent biplanar radiography with 3D reconstruction performed by experts and radiology technicians. Goniometry parameters were computed automatically. Reproducibility was assessed based on the intra-class coefficient (ICC) and the ISO 5725 standard (standard deviation of reproducibility, SDR). For length parameters, the ICCs ranged from 0.94 to 1.00 and the SDR from 2.1 to 3.5mm. For angle parameters, the ICC and SDR ranges were 0.60-0.95 and 0.9°-4.6°, respectively. No significant differences were found across experts or radiology technicians. Age-specific reference data are reported. These findings confirm the reliability of low-dose biplanar radiography for assessing lower-limb parameters in children seen in clinical practice. In addition, the study provides reference data for commonly measured parameters. IV. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

  5. σ-Bond Electron Delocalization in Oligosilanes as Function of Substitution Pattern, Chain Length, and Spatial Orientation

    Directory of Open Access Journals (Sweden)

    Johann Hlina

    2016-08-01

    Full Text Available Polysilanes are known to exhibit the interesting property of σ-bond electron delocalization. By employing optical spectroscopy (UV-vis, it is possible to judge the degree of delocalization and also differentiate parts of the molecules which are conjugated or not. The current study compares oligosilanes of similar chain length but different substitution pattern. The size of the substituents determines the spatial orientation of the main chain and also controls the conformational flexibility. The chemical nature of the substituents affects the orbital energies of the molecules and thus the positions of the absorption bands.

  6. Bond-length strain in buried Ga1-xInxAs thin-alloy films grown coherently on InP(001)

    International Nuclear Information System (INIS)

    Woicik, J.C.; Gupta, J.A.; Watkins, S.P.; Crozier, E.D.

    1998-01-01

    The bond lengths in a series of strained, buried Ga 1-x In x As thin-alloy films grown coherently on InP(001) have been determined by high-resolution extended x-ray absorption fine-structure measurements. Comparison with a random-cluster calculation demonstrates that the external in-plane epitaxial strain imposed by pseudomorphic growth opposes the natural bond-length distortions due to alloying.copyright 1998 American Institute of Physics

  7. Correlation between protein secondary structure, backbone bond angles, and side-chain orientations

    Science.gov (United States)

    Lundgren, Martin; Niemi, Antti J.

    2012-08-01

    We investigate the fine structure of the sp3 hybridized covalent bond geometry that governs the tetrahedral architecture around the central Cα carbon of a protein backbone, and for this we develop new visualization techniques to analyze high-resolution x-ray structures in the Protein Data Bank. We observe that there is a correlation between the deformations of the ideal tetrahedral symmetry and the local secondary structure of the protein. We propose a universal coarse-grained energy function to describe the ensuing side-chain geometry in terms of the Cβ carbon orientations. The energy function can model the side-chain geometry with a subatomic precision. As an example we construct the Cα-Cβ structure of HP35 chicken villin headpiece. We obtain a configuration that deviates less than 0.4 Å in root-mean-square distance from the experimental x-ray structure.

  8. Supramolecular structures for determination and identification of the bond lengths in novel uranyl complexes from their infrared spectra

    Science.gov (United States)

    El-Sonbati, A. Z.; Diab, M. A.; Morgan, Sh. M.; Seyam, H. A.

    2018-02-01

    Novel dioxouranium (VI) heterochelates with neutral bidentate compounds (Ln) have been synthesized. The ligands and the heterochelates [UO2(Ln)2(O2NO)2] were confirmed and characterized by elemental analysis, 1H NMR, UV.-Vis, IR, mass spectroscopy, X-ray diffraction and thermogravimetric analysis (TGA). IR spectral data suggest that the molecules of the Schiff base are coordinated to the central uranium atom (ON donor). The nitrato groups are coordinated as bidentate ligands. The thermodynamic parameters were calculated using Coats-Redfern and Horowitz-Metzger methods. The ligands (Ln) and their complexes (1-3) showed the υ3 frequency of UO22+ has been shown to be an excellent molecular probe for studying the coordinating power of the ligands. The values of υ3 of the prepared complexes containing UO22+ were successfully used to calculate the force constant, FUO (1n 10-8N/Å) and the bond length RUO (Å) of the Usbnd O bond. A strategy based upon both theoretical and experimental investigations has been adopted. The theoretical aspects are described in terms of the well-known theory of 5d-4f transitions. Wilson's, matrix method, Badger's formula, and Jones and El-Sonbati equations were used to calculate the Usbnd O bond distances from the values of the stretching and interaction force constants. The most probable correlation between Usbnd O force constant to Usbnd O bond distance were satisfactorily discussed in term of Badger's rule and the equations suggested by Jones and El-Sonbati. The effect of Hammett's constant is also discussed.

  9. Structural factors determining photophysical properties of directly linked zinc(II) porphyrin dimers: linking position, dihedral angle, and linkage length.

    Science.gov (United States)

    Cho, Sung; Yoon, Min-Chul; Lim, Jong Min; Kim, Pyosang; Aratani, Naoki; Nakamura, Yasuyuki; Ikeda, Toshiaki; Osuka, Atsuhiro; Kim, Dongho

    2009-08-06

    We have investigated the relationship between the photophysical properties and structures of a series of directly linked zinc(II) porphyrin dimers (mmZ2, mbZ2, and bbZ2) using time-resolved spectroscopic measurements and theoretical calculations. Their unique characters such as CT nature and torsional motion are caused by interporphyrin interactions and steric effects, respectively, which can be fully understood in terms of three structural factors: linking position, dihedral angle, and linkage length. The orthogonal geometry and heterolinking of mmZ2 and mbZ2 induce the localized MOs and electron unbalance in the constituent porphyrin units, respectively, and consequently lead to distinct CT characters in spite of their different origin. On the other hand, a small interporphyrin steric hindrance in bbZ2 makes a torsional motion possible around the direct beta-beta' linkage in the excited state, which is correlated with the solvent dependence of the fast S(1) fluorescence decay component. On the basis of this work, we can gain further insight into the effect of individual structural factors on the photophysical properties, which provides a firm basis for further understanding of the photophysical properties mainly determined by the structural factors in multiporphyrin systems.

  10. Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations.

    Science.gov (United States)

    König, Gerhard; Brooks, Bernard R

    2015-05-01

    Free energy simulations are an important tool in the arsenal of computational biophysics, allowing the calculation of thermodynamic properties of binding or enzymatic reactions. This paper introduces methods to increase the accuracy and precision of free energy calculations by calculating the free energy costs of constraints during post-processing. The primary purpose of employing constraints for these free energy methods is to increase the phase space overlap between ensembles, which is required for accuracy and convergence. The free energy costs of applying or removing constraints are calculated as additional explicit steps in the free energy cycle. The new techniques focus on hard degrees of freedom and use both gradients and Hessian estimation. Enthalpy, vibrational entropy, and Jacobian free energy terms are considered. We demonstrate the utility of this method with simple classical systems involving harmonic and anharmonic oscillators, four-atomic benchmark systems, an alchemical mutation of ethane to methanol, and free energy simulations between alanine and serine. The errors for the analytical test cases are all below 0.0007kcal/mol, and the accuracy of the free energy results of ethane to methanol is improved from 0.15 to 0.04kcal/mol. For the alanine to serine case, the phase space overlaps of the unconstrained simulations range between 0.15 and 0.9%. The introduction of constraints increases the overlap up to 2.05%. On average, the overlap increases by 94% relative to the unconstrained value and precision is doubled. The approach reduces errors arising from constraints by about an order of magnitude. Free energy simulations benefit from the use of constraints through enhanced convergence and higher precision. The primary utility of this approach is to calculate free energies for systems with disparate energy surfaces and bonded terms, especially in multi-scale molecular mechanics/quantum mechanics simulations. This article is part of a Special Issue

  11. Selection of optimal expansion angle and length of an expandable implant in the osteoporotic mandible: a three-dimensional finite element analysis.

    Science.gov (United States)

    Xiao, Jian-Rui; Kong, Liang; Chen, Yu-Xuan; Han, Xiao-Xian; Li, Yong-Feng

    2013-01-01

    To identify from a biomechanical point of view the optimal parameters for an expandable implant in the osteoporotic mandible, a three-dimensional finite element model (FEM) of an expandable implant was created with variations in expansion angle and expansion length. FEMs of osteoporotic posterior mandibular segments with an expandable implant were created. An axial load of 100 N and a buccolingual load of 30 N were applied to the implant. The expansion angle ranged from 0 to 4 degrees, and the expansion length ratio ranged from 1/6 to 5/6. The maximum equivalent stress (max EQV stress) in jawbone and the implant-abutment complex and the maximum displacement in the implant-abutment complex were evaluated. With changes in the expansion angle and expansion length ratio, the max EQV stress in cortical and cancellous bone increased by 12.4% and 73.9%, respectively, under axial loading, respectively, and by 38.6% and 69.1%, respectively, under buccolingual loading. The max EQV stress in the implant-abutment complex increased by 65.3% and 160% under axial and buccolingual loading, respectively. Maximum displacement in the implant-abutment complex increased by 3.66% and 19.73% under axial and buccolingual loading, respectively. Expansion angles and the expansion length ratio favored stress distribution in jawbone under axial and buccolingual loads, respectively. An expansion angle between 1.5 and 2.5 degrees and an expansion length ratio between 2/6 and 3/6 provided optimal biomechanical properties for an expandable implant in the osteoporotic mandible.

  12. Changes in Intra-pelvic Obliquity Angle 0-2 Years After Total Hip Arthroplasty and Its Effects on Leg Length Discrepancy: A Retrospective Study

    Directory of Open Access Journals (Sweden)

    Yin Zhang

    2015-01-01

    Full Text Available Background: Total hip arthroplasty (THA is one of the most effective treatments for phase III and IV hip arthrosis. Lower limb length balancing is one of the determining factors of a successful surgery, particularly in patients with developmental dysplasia of the hip (DDH. The purpose of this study was to evaluate the postoperative change in intra-pelvic obliquity (intra-PO angle in the coronal plane and its effects on leg length discrepancy (LLD within 2 years. Methods: A total of 78 patients (70 females, 8 males were enrolled in this study. All patients were suffering from DDH with varying degrees of LLD. Pelvic plain radiographs were collected before and after the operation. The intra-PO angles were measured 0, 0.5, 1 and 2 years after THA. At the same time, postoperative LLD was measured with blocking test. Results: PO changed significantly in the first year after THA surgery (0 year vs. 0.5 year, P < 0.01; 0.5 year vs. 1 year, P < 0.01, and the changing value of intra-PO angle (ΔPO slowed down substantially during the first 2 years after THA (0.5 year vs. 0.5-1 year, P < 0.01; 0.5-1 year vs. 1-2 years, P < 0.01. With the change in intra-PO angle, LLD also got narrow within the 1st year (0 year vs. 0.5 year, P < 0.01; 0.5 year vs. 1 year, P < 0.01. Elderly patients had a smaller intra-PO angle reduction (Group A vs. Group B, P = 0.01; Group B vs. Group C, P < 0.01. Conclusions: Intra-PO angle and LLD gap narrowed with time after THA surgery. In particular, elderly patients had smaller change in intra-PO angle.

  13. Accessible length scale of the in-plane structure in polarized neutron off-specular and grazing-incidence small-angle scattering measurements

    Science.gov (United States)

    Maruyama, R.; Bigault, T.; Wildes, A. R.; Dewhurst, C. D.; Saerbeck, T.; Honecker, D.; Yamazaki, D.; Soyama, K.; Courtois, P.

    2017-06-01

    Polarized neutron off-specular and grazing-incidence small-angle scattering measurements are useful methods to investigate the in-plane structure and its correlation of layered systems. Although these measurements give information on complementary and overlapping length scale, the different characteristics between them need to be taken into account when performed. In this study, the difference in the accessible length scale of the in-plane structure, which is one of the most important characteristics, was discussed using an Fe/Si multilayer together with simulations based on the distorted wave Born approximation.

  14. Inhibition of nuclear T3 binding by fatty acids: dependence on chain length, unsaturated bonds, cis-trans configuration and esterification

    NARCIS (Netherlands)

    Wiersinga, W. M.; Platvoet-ter Schiphorst, M.

    1990-01-01

    1. Fatty acids have the capacity for inhibition of nuclear T3 binding (INB). The present studies were undertaken to describe the INB-activity of fatty acids as a function of chain length, unsaturated bonds, cis-trans configuration, and esterification. 2. Isolated rat liver nuclei were incubated with

  15. The accuracy of three-dimensional fused deposition modeling (FDM) compared with three-dimensional CT-Scans on the measurement of the mandibular ramus vertical length, gonion-menton length, and gonial angle

    Science.gov (United States)

    Savitri, I. T.; Badri, C.; Sulistyani, L. D.

    2017-08-01

    Presurgical treatment planning plays an important role in the reconstruction and correction of defects in the craniomaxillofacial region. The advance of solid freeform fabrication techniques has significantly improved the process of preparing a biomodel using computer-aided design and data from medical imaging. Many factors are implicated in the accuracy of the 3D model. To determine the accuracy of three-dimensional fused deposition modeling (FDM) models compared with three-dimensional CT scans in the measurement of the mandibular ramus vertical length, gonion-menton length, and gonial angle. Eight 3D models were produced from the CT scan data (DICOM file) of eight patients at the Department of Oral and Maxillofacial Surgery, Faculty of Dentistry, University of Indonesia, Cipto Mangunkusumo Hospital. Three measurements were done three times by two examiners. The measurements of the 3D CT scans were made using OsiriX software, while the measurements of the 3D models were made using a digital caliper and goniometry. The measurement results were then compared. There is no significant difference between the measurements of the mandibular ramus vertical length, gonion-menton length, and gonial angle using 3D CT scans and FDM 3D models. FDM 3D models are considered accurate and are acceptable for clinical applications in dental and craniomaxillofacial surgery.

  16. Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model.

    Science.gov (United States)

    Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

    2015-10-14

    Ammonia adopts sp(3) hybridization (HNH bond angle 108°) whereas the other members of the XH3 series PH3, AsH3, SbH3, and BiH3 instead prefer octahedral bond angles of 90-93°. We use a recently developed general diabatic description for closed-shell chemical reactions, expanded to include Rydberg states, to understand the geometry, spectroscopy and inversion reaction profile of these molecules, fitting its parameters to results from Equation of Motion Coupled-Cluster Singles and Doubles (EOM-CCSD) calculations using large basis sets. Bands observed in the one-photon absorption spectrum of NH3 at 18.3 eV, 30 eV, and 33 eV are reassigned from Rydberg (formally forbidden) double excitations to valence single-excitation resonances. Critical to the analysis is the inclusion of all three electronic states in which two electrons are placed in the lone-pair orbital n and/or the symmetric valence σ* antibonding orbital. An illustrative effective two-state diabatic model is also developed containing just three parameters: the resonance energy driving the high-symmetry planar structure, the reorganization energy opposing it, and HXH bond angle in the absence of resonance. The diabatic orbitals are identified as sp hybrids on X; for the radical cations XH3(+) for which only 2 electronic states and one conical intersection are involved, the principle of orbital following dictates that the bond angle in the absence of resonance is acos(-1/5) = 101.5°. The multiple states and associated multiple conical intersection seams controlling the ground-state structure of XH3 renormalize this to acos[3 sin(2)(2(1/2)atan(1/2))/2 - 1/2] = 86.7°. Depending on the ratio of the resonance energy to the reorganization energy, equilibrium angles can vary from these limiting values up to 120°, and the anomalously large bond angle in NH3 arises because the resonance energy is unexpectedly large. This occurs as the ordering of the lowest Rydberg orbital and the σ* orbital swap, allowing

  17. The chemical bond in inorganic chemistry the bond valence model

    CERN Document Server

    Brown, I David

    2016-01-01

    The bond valence model is a version of the ionic model in which the chemical constraints are expressed in terms of localized chemical bonds formed by the valence charge of the atoms. Theorems derived from the properties of the electrostatic flux predict the rules obeyed by both ionic and covalent bonds. They make quantitative predictions of coordination number, crystal structure, bond lengths and bond angles. Bond stability depends on the matching of the bonding strengths of the atoms, while the conflicting requirements of chemistry and space lead to the structural instabilities responsible for the unusual physical properties displayed by some materials. The model has applications in many fields ranging from mineralogy to molecular biology.

  18. Evaluating the effect of dentin surface pretreatment on the static contact angle of a drop of a bonding agent: an in vitro study

    Directory of Open Access Journals (Sweden)

    Mehrdad Barekatain

    2016-03-01

    Full Text Available Introduction: The aim of this study was to investigate the effect of dentinal pretreatment on the static contact angle of a bonding agent as a measure of dentin surface wettability. Materials &Methods: Twenty mid-coronal dentin surfaces were prepared and randomly allocated to four groups (n=5 according to the priming solutions. All segments were etched with 35% phosphoric acid gel for 15 s, rinsed for 30 s and dried. Each group was rehydrated with 10 µL of distilled water, 0.2 % chlorhexidine, 70% ethanol and 5.25% Sodium Hypochlorite respectively and the excess solution was removed after 60 sec using an absorbent paper. Using a micro syringe, a droplet of the Adper Single Bond 2 was placed on each prepared surface. Then the profile and the static contact angle of the droplet were analyzed with a video-based optical contact angle measuring system. The statistical analysis was performed using One-way ANOVA and Dunnett’s t tests (p<0.05. Results: There was a statistically significant difference between the water and sodium hypochlorite groups which indicates the negative effect sodium hypochlorite may have on dentinal surface energy. (p=0.013. The differences between the water and ethanol groups (p=0.168 and between the water and chlorhexidine groups (p=0.665 were not significant. Conclusion: The use of 5.25% sodium hypochlorite as a priming solution in bonding procedure is not recommended. There is no improvement in dentinal surface wettability by using 70% ethanol or 0.2% chlorhexidine instead of water and the recommendation for use of any of the two should be based on other long-term or short-term effects they may have on the bonding procedure.

  19. The Hydrogen Bonded Structures of Two 5-Bromobarbituric Acids and Analysis of Unequal C5–X and C5–X′ Bond Lengths (X = X′ = F, Cl, Br or Me in 5,5-Disubstituted Barbituric Acids

    Directory of Open Access Journals (Sweden)

    Thomas Gelbrich

    2016-04-01

    Full Text Available The crystal structure of the methanol hemisolvate of 5,5-dibromobarbituric acid (1MH displays an H-bonded layer structure which is based on N–H∙∙∙O=C, N–H∙∙∙O(MeOH and (MeOHO–H∙∙∙O interactions. The barbiturate molecules form an H-bonded substructure which has the fes topology. 5,5′-Methanediylbis(5-bromobarbituric acid 2, obtained from a solution of 5,5-dibromobarbituric acid in nitromethane, displays a N–H···O=C bonded framework of the sxd type. The conformation of the pyridmidine ring and the lengths of the ring substituent bonds C5–X and C5–X′ in crystal forms of 5,5-dibromobarbituric acid and three closely related analogues (X = X′ = Br, Cl, F, Me have been investigated. In each case, a conformation close to a C5-endo envelope is correlated with a significant lengthening of the axial C5–X′ in comparison to the equatorial C5–X bond. Isolated molecule geometry optimizations at different levels of theory confirm that the C5-endo envelope is the global conformational energy minimum of 5,5-dihalogenbarbituric acids. The relative lengthening of the axial bond is therefore interpreted as an inherent feature of the preferred envelope conformation of the pyrimidine ring, which minimizes repulsive interactions between the axial substituent and pyrimidine ring atoms.

  20. Molecular conformation of the full-length tumor suppressor NF2/Merlin--a small-angle neutron scattering study.

    Science.gov (United States)

    Ali Khajeh, Jahan; Ju, Jeong Ho; Atchiba, Moussoubaou; Allaire, Marc; Stanley, Christopher; Heller, William T; Callaway, David J E; Bu, Zimei

    2014-07-29

    The tumor suppressor protein Merlin inhibits cell proliferation upon establishing cell-cell contacts. Because Merlin has high level of sequence similarity to the Ezrin-Radixin-Moesin family of proteins, the structural model of Ezrin-Radixin-Moesin protein autoinhibition and cycling between closed/resting and open/active conformational states is often employed to explain Merlin function. However, recent biochemical studies suggest alternative molecular models of Merlin function. Here, we have determined the low-resolution molecular structure and binding activity of Merlin and a Merlin(S518D) mutant that mimics the inactivating phosphorylation at S518 using small-angle neutron scattering and binding experiments. Small-angle neutron scattering shows that, in solution, both Merlin and Merlin(S518D) adopt a closed conformation, but binding experiments indicate that a significant fraction of either Merlin or Merlin(S518D) is capable of binding to the target protein NHERF1. Upon binding to the phosphatidylinositol 4,5-bisphosphate lipid, the wild-type Merlin adopts a more open conformation than in solution, but Merlin(S518D) remains in a closed conformation. This study supports a rheostat model of Merlin in NHERF1 binding and contributes to resolving a controversy about the molecular conformation and binding activity of Merlin. Copyright © 2014 Elsevier Ltd. All rights reserved.

  1. Bond length and electric current oscillation of long linear carbon chains: Density functional theory, MpB model, and quantum spin transport studies

    International Nuclear Information System (INIS)

    Oeiras, R. Y.; Silva, E. Z. da

    2014-01-01

    Carbon linear atomic chains attached to graphene have experimentally been produced. Motivated by these results, we study the nature of the carbon bonds in these nanowires and how it affects their electrical properties. In the present study we investigate chains with different numbers of atoms and we observe that nanowires with odd number of atoms present a distinct behavior than the ones with even numbers. Using graphene nanoribbons as leads, we identify differences in the quantum transport of the chains with the consequence that even and odd numbered chains have low and high electrical conduction, respectively. We also noted a dependence of current with the wire size. We study this unexpected behavior using a combination of first principles calculations and simple models based on chemical bond theory. From our studies, the electrons of carbon nanowires present a quasi-free electron behavior and this explains qualitatively the high electrical conduction and the bond lengths with unexpected values for the case of odd nanowires. Our study also allows the understanding of the electric conduction dependence with the number of atoms and their parity in the chain. In the case of odd number chains a proposed π-bond (MpB) model describes unsaturated carbons that introduce a mobile π-bond that changes dramatically the structure and transport properties of these wires. Our results indicate that the nature of bonds plays the main role in the oscillation of quantum electrical conduction for chains with even and odd number of atoms and also that nanowires bonded to graphene nanoribbons behave as a quasi-free electron system, suggesting that this behavior is general and it could also remain if the chains are bonded to other materials

  2. Accurate Bond Lengths to Hydrogen Atoms from Single?Crystal X?ray Diffraction by Including Estimated Hydrogen ADPs and Comparison to Neutron and QM/MM Benchmarks

    OpenAIRE

    Dittrich, Birger; L?bben, Jens; Mebs, Stefan; Wagner, Armin; Luger, Peter; Flaig, Ralf

    2017-01-01

    Abstract Amino acid structures are an ideal test set for method?development studies in crystallography. High?resolution X?ray diffraction data for eight previously studied genetically encoding amino acids are provided, complemented by a non?standard amino acid. Structures were re?investigated to study a widely applicable treatment that permits accurate X?H bond lengths to hydrogen atoms to be obtained: this treatment combines refinement of positional hydrogen?atom parameters with aspherical s...

  3. Development and reliability of the Achilles Tendon Length Measure and comparison with the Achilles Tendon Resting Angle on patients with an Achilles tendon rupture

    DEFF Research Database (Denmark)

    Hansen, Maria Swennergren; Barfod, Kristoffer Weisskirchner; Kristensen, Morten Tange

    2017-01-01

    BACKGROUND: There is a need for a valid, reliable, and easily applicable clinical measure of the length of the Achilles tendon (AT) after rupture. This study examines the reliability of a new ruler based measurement, the Achilles Tendon Length Measure (ATLM) in comparison with the goniometer......-based Achilles Tendon Resting Angle (ATRA). METHODS: Measurements were performed by two independent physiotherapists eight weeks after AT rupture on 28 patients treated non-operatively. RESULTS: The mean (SD) injured ATLM was 56.5 (2.3)cm, ICC2.1 0.91(CI [0.72-0.97]), SEM 0.7cm (SEM% 1.2), MDC 1.9cm (MDC% 3...

  4. Assessment of hamstring muscle length in school-aged children using the sit-and-reach test and the inclinometer measure of hip joint angle.

    Science.gov (United States)

    Cornbleet, S L; Woolsey, N B

    1996-08-01

    The sit-and-reach test (SRT) is commonly used to assess flexibility of the spine and length of the hamstring muscles. The purposes of this study were (1) to describe hamstring muscle length as reflected by use of the SRT and the hip joint angle (HJA) in children, (2) to examine the correlation between SRT and HJA measurements, and (3) to examine gender differences for both measures. The participants were 410 school-aged children (211 girls, 199 boys). Each child performed the SRT. In the final position, the SRT score was obtained and the HJA was measured using an inclinometer placed over the sacrum. A mean SRT value of 24 cm and a mean HJA value of 81 degrees were obtained for all subjects. There was a strong correlation between the SRT and HJA measurements (r = .76). There was a difference between boys and girls for both measures. The results suggest differences in expectations for hamstring muscle length in boys and girls. Although scores for the SRT and HJA were correlated, we prefer to assess hamstring muscle length using HJA scores because these scores are not influenced by anthropometric factors or spinal mobility. The results of this study suggest that HJA measurements guide treatment more effectively than do SRT measurements.

  5. Abnormal variation of band gap in Zn doped Bi{sub 0.9}La{sub 0.1}FeO{sub 3} nanoparticles: Role of Fe-O-Fe bond angle and Fe-O bond anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Xunling; Liu, Weifang, E-mail: wfliu@tju.edu.cn, E-mail: shouyu.wang@yahoo.com; Wu, Ping; Zhang, Hong; Guo, Minchen; Han, Yuling [Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, School of Science, Tianjin University, Tianjin 300072 (China); Zhang, Chuang [College of Physics and Materials Science, Tianjin Normal University, Tianjin 300074 (China); Gao, Ju [Department of Physics, The University of Hong Kong, Pokfulam Road (Hong Kong); Rao, Guanghui [Department of Information Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, Guangxi (China); Wang, Shouyu, E-mail: wfliu@tju.edu.cn, E-mail: shouyu.wang@yahoo.com [College of Physics and Materials Science, Tianjin Normal University, Tianjin 300074 (China); Department of Physics, The University of Hong Kong, Pokfulam Road (Hong Kong)

    2015-07-27

    Bi{sub 0.9}La{sub 0.1}FeO{sub 3} (BLFO) and Bi{sub 0.9}La{sub 0.1}Fe{sub 0.99}Zn{sub 0.01}O{sub 3} (BLFZO) nanoparticles were prepared via a sol-gel method. The oxygen vacancies and holes increase with Zn doping analyzed through X-ray photoelectron spectroscopy, which could contribute to the increase of leakage current density. However, with the increase of the defects (oxygen vacancies and holes), the band gap of BLFZO also is increased. To explain the abnormal phenomenon, the bandwidth of occupied and unoccupied bands was analyzed based on the structural symmetry driven by the Fe-O-Fe bond angle and Fe-O bond anisotropy.

  6. The origin of unequal bond lengths in the C̃ (1)B2 state of SO2: Signatures of high-lying potential energy surface crossings in the low-lying vibrational structure.

    Science.gov (United States)

    Park, G Barratt; Jiang, Jun; Field, Robert W

    2016-04-14

    The C̃ (1)B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. The asymmetry in the potential energy surface is expressed as a staggering in the energy levels of the ν3(') progression. We have recently made the first observation of low-lying levels with odd quanta of v3('), which allows us-in the current work-to characterize the origins of the level staggering. Our work demonstrates the usefulness of low-lying vibrational level structure, where the character of the wavefunctions can be relatively easily understood, to extract information about dynamically important potential energy surface crossings that occur at much higher energy. The measured staggering pattern is consistent with a vibronic coupling model for the double-minimum, which involves direct coupling to the bound 2 (1)A1 state and indirect coupling with the repulsive 3 (1)A1 state. The degree of staggering in the ν3(') levels increases with quanta of bending excitation, which is consistent with the approach along the C̃ state potential energy surface to a conical intersection with the 2 (1)A1 surface at a bond angle of ∼145°.

  7. Achieving ultrafine grained and homogeneous AA1050/ZnO nanocomposite with well-developed high angle grain boundaries through accumulative press bonding

    Energy Technology Data Exchange (ETDEWEB)

    Amirkhanlou, Sajjad, E-mail: s.amirkhanlou@aut.ac.ir [Young Researchers and Elite Club, Najafabad Branch, Islamic Azad University, Najafabad (Iran, Islamic Republic of); Ketabchi, Mostafa; Parvin, Nader; Askarian, Masoomeh [Department of Mining and Metallurgical Engineering, Amirkabir University of Technology, Tehran (Iran, Islamic Republic of); Carreño, Fernando [Department of Physical Metallurgy, CENIM-CSIC, Av. Gregorio del Amo 8, 28040 Madrid (Spain)

    2015-03-11

    Aluminum matrix nanocomposites with 2 vol% ZnO nanoparticles were produced using accumulative press bonding (APB) as a very effective and novel severe plastic deformation process. Microstructural evaluation and mechanical properties of specimens were characterized by field-emission scanning electron microscopy (FE-SEM), scanning transmission electron microscopy (STEM), electron backscatter diffraction (EBSD) and tensile test. Microstructure of AA1050/ZnO nanocomposite showed a uniform distribution of ZnO nanoparticles throughout the aluminum matrix. STEM and EBSD observations revealed that ultrafine-grained Al/ZnO nanocomposite with the average grain size of <500 nm and well-developed high angle grain boundaries (80% high angle boundaries and 37° average misorientation angle) was successfully obtained by performing 14 cycles of the APB process. When the number of APB cycles increased the tensile strength of Al/ZnO nanocomposite improved and reached 228 MPa after 14 cycles, which was 2.6 and 1.3 times greater than the obtained values for annealed (raw material, 88 MPa) and monolithic aluminum (180 MPa), respectively.

  8. Architectural adaptations of muscle to training and injury: a narrative review outlining the contributions by fascicle length, pennation angle and muscle thickness.

    Science.gov (United States)

    Timmins, Ryan G; Shield, Anthony J; Williams, Morgan D; Lorenzen, Christian; Opar, David A

    2016-01-27

    The architectural characteristics of muscle (fascicle length, pennation angle muscle thickness) respond to varying forms of stimuli (eg, training, immobilisation and injury). Architectural changes following injury are thought to occur in response to the restricted range of motion experienced during rehabilitation and the associated neuromuscular inhibition. However, it is unknown if these differences exist prior to injury, and had a role in injury occuring (prospectively), or if they occur in response to the incident itself (retrospectively). Considering that the structure of a muscle will influence how it functions, it is of interest to understand how these architectural variations may alter how a muscle acts with reference to the force-length and force-velocity relationships. Our narrative review provides an overview of muscle architectural adaptations to training and injury. Specifically, we (1) describe the methods used to measure muscle architecture; (2) detail the impact that architectural alterations following training interventions, immobilisation and injury have on force production and (3) present a hypothesis on how neuromuscular inhibition could cause maladaptations to muscle architecture following injury. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

  9. Revised Backbone-Virtual-Bond-Angle Potentials to Treat the l- and d-Amino Acid Residues in the Coarse-Grained United Residue (UNRES) Force Field.

    Science.gov (United States)

    Sieradzan, Adam K; Niadzvedtski, Andrei; Scheraga, Harold A; Liwo, Adam

    2014-05-13

    Continuing our effort to introduce d-amino-acid residues in the united residue (UNRES) force field developed in our laboratory, in this work the C α ··· C α ··· C α backbone-virtual-bond-valence-angle (θ) potentials for systems containing d-amino-acid residues have been developed. The potentials were determined by integrating the combined energy surfaces of all possible triplets of terminally blocked glycine, alanine, and proline obtained with ab initio molecular quantum mechanics at the MP2/6-31G(d,p) level to calculate the corresponding potentials of mean force (PMFs). Subsequently, analytical expressions were fitted to the PMFs to give the virtual-bond-valence potentials to be used in UNRES. Alanine represented all types of amino-acid residues except glycine and proline. The blocking groups were either the N -acetyl and N ', N '-dimethyl or N -acetyl and pyrrolidyl group, depending on whether the residue next in sequence was an alanine-type or a proline residue. A total of 126 potentials (63 symmetry-unrelated potentials for each set of terminally blocking groups) were determined. Together with the torsional, double-torsional, and side-chain-rotamer potentials for polypeptide chains containing d-amino-acid residues determined in our earlier work (Sieradzan et al. J. Chem. Theory Comput. , 2012 , 8, 4746), the new virtual-bond-angle (θ) potentials now constitute the complete set of physics-based potentials with which to run coarse-grained simulations of systems containing d-amino-acid residues. The ability of the extended UNRES force field to reproduce thermodynamics of polypeptide systems with d-amino-acid residues was tested by comparing the experimentally measured and the calculated free energies of helix formation of model KLALKLALxxLKLALKLA peptides, where x denotes any d- or l- amino-acid residue. The obtained results demonstrate that the UNRES force field with the new potentials reproduce the changes of free energies of helix formation upon d

  10. Pullout strength of axially loaded steel rods bonded in glulam at a 45º angle to the grain

    Directory of Open Access Journals (Sweden)

    Julio Cesar Molina

    2009-01-01

    Full Text Available This paper presents an experimental analysis of the pullout strength of bonded and axially loaded steel rods used as connector elements in log-concrete composite bridge decks. Static and cyclic tests were carried out to evaluate the fatigue of the connectors using two species of reforested wood, three types of commercial adhesives and three levels of wood moisture content. It was found that six failure modes (rod interface failure, timber interface failure, combined timber interface/rod interface failure, combined rod interface/timber substrate failure, rod failure, and adhesive failure can occur in the geometry of a single test specimen. The results indicate the good performance of epoxy glued steel rod connectors for use in log-concrete composite bridge decks.

  11. Bond length (Ti-O) dependence of nano ATO3-based (A = Pb, Ba, Sr) perovskite structures: Optical investigation in IR range

    Science.gov (United States)

    Ghasemifard, Mahdi; Ghamari, Misagh; Okay, Cengiz

    2018-01-01

    In the current study, ABO3 (A = Pb, Ba, Sr and B = Ti) perovskite structures are produced by the auto-combustion route by using citric acid (CA) and nitric acid (NA) as fuel and oxidizer. The X-ray diffraction (XRD) patterns confirmed the perovskite nanostructure with cubic, tetragonal, and rhombohedral for SrTiO3, PbTiO3, and BaTiO3, respectively. Using Scherrer’s equation and XRD pattern, the average crystallite size of the samples were acquired. The effect of Ti-O bond length on the structure of the samples was evaluated. The type of structures obtained depends on Ti-O bond length which is in turn influenced by A2+ substitutions. Microstructural studies of nanostructures calcined at 850∘C confirmed the formation of polyhedral particles with a narrow size distribution. The values of optical band gaps were measured and the impact of A2+ was discussed. The optical properties such as the complex refractive index and dielectric function were calculated by IR spectroscopy and Kramers-Kronig (K-K) relations. Lead, as the element with the highest density as compared to other elements, changes the optical constants, remarkably due to altering titanium and oxygen distance in TO6 groups.

  12. Safe-by-Design CuO Nanoparticles via Fe-Doping, Cu-O Bond Length Variation, and Biological Assessment in Cells and Zebrafish Embryos.

    Science.gov (United States)

    Naatz, Hendrik; Lin, Sijie; Li, Ruibin; Jiang, Wen; Ji, Zhaoxia; Chang, Chong Hyun; Köser, Jan; Thöming, Jorg; Xia, Tian; Nel, Andre E; Mädler, Lutz; Pokhrel, Suman

    2017-01-24

    The safe implementation of nanotechnology requires nanomaterial hazard assessment in accordance with the material physicochemical properties that trigger the injury response at the nano/bio interface. Since CuO nanoparticles (NPs) are widely used industrially and their dissolution properties play a major role in hazard potential, we hypothesized that tighter bonding of Cu to Fe by particle doping could constitute a safer-by-design approach through decreased dissolution. Accordingly, we designed a combinatorial library in which CuO was doped with 1-10% Fe in a flame spray pyrolysis reactor. The morphology and structural properties were determined by XRD, BET, Raman spectroscopy, HRTEM, EFTEM, and EELS, which demonstrated a significant reduction in the apical Cu-O bond length while simultaneously increasing the planar bond length (Jahn-Teller distortion). Hazard screening was performed in tissue culture cell lines and zebrafish embryos to discern the change in the hazardous effects of doped vs nondoped particles. This demonstrated that with increased levels of doping there was a progressive decrease in cytotoxicity in BEAS-2B and THP-1 cells, as well as an incremental decrease in the rate of hatching interference in zebrafish embryos. The dissolution profiles were determined and the surface reactions taking place in Holtfreter's solution were validated using cyclic voltammetry measurements to demonstrate that the Cu + /Cu 2+ and Fe 2+ /Fe 3+ redox species play a major role in the dissolution process of pure and Fe-doped CuO. Altogether, a safe-by-design strategy was implemented for the toxic CuO particles via Fe doping and has been demonstrated for their safe use in the environment.

  13. The effect of Fe–O–Fe bond angle on modulating multiferroic properties of Ba–K-codoped BiFeO{sub 3} nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Minchen; Liu, Weifang, E-mail: wfliu@tju.edu.cn; Xu, Xunling; Wu, Ping; Zhang, Hong; Han, Yuling [Tianjin University, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, School of Science (China); Rao, Guanghui [Guilin University of Electronic Technology, Department of Information Materials Science and Engineering (China); Wang, Shouyu [Tianjin Normal University, College of Physics and Materials Science (China)

    2015-11-15

    Bi{sub 0.9−x}Ba{sub 0.1}K{sub x}FeO{sub 3} (x = 0, 0.01, 0.02) nanoparticles have been successfully prepared using sol–gel method. X-ray diffraction data revealed rhombohedral distorted perovskite structure for all samples. The magnetization and the leakage current density both increased with K doping. Space charge limited conduction was found to be the dominant mechanism in whole electric field for all the samples investigated by plotting log J versus log E. In addition, the band gaps of all nanoparticles were investigated and the values showed no obvious change with the increase of K content due to the interplay of oxygen vacancies and bond angle of Fe–O–Fe. The dielectric properties including the dielectric constant and loss were also investigated.

  14. Effect of copper-sulphur bond on the DNA photo-cleavage activity of ...

    Indian Academy of Sciences (India)

    The Cu-N bond lengths are in the range of 1.968(3) to 2.158(4) Å. The Cu-S bond lengths of 2.599(2) and 2.705(2) Å are significantly long indicating weak covalent interaction between copper and sulphur atoms. The thiomethyl groups are cis to each other giving S-Cu-S angle of 75.82(5)°. The Cu-N(pyridyl) bond distances ...

  15. Validity of hamstring muscle length assessment during the sit-and-reach test using an inclinometer to measure hip joint angle.

    Science.gov (United States)

    Youdas, James W; Krause, David A; Hollman, John H

    2008-01-01

    The aim of this study was twofold: (i) to describe the criterion-related validity of the sit-and-reach test (SRT) using a hand-held inclinometer when assessing hamstring muscle length (HML) when HML is recorded in degrees of hip joint angle (HJA); and (ii) to describe the effect of gender and age on HML in healthy adults during the performance of a SRT. We examined 212 healthy subjects (106 men and 106 women) whose ages ranged from 20 to 79 years. The Pearson-product moment correlation coefficient (r) described the relationship between HJA at the end-point of the SRT and the criterion, supine passive straight-leg raise (PSLR). We conducted a 6 x 2 analysis of variance, where age was stratified on 6 levels of 10-year increments (20-29, 30-39, 40-49, 50-59, 60-69, and 70-79 years of age) and gender was stratified on 2 levels (men and women). There was a statistically significant correlation (r = 0.59, P sitting position on a hard surface. Clinicians should recognize there are differences in HML between men and women, and that men and women between 20 to 49 years of age have more HML than their counterparts between ages 60 to 79 years.

  16. Formation of a metal-to-nitrogen bond of normal length by a neutral sufonamide group within a tridentate ligand. A new approach to radiopharmaceutical bioconjugation.

    Science.gov (United States)

    Perera, Theshini; Abhayawardhana, Pramuditha; Marzilli, Patricia A; Fronczek, Frank R; Marzilli, Luigi G

    2013-03-04

    We demonstrate that a tertiary sulfonamide group, N(SO2R)R'2, can rehybridize to form a M-N bond of normal length even when the group is in a linear tridentate ligand, such as in the new tridentate N(SO2R)dpa ligands derived from di-(2-picolyl)amine (N(H)dpa). N(SO2R)dpa ligands were used to prepare fac-[Re(CO)3(N(SO2R)dpa)](PF6 or BF4) complexes. Structural characterization of the new complexes established that the tertiary sulfonamide nitrogen atom binds to Re with concomitant sp(2)-to-sp(3) rehybridization, facilitating facial coordination. The new fac-[Re(CO)3(N(SO2R)dpa)]X structures provide the only examples for any metal with the sulfonamide as part of a noncyclic linear tridentate ligand and with a normal metal-to-nitrogen(tertiary sulfonamide) bond length. Rare previous examples of such normal M-N bonds have been found only in more constrained situations, such as with tripodal tetradentate ligands. Our long-term objectives for the new tridentate N(SO2R)dpa ligands are to develop the fundamental chemistry relevant to the eventual use of the fac-[M(I)(CO)3](+) core (M = (99m)Tc, (186/188)Re) in imaging and therapy. The sulfonamide group uniquely contributes to two of our goals: expanding ways to conjugate the fac-[M(I)(CO)3](+) core to biological molecules and also developing new symmetrical tridentate ligands that can coordinate facially to this core. Tests of our conjugation method, conducted by linking the fac-[Re(I)(CO)3](+) core to a new tetraarylporphyrin (T(N(SO2C6H4)dpa)P) as well as to a dansyl (5-(dimethylamino)naphthalene-1-sulfonyl) group, demonstrate that large molecular fragments can be tethered via a coordinated tertiary sulfonamide linkage to this core.

  17. Analyses of Non-bonding Length, Partial Atomics Charge and Electrostatic Energy from Molecular Dynamics Simulation of Phospholipase A2 – Substrate

    Directory of Open Access Journals (Sweden)

    Nirwan Syarif

    2016-11-01

    Full Text Available This paper reports molecular dynamics simulation of phospholipase A2 (PLA2– substrate that has been done. Non-bonding length, partial atomic charge and electrostatic energy were used to evaluation the interaction between PLA2 and substrate. The research was subjected for three types of PLA2 of different sources, i.e, homo sapien, bovinus and porcinus, by using computer files of their molecular structures. The files with code 3elo, 1bp2, dan 1y6o were downloaded from protein data bank. Substrate structure can be found in 1y60 and was separated from its enzyme structure and docked into two other PLA2 structures for simulation purpose. Molecular dynamics simulations were done for 30000 steps with constant in number of molecules, volume and temperature (NVT. The results showed the existing of flip-flop mechanism as basic feature of PLA2 – substrate reactions. Interaction length analysis results indicated the presence of water molecules on the structures of 1bp2 and 3elo at the time of the simulation was completed. The existence of aspagine at the reaction site confirmed the theory that this amino acid is responsible for the survival of the reaction. the electrostatic energy increased substantially in the interaction after homo sapien PLA2 (3elo and Bovinus (1bp2 with the substrate. Inverse effect took place in the PLA porcinus (1y6o.

  18. Accurate Bond Lengths to Hydrogen Atoms from Single-Crystal X-ray Diffraction by Including Estimated Hydrogen ADPs and Comparison to Neutron and QM/MM Benchmarks.

    Science.gov (United States)

    Dittrich, Birger; Lübben, Jens; Mebs, Stefan; Wagner, Armin; Luger, Peter; Flaig, Ralf

    2017-04-03

    Amino acid structures are an ideal test set for method-development studies in crystallography. High-resolution X-ray diffraction data for eight previously studied genetically encoding amino acids are provided, complemented by a non-standard amino acid. Structures were re-investigated to study a widely applicable treatment that permits accurate X-H bond lengths to hydrogen atoms to be obtained: this treatment combines refinement of positional hydrogen-atom parameters with aspherical scattering factors with constrained "TLS+INV" estimated hydrogen anisotropic displacement parameters (H-ADPs). Tabulated invariom scattering factors allow rapid modeling without further computations, and unconstrained Hirshfeld atom refinement provides a computationally demanding alternative when database entries are missing. Both should incorporate estimated H-ADPs, as free refinement frequently leads to over-parameterization and non-positive definite H-ADPs irrespective of the aspherical scattering model used. Using estimated H-ADPs, both methods yield accurate and precise X-H distances in best quantitative agreement with neutron diffraction data (available for five of the test-set molecules). This work thus solves the last remaining problem to obtain such results more frequently. Density functional theoretical QM/MM computations are able to play the role of an alternative benchmark to neutron diffraction. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Splitting rules for the electronic spectra of two-dimensional Fibonacci-class quasicrystals with one kind of atom and two bond lengths

    Science.gov (United States)

    Yang, Xiangbo; Xing, Da

    2002-04-01

    On the basis of the substitution rules for a one-dimensional Fibonacci-class chain, we construct two-dimensional Fibonacci-class quasicrystals with one kind of atom and two bond lengths. In the framework of the single-electron tight-binding nearest-interaction transfer model, we study the splitting rules of the electronic energy spectra for two-dimensional Fibonacci-class quasicrystals by means of a decomposition-decimation method based on a renormalization-group technique, and we also calculate the electronic energy spectra numerically. It is found that there exist only three kinds of clusters-n×n, n×(n+1), and (n+1)×(n+1)-for all classes of two-dimensional quasilattices, and that the electronic energy bands split as Ym-n-l. The general formula of the number for energy levels is obtained. We discover that there is a kind of so-called Fibonacci-class-number set for the parameters used to describe the energy-level number, and we obtain the set formulas. The experienced formula are sought out. The analytical results are confirmed by numerical simulations.

  20. Enhanced photocatalytic degradation of Amaranth dye on mesoporous anatase TiO2: evidence of C-N, N[double bond, length as m-dash]N bond cleavage and identification of new intermediates.

    Science.gov (United States)

    Naik, Amarja P; Salkar, Akshay V; Majik, Mahesh S; Morajkar, Pranay P

    2017-07-01

    The photocatalytic degradation mechanism of Amaranth, a recalcitrant carcinogenic azo dye, was investigated using mesoporous anatase TiO 2 under sunlight. Mesoporous anatase TiO 2 of a high photocatalytic activity has been synthesized using a sol-gel method and its photocatalytic activity for the degradation of Amaranth dye has been evaluated with respect to Degussa P25. The effect of bi-dentate complexing agents like oxalic acid, ethylene glycol and urea on the surface properties of TiO 2 catalyst has been investigated using TG-DTA, FTIR, HR-TEM, SAED, PXRD, EDS, UV-DRS, PL, BET N 2 adsorption-desorption isotherm studies and BJH analysis. The influence of catalyst properties such as the mesoporous network, pore volume and surface area on the kinetics of degradation of Amaranth as a function of irradiation time under natural sunlight has been monitored using UV-Vis spectroscopy. The highest rate constant value of 0.069 min -1 was obtained for the photocatalytic degradation of Amaranth using TiO 2 synthesized via a urea assisted sol-gel synthesis method. The effect of the reaction conditions such as pH, TiO 2 concentration and Amaranth concentration on the photodegradation rate has been investigated. The enhanced photocatalytic activity of synthesized TiO 2 in comparison with P25 is attributed to the mesoporous nature of the catalyst leading to increased pore diameter, pore volume, surface area and enhanced charge carrier separation efficiency. New intermediates of photocatalytic degradation of Amaranth, namely, sodium-3-hydroxynaphthalene-2,7-disulphonate, 3-hydroxynaphthalene, sodium-4-aminonaphthalenesulphonate and sodium-4-aminobenzenesulphonate have been identified using LC-ESI-MS for the very first time, providing direct evidence for simultaneous bond cleavage pathways (-C-N-) and (-N[double bond, length as m-dash]N-). A new plausible mechanism of TiO 2 catalysed photodegradation of Amaranth along with the comparison of its toxicity to that of its degradation

  1. [Cutaneous electro-gastroenterography for evaluation of changes in the gastrointestinal tract in consequence of various angles of inclination and length of head-down tilt].

    Science.gov (United States)

    Afonin, B V; Sedova, E A; Goncharova, N P; Valuev, V A

    2006-01-01

    Experimental results were compared with data of cutaneous electro-gastroenterography and USI of the gastrointestinal tract in human subjects at different tilt angles and after different periods of tilting. It was shown that increased GIT electrical activity in tilted subjects before meal is representative of increasing intracavetary contents of the stomach and small intestine. More intensive electrical activity results from elevation of the GIT tone and peristalsis. Extension of tilt duration raises GIT tone and peristalsis and, consequently, stimulates the GIT electrical activity. Further increase of the tilt angle suppresses evacuation and, therefore, the electrical activity Analysis of the results allows conclusion that increased parameters of the total energy of GIT electrical potentials are reflective of elevated tone of GIT walls, whereas elongation of the potential peaks envelope implies activation of peristalsis.

  2. X-ray diffraction and chemical bonding

    International Nuclear Information System (INIS)

    Bats, J.W.

    1976-01-01

    Chemical bonds are investigated in sulfamic acid (H 3 N-SO 3 ), sodium sulfonlate dihydrate (H 2 NC 6 H 4 SO 3 Na.2H 2 O), 2,5-dimercaptothiadiazole (HS-C 2 N 2 S-SH), sodium cyanide dihydrate (NaCN.2H 2 O), sodium thiocyanate (NaSCN) and ammonium thiocyanate (NH 4 SCN) by X-ray diffraction, and if necessary completed with neutron diffraction. Crystal structures and electron densities are determined together with bond length and angles. Also the effects of thermal motion are discussed

  3. Phase Behavior of Blends of Linear and Branched Polyethylenes on Micron-Length Scales via Ultra-Small-Angle Neutron Scattering (USANS)

    International Nuclear Information System (INIS)

    Agamalian, M.M.; Alamo, R.G.; Londono, J.D.; Mandelkern, L.; Wignall, G.D.

    1999-01-01

    SANS experiments on blends of linear, high density (HD) and long chain branched, low density (LD) polyethylenes indicate that these systems form a one-phase mixture in the melt. However, the maximum spatial resolution of pinhole cameras is approximately equal to 10 3 and it has therefore been suggested that data might also be interpreted as arising from a bi-phasic melt with large a particle size ( 1 m), because most of the scattering from the different phases would not be resolved. We have addressed this hypothesis by means of USANS experiments, which confirm that HDPEILDPE blends are homogenous in the melt on length scales up to 20 m. We have also studied blends of HDPE and short-chain branched linear low density polyethylenes (LLDPEs), which phase separate when the branch content is sufficiently high. LLDPEs prepared with Ziegler-Natta catalysts exhibit a wide distribution of compositions, and may therefore be thought of as a blend of different species. When the composition distribution is broad enough, a fraction of highly branched chains may phase separate on m-length scales, and USANS has also been used to quantify this phenomenon

  4. Comparative analysis of the anterior and posterior length and deflection angle of the cranial base, in individuals with facial Pattern I, II and III

    Directory of Open Access Journals (Sweden)

    Guilherme Thiesen

    2013-02-01

    Full Text Available OBJECTIVE: This study evaluated the variations in the anterior cranial base (S-N, posterior cranial base (S-Ba and deflection of the cranial base (SNBa among three different facial patterns (Pattern I, II and III. METHOD: A sample of 60 lateral cephalometric radiographs of Brazilian Caucasian patients, both genders, between 8 and 17 years of age was selected. The sample was divided into 3 groups (Pattern I, II and III of 20 individuals each. The inclusion criteria for each group were the ANB angle, Wits appraisal and the facial profile angle (G'.Sn.Pg'. To compare the mean values obtained from (SNBa, S-N, S-Ba each group measures, the ANOVA test and Scheffé's Post-Hoc test were applied. RESULTS AND CONCLUSIONS: There was no statistically significant difference for the deflection angle of the cranial base among the different facial patterns (Patterns I, II and III. There was no significant difference for the measures of the anterior and posterior cranial base between the facial Patterns I and II. The mean values for S-Ba were lower in facial Pattern III with statistically significant difference. The mean values of S-N in the facial Pattern III were also reduced, but without showing statistically significant difference. This trend of lower values in the cranial base measurements would explain the maxillary deficiency and/or mandibular prognathism features that characterize the facial Pattern III.OBJETIVO: o presente estudo avaliou as variações da base craniana anterior (S-N, base craniana posterior (S-Ba, e ângulo de deflexão da base do crânio (SNBa entre três diferentes padrões faciais (Padrão I, II e III. MÉTODOS: selecionou-se uma amostra de 60 telerradiografias em norma lateral de pacientes brasileiros leucodermas, de ambos os sexos, com idades entre 8 anos e 17 anos. A amostra foi dividida em três grupos (Padrão I, II e III, sendo cada grupo constituído de 20 indivíduos. Os critérios de seleção dos indivíduos para cada grupo

  5. Studying Soft-matter and Biological Systems over a Wide Length-scale from Nanometer and Micrometer Sizes at the Small-angle Neutron Diffractometer KWS-2

    Science.gov (United States)

    Radulescu, Aurel; Szekely, Noemi Kinga; Appavou, Marie-Sousai; Pipich, Vitaliy; Kohnke, Thomas; Ossovyi, Vladimir; Staringer, Simon; Schneider, Gerald J.; Amann, Matthias; Zhang-Haagen, Bo; Brandl, Georg; Drochner, Matthias; Engels, Ralf; Hanslik, Romuald; Kemmerling, Günter

    2016-01-01

    The KWS-2 SANS diffractometer is dedicated to the investigation of soft matter and biophysical systems covering a wide length scale, from nm to µm. The instrument is optimized for the exploration of the wide momentum transfer Q range between 1x10-4 and 0.5 Å-1 by combining classical pinhole, focusing (with lenses), and time-of-flight (with chopper) methods, while simultaneously providing high-neutron intensities with an adjustable resolution. Because of its ability to adjust the intensity and the resolution within wide limits during the experiment, combined with the possibility to equip specific sample environments and ancillary devices, the KWS-2 shows a high versatility in addressing the broad range of structural and morphological studies in the field. Equilibrium structures can be studied in static measurements, while dynamic and kinetic processes can be investigated over time scales between minutes to tens of milliseconds with time-resolved approaches. Typical systems that are investigated with the KWS-2 cover the range from complex, hierarchical systems that exhibit multiple structural levels (e.g., gels, networks, or macro-aggregates) to small and poorly-scattering systems (e.g., single polymers or proteins in solution). The recent upgrade of the detection system, which enables the detection of count rates in the MHz range, opens new opportunities to study even very small biological morphologies in buffer solution with weak scattering signals close to the buffer scattering level at high Q. In this paper, we provide a protocol to investigate samples with characteristic size levels spanning a wide length scale and exhibiting ordering in the mesoscale structure using KWS-2. We present in detail how to use the multiple working modes that are offered by the instrument and the level of performance that is achieved. PMID:28060296

  6. Engineering a disulfide bond in the lid hinge region of Rhizopus chinensis lipase: increased thermostability and altered acyl chain length specificity.

    Directory of Open Access Journals (Sweden)

    Xiao-Wei Yu

    Full Text Available The key to enzyme function is the maintenance of an appropriate balance between molecular stability and structural flexibility. The lid domain which is very important for "interfacial activation" is the most flexible part in the lipase structure. In this work, rational design was applied to explore the relationship between lid rigidity and lipase activity by introducing a disulfide bond in the hinge region of the lid, in the hope of improving the thermostability of R. chinensis lipase through stabilization of the lid domain without interfering with its catalytic performance. A disulfide bridge between F95C and F214C was introduced into the lipase from R. chinensis in the hinge region of the lid according to the prediction of the "Disulfide by Design" algorithm. The disulfide variant showed substantially improved thermostability with an eleven-fold increase in the t(1/2 value at 60°C and a 7°C increase of T(m compared with the parent enzyme, probably contributed by the stabilization of the geometric structure of the lid region. The additional disulfide bond did not interfere with the catalytic rate (k(cat and the catalytic efficiency towards the short-chain fatty acid substrate, however, the catalytic efficiency of the disulfide variant towards pNPP decreased by 1.5-fold probably due to the block of the hydrophobic substrate channel by the disulfide bond. Furthermore, in the synthesis of fatty acid methyl esters, the maximum conversion rate by RCLCYS reached 95% which was 9% higher than that by RCL. This is the first report on improving the thermostability of the lipase from R. chinensis by introduction of a disulfide bond in the lid hinge region without compromising the catalytic rate.

  7. Absolute and relative-rate measurement of the rate coefficient for reaction of perfluoro ethyl vinyl ether (C2F5OCF[double bond, length as m-dash]CF2) with OH.

    Science.gov (United States)

    Srinivasulu, G; Bunkan, A J C; Amedro, D; Crowley, J N

    2018-01-31

    The rate coefficient (k 1 ) for the reaction of OH radicals with perfluoro ethyl vinyl ether (PEVE, C 2 F 5 OCF[double bond, length as m-dash]CF 2 ) has been measured as a function of temperature (T = 207-300 K) using the technique of pulsed laser photolysis with detection of OH by laser-induced fluorescence (PLP-LIF) at pressures of 50 or 100 Torr N 2 bath gas. In addition, the rate coefficient was measured at 298 K and in one atmosphere of air by the relative-rate technique with loss of PEVE and reference reactant monitored in situ by IR absorption spectroscopy. The rate coefficient has a negative temperature dependence which can be parameterized as: k 1 (T) = 6.0 × 10 -13  exp[(480 ± 38/T)] cm 3 molecule -1 s -1 and a room temperature value of k 1 (298 K) = (3.0 ± 0.3) × 10 -12 cm 3 molecule -1 s -1 . Highly accurate rate coefficients from the PLP-LIF experiments were achieved by optical on-line measurements of PEVE and by performing the measurements at two different apparatuses. The large rate coefficient and the temperature dependence indicate that the reaction proceeds via OH addition to the C[double bond, length as m-dash]C double bond, the high pressure limit already being reached at 50 Torr N 2 . Based on the rate coefficient and average OH levels, the atmospheric lifetime of PEVE was estimated to be a few days.

  8. 'Length'at Length

    Indian Academy of Sciences (India)

    Admin

    He was interested to know how `large' is the set of numbers x for which the series is convergent. Here large refers to its length. But his set is not in the class ♢. Here is another problem discussed by Borel. Consider .... have an infinite collection of pairs of new shoes and want to choose one shoe from each pair. We have an ...

  9. Tank tests to determine the effect of varying design parameters of planing-tail hulls II : effect of varying depth of step, angle of after- body keel, length of afterbody chine, and gross load

    Science.gov (United States)

    Dawson, John R; Mckann, Robert; Hay, Elizabeth S

    1946-01-01

    The second part of a series of tests made in Langley tank no. 2 to determine the effect of varying design parameters of planing-tail hulls is presented. Results are given to show the effects on resistance characteristics of varying angle of afterbody keel, depth of step, and length of afterbody chine. The effect of varying the gross load is shown for one configuration. The resistance characteristics of planing-tail hulls are compared with those of a conventional flying-boat hull. The forces on the forebody and afterbody of one configuration are compared with the forces on a conventional hull. Increasing the angle of afterbody keel had small effect on hump resistance and no effect on high-speed resistance but increased free-to-trim resistance at intermediate speeds. Increasing the depth of step increased hump resistance, had little effect on high-speed resistance, and increased free-to-trim resistance at intermediate speeds. Omitting the chines on the forward 25 percent of the afterbody had no appreciable effect on resistance. Omitting 70 percent of the chine length had almost no effect on maximum resistance but broadened the hump and increased spray around the afterbody. Load-resistance ratio at the hump decreased more rapidly with increasing load coefficient for the planing-tail hull than for the representative conventional hull, although the load-resistance ratio at the hump was greater for the planing-tail hull than for the conventional hull throughout the range of loads tested. At speeds higher than hump speed, load-resistance ratio for the planing-tail hull was a maximum at a particular gross load and was slightly less at heavier and lighter gross loads. The planing-tail hull was found to have lower resistance than the conventional hull at both the hump and at high speeds, but at intermediate speeds there was little difference. The lower hump resistance of the planing-tail hull was attributed to the ability of the afterbody to carry a greater percentage of the

  10. Inhibition of thermolysin by phosphonamidate transition-state analogues: measurement of 31P-15N bond lengths and chemical shifts in two enzyme-inhibitor complexes by solid-state nuclear magnetic resonance.

    Science.gov (United States)

    Copié, V; Kolbert, A C; Drewry, D H; Bartlett, P A; Oas, T G; Griffin, R G

    1990-10-02

    31P and 15N chemical shifts and 31P-15N bond lengths have been measured with solid-state NMR techniques in two inhibitors of thermolysin, carbobenzoxy-Glyp-L-Leu-L-Ala (ZGpLA) and carbobenzoxy-L-Phep-L-Leu-L-Ala (ZFpLA), both as free lithium salts and when bound to the enzyme. Binding of both inhibitors to thermolysin results in large changes in the 31P chemical shifts. These changes are more dramatic for the tighter binding inhibitor ZFpLA, where a approximately 20 ppm downfield movement of the 31P isotropic chemical shift (sigma iso) is observed. This shift is due to changes in the shift tensor elements sigma 11 and sigma 22, while sigma 33 remains essentially constant. We observed a similar pattern for ZGpLA, but only a approximately 5 ppm change occurs in sigma iso. The changes in the 15N chemical shifts for both inhibitors are small upon binding, amounting to downfield shifts of 2 and 4 ppm for ZGpLA and ZFpLA, respectively. This indicates that there are no changes in the protonation state of the 15N in either the ZFpLA- or the ZGpLA-thermolysin complex. NMR distance measurements yield a P-N bond length rP-N = 1.68 +/- 0.03 A for the tight binding inhibitor ZFpLA both in its free lithium salt form and in its thermolysin-ZFpLA complex, a distance that is much shorter than the 1.90-A distance reported by X-ray crystallography studies [Holden et al. (1987) Biochemistry 26, 8542-8553].(ABSTRACT TRUNCATED AT 250 WORDS)

  11. Neutron small angle scattering

    International Nuclear Information System (INIS)

    Ibel, K.

    1975-01-01

    The neutron small-angle scattering system at the High-Flux Reactor in Grenoble consists of three major parts: the supply of cold neutrons via bent neutron guides; the small angle camera D11; and the data handling facilities. The camera D11 has an overall length of 80 m. The effective length of the camera is variable. The length of the collimator before the fixed sample position can be reduced by movable neutron guides; the secondary flight path of 40 m full length contains detector sites in various positions. Thus, a large domain of momentum transfers can be exploited. Scattering angles between 5.10 -4 and 0.5 rad and neutron wavelengths from 0.2 to 2.0 nm are available with the same instrument and the same relative resolution. A large-area position-sensitive detector is used which allows simultaneous recording of intensities scattered into different angles; it is a multiwire proportional chamber. 3808 elements of 1 cm 2 are arranged in a two-dimensional matrix. Future development comprises an increase of the limit in the count rate due to the electronic interface between the detector and on-line computer, actually at 5.10 4 per sec. by one order of magnitude

  12. Complexes possessing rare "tertiary" sulfonamide nitrogen-to-metal bonds of normal length: fac-[Re(CO)3(N(SO2R)dien)]PF6 complexes with hydrophilic sulfonamide ligands.

    Science.gov (United States)

    Abhayawardhana, Pramuditha L; Marzilli, Patricia A; Fronczek, Frank R; Marzilli, Luigi G

    2014-01-21

    Tertiary sulfonamide nitrogen-to-metal bonds of normal length are very rare. We recently discovered such a bond in one class of fac-[Re(CO)3(N(SO2R)(CH2Z)2)](n) complexes (Z = 2-pyridyl) with N(SO2R)dpa ligands derived from di-(2-picolyl)amine (N(H)dpa). fac-[M(CO)3(N(SO2R)(CH2Z)2)](n) agents (M = (186/188)Re, (99m)Tc) could find use as radiopharmaceutical bioconjugates when R is a targeting moiety. However, the planar, electron-withdrawing 2-pyridyl groups of N(SO2R)dpa destabilize the ligand to base and create relatively rigid chelate rings, raising the possibility that the rare M-N(sulfonamide) bond is an artifact of a restricted geometry. Also, the hydrophobic 2-pyridyl groups could cause undesirable accumulation in the liver, limiting future use in radiopharmaceuticals. Our goal is to identify a robust, hydrophilic, and flexible N(CH2Z)2 chelate framework. New C2-symmetric ligands, N(SO2R)(CH2Z)2 with (Z = CH2NH2; R = Me, dmb, or tol), were prepared by treating N(H)dien(Boc)2, a protected diethylenetriamine (N(H)dien) derivative, with methanesulfonyl chloride (MeSO2Cl), 3,5-dimethylbenzenesulfonyl chloride (dmbSO2Cl), and 4-methylbenzenesulfonyl chloride (tolSO2Cl). Treatment of fac-[Re(CO)3(H2O)3](+) with these ligands, designated as N(SO2R)dien, afforded new fac-[Re(CO)3(N(SO2R)dien)]PF6 complexes. Comparing the fac-[Re(CO)3(N(SO2Me)dien)]PF6 and fac-[Re(CO)3(N(SO2Me)dpa)]PF6 complexes, we find that the Re(I)-N(sulfonamide) bonds are normal in length and statistically identical and that the methyl (13)C NMR signal has an unusually upfield shift compared to that in the free ligand. We attribute this unusual upfield shift to the fact that the sulfonamide N undergoes an sp(2)-to-sp(3) rehybridization upon coordination to Re(I) in both complexes. Thus, the sulfonamide N of N(SO2R)dien ligands is a good donor, even though the chelate rings are conformationally flexible. Addition of the strongly basic and potentially monodentate ligand, 4-dimethylaminopyridine

  13. Scoliosis angle

    International Nuclear Information System (INIS)

    Marklund, T.

    1978-01-01

    The most commonly used methods of assessing the scoliotic deviation measure angles that are not clearly defined in relation to the anatomy of the patient. In order to give an anatomic basis for such measurements it is proposed to define the scoliotic deviation as the deviation the vertebral column makes with the sagittal plane. Both the Cobb and the Ferguson angles may be based on this definition. The present methods of measurement are then attempts to measure these angles. If the plane of these angles is parallel to the film, the measurement will be correct. Errors in the measurements may be incurred by the projection. A hypothetical projection, called a 'rectified orthogonal projection', is presented, which correctly represents all scoliotic angles in accordance with these principles. It can be constructed in practice with the aid of a computer and by performing measurements on two projections of the vertebral column; a scoliotic curve can be represented independent of the kyphosis and lordosis. (Auth.)

  14. Why are Hydrogen Bonds Directional?

    Indian Academy of Sciences (India)

    for an interaction to be characterized as a hydro- gen bond but does not provide any rationale for the same. This article reports a rationale for limiting the angle, based on the electron density topology using the quantum theory of atoms in molecules. Electron density topol- ogy for common hydrogen bond donors HF, HCl, ...

  15. Fundamental length and relativistic length

    International Nuclear Information System (INIS)

    Strel'tsov, V.N.

    1988-01-01

    It si noted that the introduction of fundamental length contradicts the conventional representations concerning the contraction of the longitudinal size of fast-moving objects. The use of the concept of relativistic length and the following ''elongation formula'' permits one to solve this problem

  16. Flame Length

    Data.gov (United States)

    Earth Data Analysis Center, University of New Mexico — Flame length was modeled using FlamMap, an interagency fire behavior mapping and analysis program that computes potential fire behavior characteristics. The tool...

  17. What is a hydrogen bond?

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. What is a hydrogen bond? Precise definition of a hydrogen bond is still elusive!1. Several criteria are listed usually for X-H•••Y, X and Y initially thought to be F, O and N only1. Structural: The X-Y bond length is less than the sum of their van der Waals radii. X-H•••Y is ...

  18. Small-angle scattering study of Aspergillus awamori glycoprotein glucoamylase

    International Nuclear Information System (INIS)

    Schmidt, A. E.; Shvetsov, A. V.; Kuklin, A. I.; Lebedev, D. V.; Surzhik, M. A.; Sergeev, V. R.; Isaev-Ivanov, V. V.

    2016-01-01

    Glucoamylase from fungus Aspergillus awamori is glycoside hydrolase that catalyzes the hydrolysis of α-1,4- and α-1,6-glucosidic bonds in glucose polymers and oligomers. This glycoprotein consists of a catalytic domain and a starch-binding domain connected by an O-glycosylated polypeptide chain. The conformation of the linker, the relative arrangement of the domains, and the structure of the full-length enzyme are unknown. The structure of the recombinant glucoamylase GA1 was studied by molecular modelling and small-angle neutron scattering (SANS) methods. The experimental SANS data provide evidence that glucoamylase exists as a monomer in solution and contains a glycoside component, which makes a substantial contribution to the scattering. The model of full-length glucoamylase, which was calculated without taking into account the effect of glycosylation, is consistent with the experimental data and has a radius of gyration of 33.4 ± 0.6 Å

  19. Small-angle scattering study of Aspergillus awamori glycoprotein glucoamylase

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, A. E., E-mail: schmidt@omrb.pnpi.spb.ru; Shvetsov, A. V. [National Research Center “Kurchatov Institute”, Konstantinov Petersburg Nuclear Physics Institute (Russian Federation); Kuklin, A. I. [Joint Institute for Nuclear Research (Russian Federation); Lebedev, D. V.; Surzhik, M. A.; Sergeev, V. R.; Isaev-Ivanov, V. V. [National Research Center “Kurchatov Institute”, Konstantinov Petersburg Nuclear Physics Institute (Russian Federation)

    2016-01-15

    Glucoamylase from fungus Aspergillus awamori is glycoside hydrolase that catalyzes the hydrolysis of α-1,4- and α-1,6-glucosidic bonds in glucose polymers and oligomers. This glycoprotein consists of a catalytic domain and a starch-binding domain connected by an O-glycosylated polypeptide chain. The conformation of the linker, the relative arrangement of the domains, and the structure of the full-length enzyme are unknown. The structure of the recombinant glucoamylase GA1 was studied by molecular modelling and small-angle neutron scattering (SANS) methods. The experimental SANS data provide evidence that glucoamylase exists as a monomer in solution and contains a glycoside component, which makes a substantial contribution to the scattering. The model of full-length glucoamylase, which was calculated without taking into account the effect of glycosylation, is consistent with the experimental data and has a radius of gyration of 33.4 ± 0.6 Å.

  20. Small-angle scattering study of Aspergillus awamori glycoprotein glucoamylase

    Science.gov (United States)

    Schmidt, A. E.; Shvetsov, A. V.; Kuklin, A. I.; Lebedev, D. V.; Surzhik, M. A.; Sergeev, V. R.; Isaev-Ivanov, V. V.

    2016-01-01

    Glucoamylase from fungus Aspergillus awamori is glycoside hydrolase that catalyzes the hydrolysis of α-1,4- and α-1,6-glucosidic bonds in glucose polymers and oligomers. This glycoprotein consists of a catalytic domain and a starch-binding domain connected by an O-glycosylated polypeptide chain. The conformation of the linker, the relative arrangement of the domains, and the structure of the full-length enzyme are unknown. The structure of the recombinant glucoamylase GA1 was studied by molecular modelling and small-angle neutron scattering (SANS) methods. The experimental SANS data provide evidence that glucoamylase exists as a monomer in solution and contains a glycoside component, which makes a substantial contribution to the scattering. The model of full-length glucoamylase, which was calculated without taking into account the effect of glycosylation, is consistent with the experimental data and has a radius of gyration of 33.4 ± 0.6 Å.

  1. Fundamental length

    International Nuclear Information System (INIS)

    Pradhan, T.

    1975-01-01

    The concept of fundamental length was first put forward by Heisenberg from purely dimensional reasons. From a study of the observed masses of the elementary particles known at that time, it is sumrised that this length should be of the order of magnitude 1 approximately 10 -13 cm. It was Heisenberg's belief that introduction of such a fundamental length would eliminate the divergence difficulties from relativistic quantum field theory by cutting off the high energy regions of the 'proper fields'. Since the divergence difficulties arise primarily due to infinite number of degrees of freedom, one simple remedy would be the introduction of a principle that limits these degrees of freedom by removing the effectiveness of the waves with a frequency exceeding a certain limit without destroying the relativistic invariance of the theory. The principle can be stated as follows: It is in principle impossible to invent an experiment of any kind that will permit a distintion between the positions of two particles at rest, the distance between which is below a certain limit. A more elegant way of introducing fundamental length into quantum theory is through commutation relations between two position operators. In quantum field theory such as quantum electrodynamics, it can be introduced through the commutation relation between two interpolating photon fields (vector potentials). (K.B.)

  2. Parental Bonding

    Directory of Open Access Journals (Sweden)

    T. Paul de Cock

    2014-08-01

    Full Text Available Estimating the early parent–child bonding relationship can be valuable in research and practice. Retrospective dimensional measures of parental bonding provide a means for assessing the experience of the early parent–child relationship. However, combinations of dimensional scores may provide information that is not readily captured with a dimensional approach. This study was designed to assess the presence of homogeneous groups in the population with similar profiles on parental bonding dimensions. Using a short version of the Parental Bonding Instrument (PBI, three parental bonding dimensions (care, authoritarianism, and overprotection were used to assess the presence of unobserved groups in the population using latent profile analysis. The class solutions were regressed on 23 covariates (demographics, parental psychopathology, loss events, and childhood contextual factors to assess the validity of the class solution. The results indicated four distinct profiles of parental bonding for fathers as well as mothers. Parental bonding profiles were significantly associated with a broad range of covariates. This person-centered approach to parental bonding has broad utility in future research which takes into account the effect of parent–child bonding, especially with regard to “affectionless control” style parenting.

  3. Steric Nature of the Bite Angle. A Closer and a Broader Look

    NARCIS (Netherlands)

    van Zeist, W.-J.; Bickelhaupt, F.M.

    2011-01-01

    The bite angle (ligand-metal-ligand angle) is known to greatly influence the activity of catalytically active transition-metal complexes towards bond activation. Here, we have computationally explored how and why the bite angle has such effects in a wide range of prototypical C-X bonds and palladium

  4. 1 mil gold bond wire study.

    Energy Technology Data Exchange (ETDEWEB)

    Huff, Johnathon; McLean, Michael B.; Jenkins, Mark W.; Rutherford, Brian Milne

    2013-05-01

    In microcircuit fabrication, the diameter and length of a bond wire have been shown to both affect the current versus fusing time ratio of a bond wire as well as the gap length of the fused wire. This study investigated the impact of current level on the time-to-open and gap length of 1 mil by 60 mil gold bond wires. During the experiments, constant current was provided for a control set of bond wires for 250ms, 410ms and until the wire fused; non-destructively pull-tested wires for 250ms; and notched wires. The key findings were that as the current increases, the gap length increases and 73% of the bond wires will fuse at 1.8A, and 100% of the wires fuse at 1.9A within 60ms. Due to the limited scope of experiments and limited data analyzed, further investigation is encouraged to confirm these observations.

  5. Directionality of Cation/Molecule Bonding in Lewis Bases Containing the Carbonyl Group.

    Science.gov (United States)

    Valadbeigi, Younes; Gal, Jean-François

    2017-09-14

    Relationship between the C═O-X + (X = H, Li, Na, K, Al, Cu) angle and covalent characteristic of the X + -M (M = CH 2 O, CH 3 CHO, acetone, imidazol-2-one (C 2 H 2 N 2 O), cytosine, γ-butyrolactone) was investigated, theoretically. The calculated electron densities ρ at the bond critical points revealed that the covalency of the M-X + interaction depended on the nature of the cation and varied as H + > Cu + > Al + > Li + > Na + > K + . The alkali cations tended to participate in electrostatic interactions and aligned with the direction of the molecule dipole or local dipole of C═O group to form linear C═O-X geometries. Because of overlapping with lone-pair electrons of the sp 2 carbonyl oxygen, the H + and Cu + formed a bent C═O-X angle. Al + displayed an intermediate behavior; the C═O-Al angle was 180° in [CH 2 O/Al] + (mainly electrostatic), but when the angle was bent (146°) under the effect of local dipole of an adjacent imine group in cytosine, the covalency of the CO-Al + interaction increased. The C═O-X angles in M/X + adduct ions were scanned in different O-X bond lengths. It was found that the most favorable C═O-X angle depended on the O-X bond length. This dependency was attributed to variation of covalent and electrostatic contributions with O-X distance. In addition, the structures of [CH 2 S/X] + and [CH 2 Se/X] + were studied, and only bent C═S-X and C═Se-X angles were obtained for all cations, although the dipole vectors of CH 2 S and CH 2 Se coincide with the C═S and C═Se bonds. The bending of the C═S-X and C═Se-X angles was attributed to the covalent characteristic of S-X and Se-X interactions due to high polarizability of S and Se atoms.

  6. Tiny incident light angle sensor

    Science.gov (United States)

    Mitrenga, D.; Schädel, M.; Winzer, A. T.; Völlmeke, S.; Preuß, K. D.; Freitag, J.; Brodersen, O.

    2017-05-01

    A novel device for detecting the intensity and the angles of incoming light is presented. The silicon chip with 1 mm edge length comprises a segmented photo diode with four active areas within the inclined surfaces of a deep etched cavity. Simple signal difference analysis of these signals allow for accurate azimuth and inclination measurement in the range of 0 to 360° and 0 to 55°, respectively. Using an artificial neural network (ANN) calibration strategy the operation range of inclination can be increased up to 85° with typical angle errors below 2°. In this report we present details on design, fabrication, signal analysis and calibration strategies.

  7. Small angle neutron scattering

    International Nuclear Information System (INIS)

    Dasannacharya, B.A.; Goyal, P.S.

    1997-01-01

    Small angle neutron scattering (SANS) is one of the most popular neutron scattering technique both for the basic research and as a tool in the hands of applied scientist. SANS is used for studying the structure of a material on a length scale of 10 - 1000 A. SANS is a diffraction experiment that involves scattering of a monocromatic beam of neutrons in order to obtain structural information about macromolecules and heterogeneities. This paper will discuss the design of SANS spectrometers with a special emphasis on the instruments which are better suited for medium flux reactors. The design of several different types of SANS spectrometers will be given. The optimization procedures and appropriate modifications to suit the budget and the space will be discussed. As an example, the design of a SANS spectrometer at CIRUS reactor Trombay will be given. (author)

  8. Kondo length in bosonic lattices

    Science.gov (United States)

    Giuliano, Domenico; Sodano, Pasquale; Trombettoni, Andrea

    2017-09-01

    Motivated by the fact that the low-energy properties of the Kondo model can be effectively simulated in spin chains, we study the realization of the effect with bond impurities in ultracold bosonic lattices at half filling. After presenting a discussion of the effective theory and of the mapping of the bosonic chain onto a lattice spin Hamiltonian, we provide estimates for the Kondo length as a function of the parameters of the bosonic model. We point out that the Kondo length can be extracted from the integrated real-space correlation functions, which are experimentally accessible quantities in experiments with cold atoms.

  9. Small-angle scattering on soft materials

    International Nuclear Information System (INIS)

    Mortensen, K.

    1994-01-01

    Small angle x-ray and neutron scattering provides tools for investigation of structures on the length scale 10 to 1000 A. This is the length scale which is relevant for many topics within soft materials, like biological macromolecules, polymers, colloids, etc. The very large difference between the scattering amplitude of neutrons by regular hydrogen and deuterium makes neutron scattering a very important technique within soft condensed matter. The basic theory for small angle scattering is reviewed. Experimental results obtained by small angle scattering are shown, with emphasis on soft materials. (author). 33 refs, 6 figs, 1 tab

  10. Bond-Slip Relationship for CFRP Sheets Externally Bonded to Concrete under Cyclic Loading.

    Science.gov (United States)

    Li, Ke; Cao, Shuangyin; Yang, Yue; Zhu, Juntao

    2018-02-26

    The objective of this paper was to explore the bond-slip relationship between carbon fiber-reinforced polymer (CFRP) sheets and concrete under cyclic loading through experimental and analytical approaches. Modified beam tests were performed in order to gain insight into the bond-slip relationship under static and cyclic loading. The test variables are the CFRP-to-concrete width ratio, and the bond length of the CFRP sheets. An analysis of the test results in this paper and existing test results indicated that the slope of the ascending segment of the bond-slip curve decreased with an increase in the number of load cycles, but the slip corresponding to the maximum shear stress was almost invariable as the number of load cycles increased. In addition, the rate of reduction in the slope of the ascending range of the bond-slip curve during cyclic loading decreased as the concrete strength increased, and increased as the load level or CFRP-to-concrete width ratio enhanced. However, these were not affected by variations in bond length if the residual bond length was longer than the effective bond length. A bilinear bond-slip model for CFRP sheets that are externally bonded to concrete under cyclic loading, which considered the effects of the cyclic load level, concrete strength, and CFRP-to-concrete ratio, was developed based on the existing static bond-slip model. The accuracy of this proposed model was verified by a comparison between this proposed model and test results.

  11. O comprimento dos túneis femorais varia com a flexão do joelho na reconstrução anatômica do ligamento cruzado anterior Femoral tunnels' length changes with knee flexion angle in anatomical anterior cruciate ligament reconstruction

    Directory of Open Access Journals (Sweden)

    Julio Cesar Gali

    2012-04-01

    Full Text Available OBJETIVO: O propósito de nosso trabalho foi avaliar o efeito que o grau de flexão do joelho, durante a perfuração dos túneis femorais, pode causar no comprimento desses túneis, na reconstrução anatômica do ligamento cruzado anterior. MÉTODOS: Medimos o comprimento dos túneis femorais anteromedial e posterolateral do ligamento cruzado anterior, em 20 peças anatômicas de joelhos desemparelhadas, 10 direitas e 10 esquerdas, todas com a cartilagem e ligamentos cruzados íntegros. Os túneis foram perfurados com os joelhos flexionados a 90, 110 e 130 graus de flexão, através do portal anteromedial acessório, com uma broca de 2,5mm. Os estudos estatísticos foram realizadas pela análise de variância de Friedman e pelo teste de Mann-Whitney. RESULTADO: A média dos comprimentos dos túneis femorais anteromediais medidos com os joelhos flexionados a 90, 110 e 130 graus foram 33,7 ± 3,72mm, 37,4 ± 2,93mm e 38,8 ± 3,31mm, respectivamente. Para o comprimento dos túneis posterolaterais, os resultados obtidos a 90, 110 e 130 graus foram 32,1 ± 4,24mm, 37,3 ± 4,85mm e 38,4 ± 2,51mm, respectivamente. A análise de variância de Friedman mostrou diferença significativa entre os comprimentos dos túneis perfurados com 90 e 110 graus de flexão das peças, porém não mostrou diferença significativa entre os obtidos com flexão de 110e 130 graus (p OBJECTIVE: The objective of our study was to evaluate the effect that knee flexion angle while femoral tunnels are being drilled may have on the length of these tunnels, in anatomical reconstruction of the anterior cruciate ligament. METHODS: We measured the lengths of anteromedial and posterolateral tunnels for the anterior cruciate ligament in 20 unpaired anatomical knee specimens (10 right and 10 left knees, all with the cartilage and cruciate ligaments intact. Tunnels were drilled with the knees flexed at 90º, 110º and 130º, through the accessory anteromedial portal, with a 2.5 mm

  12. Radiographic assessment of endodontic working length

    OpenAIRE

    Osama S Alothmani; Lara T Friedlander; Nicholas P Chandler

    2013-01-01

    The use of radiographs for working length determination is usual practice in endodontics. Exposing radiographs following the principles of the paralleling technique allows more accurate length determination compared to the bisecting-angle method. However, it has been reported that up to 28.5% of cases can have the file tip extending beyond the confines of the root canals despite an acceptable radiographic appearance. The accuracy of radiographic working length determination could be affected ...

  13. Comparative biometric study between plateau iris configuration and primary open angle glaucoma with narrow angle.

    Science.gov (United States)

    Diniz Filho, Alberto; Cronemberger, Sebastião; Mérula, Rafael Vidal; Calixto, Nassim

    2009-01-01

    To investigate biometrically the differences between plateau iris configuration (PIC) eyes and primary open angle glaucoma with narrow angle eyes. A comparative study involving a case series with 20 eyes of 11 plateau iris configuration patients and 45 eyes of 27 primary open angle glaucoma with narrow angle eyes patients was done. The following measurements were taken: corneal curvature, central corneal thickness, anterior chamber depth, lens thickness (LT), axial length (AL), lens thickness and axial length ratio, lens position (LP) and relative lens position (RLP). The plateau iris configuration eyes presented a higher corneal cuvature value than primary open angle glaucoma with narrow angle eyes eyes but not with clinical and statistical difference (P=0.090). The plateau iris configuration eyes demonstrated a higher central corneal thickness, with statistical significance, when compared to primary open angle glaucoma with narrow angle eyes (P=0.010). Statistical significant difference between plateau iris configuration and primary open angle glaucoma with narrow angle eyes was found in axial length (21.69 +/- 0.98 vs. 22.42 +/- 0.89; P=0.003). No significant difference was found when anterior chamber depth (2.62 +/- 0.23 vs. 2.71 +/- 0.31; P=0.078), LT (4.67 +/- 0.36 vs. 4.69 +/- 0.45; P=0.975), LT/AL (2.16 +/- 0.17 vs. 2.10 +/- 0.21; P=0.569), LP (4.95 +/- 0.25 vs. 5.06 +/- 0.34; P=0.164) and RLP (0.23 +/- 0.01 vs. 0.22 +/- 0.14; P=0.348) were evaluated. The eyes with plateau iris configuration presented statistical significantly shorter axial length and higher central corneal thickness than primary open angle glaucoma with narrow angle eyes.

  14. Small angle neutron scattering study of the conformation of poly(ethylene oxide) dissolved in deep eutectic solvents.

    Science.gov (United States)

    Chen, Zhengfei; McDonald, Samila; FitzGerald, Paul; Warr, Gregory G; Atkin, Rob

    2017-11-15

    The conformation of poly(ethylene oxide) (PEO) in deep eutectic solvents (DESs) is determined by the polymer-solvent interactions, especially hydrogen bonding interactions. The hypothesis for this work is that the hydrogen bonding environment of a DES can be varied via changing the cation or hydrogen bond donor (HBD), and therefore the solvent quality for PEO; the anion species will also effect hydrogen bonding, but this is not examined here. Small angle neutron scattering (SANS) is used to probe the concentration dependent conformation of 36kDa PEO dissolved in DESs formed by mixing ethyl or butyl ammonium bromide with a molecular HBD (glycerol or ethylene glycol) in a 1:2 molar ratio. The radius of gyration (R g ), Flory exponent and crossover concentration (c * ) from the dilute to the semi-dilute regime of PEO in the DESs revealed by SANS and Zimm plot analysis show that these DESs are moderately good solvents for PEO. When the ammonium alkyl chain length is increased, the hydrogen bond density per unit volume decreases, and with it the solvent quality for PEO. The solvent quality is improved when the HBD is changed from glycerol to ethylene glycol due to differences in the hydrogen bonding environment for PEO. Copyright © 2017 Elsevier Inc. All rights reserved.

  15. Diffusion bonding

    International Nuclear Information System (INIS)

    Anderson, R.C.

    1976-01-01

    A method is described for joining beryllium to beryllium by diffusion bonding. At least one surface portion of at least two beryllium pieces is coated with nickel. A coated surface portion is positioned in a contiguous relationship with another surface portion and subjected to an environment having an atmosphere at a pressure lower than ambient pressure. A force is applied on the beryllium pieces for causing the contiguous surface portions to abut against each other. The contiguous surface portions are heated to a maximum temperature less than the melting temperature of the beryllium, and the applied force is decreased while increasing the temperature after attaining a temperature substantially above room temperature. A portion of the applied force is maintained at a temperature corresponding to about maximum temperature for a duration sufficient to effect the diffusion bond between the contiguous surface portions

  16. Ocular biometry in angle closure.

    Science.gov (United States)

    Razeghinejad, Mohammad Reza; Banifatemi, Mohammad

    2013-01-01

    To compare ocular biometric parameters in primary angle closure suspects (PACS), primary angle closure glaucoma (PACG) and acute primary angle closure (APAC). This cross-sectional study was performed on 113 patients including 33 cases of PACS, 45 patients with PACG and 35 subjects with APAC. Central corneal thickness (CCT), axial length (AL), anterior chamber depth (ACD) and lens thickness (LT) were measured with an ultrasonic biometer. Lens-axial length factor (LAF), relative lens position, corrected ACD (CACD) and corrected lens position were calculated. The parameters were measured bilaterally but only data from the right eyes were compared. In the APAC group, biometric parameters were also compared between affected and unaffected fellow eyes. Logistic regression analysis was performed to identify risk factors. No statistically significant difference was observed in biometric parameters between PACS and PACG eyes, or between affected and fellow eyes in the APAC group (P>0.05 for all comparisons). However, eyes with APAC had thicker cornea (P=0.001), thicker lens (PAPAC. In the APAC group, LAF (PAPAC.

  17. Crystal structure, vibrational spectra and DFT studies of hydrogen bonded 1,2,4-triazolium hydrogenselenate

    Science.gov (United States)

    Arjunan, V.; Thirunarayanan, S.; Marchewka, M. K.; Mohan, S.

    2017-10-01

    The new hydrogen bonded molecular complex 1,2,4-triazolium hydrogenselenate (THS) is prepared by the reaction of 1H-1,2,4-triazole and selenic acid. This complex is stabilised by N-H⋯O and C-H⋯O hydrogen bonding and electrostatic attractive forces between 1H and 1,2,4-triazolium cations and hydrogen selenate anions. The XRD studies revealed that intermolecular proton transfer occur from selenic acid to 1H-1,2,4-triazole molecule, results in the formation of 1,2,4-triazolium hydrogenselenate which contains 1,2,4-triazolium cations and hydrogenselenate anions. The molecular structure of THS crystal has also been optimised by using Density Functional Theory (DFT) using B3LYP/cc-pVTZ and B3LYP/6-311++G** methods in order to find the whole characteristics of the molecular complex. The theoretical structural parameters such as bond length, bond angle and dihedral angle determined by DFT methods are well agreed with the XRD parameters. The atomic charges and thermodynamic properties are also calculated and analysed. The energies of frontier molecular orbitals HOMO, LUMO, HOMO-1, LUMO+1 and LUMO-HUMO energy gap are calculated to understand the kinetic stability and chemical reactivity of the molecular complex. The natural bond orbital analysis (NBO) has been performed in order to study the intramolecular bonding interactions and delocalisation of electrons. These intra molecular charge transfer may induce biological activities such as antimicrobials, antiinflammatory, antifungal etc. The complete vibrational assignments of THS have been performed by using FT-IR and FT-Raman spectra.

  18. Contact Angle Goniometer

    Data.gov (United States)

    Federal Laboratory Consortium — Description:The FTA32 goniometer provides video-based contact angle and surface tension measurement. Contact angles are measured by fitting a mathematical expression...

  19. Effect of coordination on bond properties: A first principles study

    Indian Academy of Sciences (India)

    Wintec

    bond lengths and radial force constants (within a nearest-neighbour model), we find that both decrease smoothly as coordination is reduced. The effect of dimensionality appears to be small. We find that the force constants at equilibrium vary as the inverse eighth power of the equilibrium bond length. We also find evi-.

  20. Molecular bond selective x-ray scattering for nanoscale analysis of soft matter

    Science.gov (United States)

    Mitchell, G. E.; Landes, B. G.; Lyons, J.; Kern, B. J.; Devon, M. J.; Koprinarov, I.; Gullikson, E. M.; Kortright, J. B.

    2006-07-01

    We demonstrate the utility of resonant soft x-ray scattering in characterizing heterogeneous chemical structure at nanometer length scales in polymer films and nanostructures. Resonant enhancements near the carbon K edge bring bond specific contrast and increased sensitivity to bridge a gap between x-ray absorption contrast in chemical sensitive imaging and higher spatial resolution hard x-ray and neutron small-angle scattering. Chemical bond sensitivity is illustrated in the scattering from latex spheres of differing chemistry and size. Resonant enhancements are then shown to yield sensitivity to heterogeneity in two-phase polymer films for which hard x-ray and nondeuterated neutron scattering lack sensitivity due to low contrast.

  1. Direct tomography with chemical-bond contrast.

    Science.gov (United States)

    Huotari, Simo; Pylkkänen, Tuomas; Verbeni, Roberto; Monaco, Giulio; Hämäläinen, Keijo

    2011-05-29

    Three-dimensional (3D) X-ray imaging methods have advanced tremendously during recent years. Traditional tomography uses absorption as the contrast mechanism, but for many purposes its sensitivity is limited. The introduction of diffraction, small-angle scattering, refraction, and phase contrasts has increased the sensitivity, especially in materials composed of light elements (for example, carbon and oxygen). X-ray spectroscopy, in principle, offers information on element composition and chemical environment. However, its application in 3D imaging over macroscopic length scales has not been possible for light elements. Here we introduce a new hard-X-ray spectroscopic tomography with a unique sensitivity to light elements. In this method, dark-field section images are obtained directly without any reconstruction algorithms. We apply the method to acquire the 3D structure and map the chemical bonding in selected samples relevant to materials science. The novel aspects make this technique a powerful new imaging tool, with an inherent access to the molecular-level chemical environment. © 2011 Macmillan Publishers Limited. All rights reserved

  2. Understanding Bonds - Denmark

    DEFF Research Database (Denmark)

    Rimmer, Nina Røhr

    2016-01-01

    a specified rate of interest during the life of the bond and to repay the face value of the bond (the principal) when it “matures,” or comes due. Among the types of bonds you can choose from are: Government securities, municipal bonds, corporate bonds, mortgage and asset-backed securities, federal agency...

  3. Structure and properties of aqueous methylcellulose gels by small-angle neutron scattering.

    Science.gov (United States)

    Chatterjee, Tirtha; Nakatani, Alan I; Adden, Roland; Brackhagen, Meinolf; Redwine, David; Shen, Hongwei; Li, Yongfu; Wilson, Tricia; Sammler, Robert L

    2012-10-08

    Cold, semidilute, aqueous solutions of methylcellulose (MC) are known to undergo thermoreversible gelation when warmed. This study focuses on two MC materials with much different gelation performance (gel temperature and hot gel modulus) even though they have similar metrics of their coarse-grained chemical structure (degree-of-methylether substitution and molecular weight distribution). Small-angle neutron scattering (SANS) experiments were conducted to probe the structure of the aqueous MC materials at pre- and postgel temperatures. One material (MC1, higher gel temperature) exhibited a single almost temperature-insensitive gel characteristic length scale (ζ(c) = 1090 ± 50 Å) at postgelation temperatures. This length scale is thought to be the gel blob size between network junctions. It also coincides with the length scale between entanglement sites measured with rheology studies at pregel temperatures. The other material (MC2, lower gel temperature) exhibited two distinct length scales at all temperatures. The larger length scale decreased as temperature increased. Its value (ζ(c1) = 1046 ± 19 Å) at the lowest pregel temperature was indistinguishable from that measured for MC1, and reached a limiting value (ζ(c1) = 450 ± 19 Å) at high temperature. The smaller length scale (ζ(c2) = 120 to 240 Å) increased slightly as temperature increased, but remained on the order of the chain persistence length (130 Å) measured at pregel temperatures. The smaller blob size (ζ(c1)) of MC2 suggests a higher bond energy or a stiffer connectivity between network junctions. Moreover, the number density of these blobs, at the same reduced temperature with respect to the gel temperature, is orders of magnitude higher for the MC2 gels. Presumably, the smaller gel length scale and higher number density lead to higher hot gel modulus for the low gel temperature material.

  4. Hydrogen bonds and twist in cellulose microfibrils.

    Science.gov (United States)

    Kannam, Sridhar Kumar; Oehme, Daniel P; Doblin, Monika S; Gidley, Michael J; Bacic, Antony; Downton, Matthew T

    2017-11-01

    There is increasing experimental and computational evidence that cellulose microfibrils can exist in a stable twisted form. In this study, atomistic molecular dynamics (MD) simulations are performed to investigate the importance of intrachain hydrogen bonds on the twist in cellulose microfibrils. We systematically enforce or block the formation of these intrachain hydrogen bonds by either constraining dihedral angles or manipulating charges. For the majority of simulations a consistent right handed twist is observed. The exceptions are two sets of simulations that block the O2-O6' intrachain hydrogen bond, where no consistent twist is observed in multiple independent simulations suggesting that the O2-O6' hydrogen bond can drive twist. However, in a further simulation where exocyclic group rotation is also blocked, right-handed twist still develops suggesting that intrachain hydrogen bonds are not necessary to drive twist in cellulose microfibrils. Copyright © 2017 Elsevier Ltd. All rights reserved.

  5. The HBN Angle

    Directory of Open Access Journals (Sweden)

    Harsh Bhagvatiprasad Dave

    2015-01-01

    Full Text Available Aim: The purpose of this study was to establish a new cephalometric measurement, named the Harsh Bhagvatiprasad Nita angle (HBN, to assess the sagittal jaw relationship with accuracy and reproducibility. Materials and Methods: Three hundred pretreatment lateral cephalograms (100 each of Class I, II, and III were taken from the Department of Orthodontics and Dentofacial Orthopedics of Rajasthan Dental College and Hospital, Jaipur (Rajasthan and were subdivided into skeletal Class I, II, and III based on ANB, Wits appraisal, and Beta angle. This angle uses 3 skeletal landmarks the "C" (apparent axis of the condyle, "M" (midpoint of the premaxilla, and "G" (center of the largest circle that is tangent to the internal inferior, anterior, and posterior surfaces of the mandibular symphysis. Results: The result of the mean and standard deviation for the HBN angle were calculated in all three skeletal groups. After using one-way analysis of variance and post-hoc multiple comparisons by using Tukey′s honestly significant difference, homogeneous subsets, receiver operating characteristics (ROC curve - to differentiate Class II with Class I, ROC curve - to differentiate Class III with Class I, Reliability analysis with interclass correlation of HBN angle with other angles, we obtained results that showed that a patient with a HBN angle 40° and 46° can be considered to have a Class I skeletal pattern. Conclusions: A new angle, the HBN angle, was developed as a diagnostic aid to evaluate the sagittal jaw relationship more consistently. HBN angle 40° and 46° can be considered to have a Class I skeletal pattern, a more acute HBN angle indicates a Class II skeletal pattern, and a more obtuse HBN angle indicates a Class III skeletal pattern.

  6. On the dip angle of subducting plates

    Science.gov (United States)

    Hsui, Albert T.; Tang, Xiao-Ming; Toksoz, M. Nafi

    1990-01-01

    A new approximate analytic model is developed for the thermal structure of a subducting plate with a finite length. This model provides the capability of easily examining the thermal and mechanical structure of a subducting plate with different lengths and at different angles. Also, the torque balance of a descending plate can be examined, and effects such as the leading edge effect, the adiabatic compression effect, and the phase change effect can be incorporated. A comparison with observed data indicates that short slabs are likely under torque equilibrium at present, while long slabs are probably dominated by their gravitational torques such that their dip angles are transient, moving toward a steeper dip angle similar to that of the Mariana slab.

  7. Quantum mechanics models of the methanol dimer: OH⋯O hydrogen bonds of β-d-glucose moieties from crystallographic data.

    Science.gov (United States)

    Cintrón, Michael Santiago; Johnson, Glenn P; French, Alfred D

    2017-04-18

    The interaction of two methanol molecules, simplified models of carbohydrates and cellulose, was examined using a variety of quantum mechanics (QM) levels of theory. Energy plots for hydrogen bonding distance (H⋯O) and angle (OH⋯O) were constructed. All but two experimental structures were located in stabilized areas on the vacuum phase energy plots. Each of the 399 models was analyzed with Bader's atoms-in-molecules (AIM) theory, which showed a widespread ability by the dimer models to form OH⋯O hydrogen bonds that have bond paths and Bond Critical Points. Continuum solvation calculations suggest that a portion of the energy-stabilized structures could occur in the presence of water. A survey of the Cambridge Structural Database (CSD) for all donor-acceptor interactions in β-D-glucose moieties examined the similarities and differences among the hydroxyl groups and acetal oxygen atoms that participate in hydrogen bonds. Comparable behavior was observed for the O2H, O3H, O4H, and O6H hydroxyls, acting either as acceptors or donors. Ring O atoms showed distinct hydrogen bonding behavior that favored mid-length hydrogen bonds. Published by Elsevier Ltd.

  8. Ocular Biometry in Angle Closure

    Directory of Open Access Journals (Sweden)

    Mohammad Reza Razeghinejad

    2013-01-01

    Full Text Available Purpose: To compare ocular biometric parameters in primary angle closure suspects (PACS, primary angle closure glaucoma (PACG and acute primary angle closure (APAC. Methods: This cross-sectional study was performed on 113 patients including 33 cases of PACS, 45 patients with PACG and 35 subjects with APAC. Central corneal thickness (CCT, axial length (AL, anterior chamber depth (ACD and lens thickness (LT were measured with an ultrasonic biometer. Lens-axial length factor (LAF, relative lens position, corrected ACD (CACD and corrected lens position were calculated. The parameters were measured bilaterally but only data from the right eyes were compared. In the APAC group, biometric parameters were also compared between affected and unaffected fellow eyes. Logistic regression analysis was performed to identify risk factors. Results: No statistically significant difference was observed in biometric parameters between PACS and PACG eyes, or between affected and fellow eyes in the APAC group (P>0.05 for all comparisons. However, eyes with APAC had thicker cornea (P=0.001, thicker lens (P<0.0001, shallower ACD (P=0.009, shallower CACD (P=0.003 and larger LAF (P<0.0001. Based on ROC curve analysis, lower ACD, and larger LT, LAF and CCT values were associated with APAC. In the APAC group, LAF (P<0.0001 and CCT (P=0.001 were significant risk factors. Conclusion: This study revealed no significant difference in biometric characteristics in eyes with PACS and PACG. However, larger LAF and CCT were predictive of APAC.

  9. Wire bonding in microelectronics

    CERN Document Server

    Harman, George G

    2010-01-01

    Wire Bonding in Microelectronics, Third Edition, has been thoroughly revised to help you meet the challenges of today's small-scale and fine-pitch microelectronics. This authoritative guide covers every aspect of designing, manufacturing, and evaluating wire bonds engineered with cutting-edge techniques. In addition to gaining a full grasp of bonding technology, you'll learn how to create reliable bonds at exceedingly high yields, test wire bonds, solve common bonding problems, implement molecular cleaning methods, and much more. Coverage includes: Ultrasonic bonding systems and technologies, including high-frequency systems Bonding wire metallurgy and characteristics, including copper wire Wire bond testing Gold-aluminum intermetallic compounds and other interface reactions Gold and nickel-based bond pad plating materials and problems Cleaning to improve bondability and reliability Mechanical problems in wire bonding High-yield, fine-pitch, specialized-looping, soft-substrate, and extreme-temperature wire bo...

  10. Reading Angles in Maps

    Science.gov (United States)

    Izard, Véronique; O'Donnell, Evan; Spelke, Elizabeth S.

    2014-01-01

    Preschool children can navigate by simple geometric maps of the environment, but the nature of the geometric relations they use in map reading remains unclear. Here, children were tested specifically on their sensitivity to angle. Forty-eight children (age 47:15-53:30 months) were presented with fragments of geometric maps, in which angle sections…

  11. Optimal reconstruction angles

    International Nuclear Information System (INIS)

    Cook, G.O. Jr.; Knight, L.

    1979-07-01

    The question of optimal projection angles has recently become of interest in the field of reconstruction from projections. Here, studies are concentrated on the n x n pixel space, where literative algorithms such as ART and direct matrix techniques due to Katz are considered. The best angles are determined in a Gauss--Markov statistical sense as well as with respect to a function-theoretical error bound. The possibility of making photon intensity a function of angle is also examined. Finally, the best angles to use in an ART-like algorithm are studied. A certain set of unequally spaced angles was found to be preferred in several contexts. 15 figures, 6 tables

  12. Radiographic assessment of endodontic working length

    Directory of Open Access Journals (Sweden)

    Osama S Alothmani

    2013-01-01

    Full Text Available The use of radiographs for working length determination is usual practice in endodontics. Exposing radiographs following the principles of the paralleling technique allows more accurate length determination compared to the bisecting-angle method. However, it has been reported that up to 28.5% of cases can have the file tip extending beyond the confines of the root canals despite an acceptable radiographic appearance. The accuracy of radiographic working length determination could be affected by the location of the apical foramen, tooth type, canal curvature and superimposition of surrounding structures. Variations among observers by virtue of training and experience may also influence the accuracy of the procedure. The interpretation of radiographs could be affected by film speed and viewing conditions, with the superiority of digital imaging over conventional radiography for working length determination remaining debatable. The combination of several methods is recommended for acquiring the most accurate working length.

  13. Comparison of Anterior Segment-Optical Coherence Tomography Parameters in Phacomorphic Angle Closure and Acute Angle Closure Eyes.

    Science.gov (United States)

    Moghimi, Sasan; Ramezani, Farshid; He, Mingguang; Coleman, Anne L; Lin, Shan C

    2015-12-01

    The purpose of this study is to compare anterior segment-optical coherence tomography (AS-OCT) parameters in phacomorphic angle closure and acute primary angle closure (APAC) eyes. In this cross-sectional case series, a total of 134 patients with phacomorphic angle closure (28 eyes) or APAC (54 eyes), as well as normal control subjects (52 eyes), were enrolled. Patients underwent AS-OCT imaging and A-scan biometry of both eyes. Anterior chamber depth (ACD), anterior chamber area (ACA), iris thickness (IT), iris curvature, lens vault (LV), anterior vault (AV), and angle parameters including angle opening distance (AOD 500 and AOD750) and trabecular iris space area (TISA500 and TISA750) were measured in qualified images using the Zhongshan Angle Assessment Program and compared among eyes with phacomorphic angle closure, APAC, and normal control subjects. Phacomorphic angle closure and APAC eyes had smaller AOD, ACD, ACA, ACW, AV, and posterior corneal arc length and greater LV than normal controls (P APAC eyes: ACD 1042 μm (OR,12.12; P APAC eyes. In multivariate analysis, ACD, LV, AOD500, and axial length could significantly distinguish the two entities. Ocular biometric parameters can differentiate phacomorphic angle closure from APAC eyes. Shallower ACD and greater LV, axial length, and ACA are the main parameters that distinguish phacomorphic angle closure from APAC.

  14. X hydrogen bonds

    Indian Academy of Sciences (India)

    sigma electrons, can be hydrogen bond acceptors.11–14. The recent IUPAC report and recommendation on hydro gen bond have recognised the diverse nature of hydro- gen bond donors and acceptors.13,14. Unlike methane, hydrogen bonding by higher alkanes has not received much attention. One of the earlier works.

  15. Adhesive wafer bonding

    Science.gov (United States)

    Niklaus, F.; Stemme, G.; Lu, J.-Q.; Gutmann, R. J.

    2006-02-01

    Wafer bonding with intermediate polymer adhesives is an important fabrication technique for advanced microelectronic and microelectromechanical systems, such as three-dimensional integrated circuits, advanced packaging, and microfluidics. In adhesive wafer bonding, the polymer adhesive bears the forces involved to hold the surfaces together. The main advantages of adhesive wafer bonding include the insensitivity to surface topography, the low bonding temperatures, the compatibility with standard integrated circuit wafer processing, and the ability to join different types of wafers. Compared to alternative wafer bonding techniques, adhesive wafer bonding is simple, robust, and low cost. This article reviews the state-of-the-art polymer adhesive wafer bonding technologies, materials, and applications.

  16. Photoelectric angle converter

    Science.gov (United States)

    Podzharenko, Volodymyr A.; Kulakov, Pavlo I.

    2001-06-01

    The photo-electric angle transmitter of rotation is offered, at which the output voltage is linear function of entering magnitude. In a transmitter the linear phototransducer is used on the basis of pair photo diode -- operating amplifier, which output voltage is linear function of the area of an illuminated photosensitive stratum, and modulator of a light stream of the special shape, which ensures a linear dependence of this area from an angle of rotation. The transmitter has good frequent properties and can be used for dynamic measurements of an angular velocity and angle of rotation, in systems of exact drives and systems of autocontrol.

  17. A modification of the Schomaker—Stevenson rule for prediction of single bond distances

    Science.gov (United States)

    Blom, Richard; Haaland, Arne

    1985-04-01

    A modification of the Schomaker—Stevenson rule: ?c = 8.5 pm, n = 1.4, significantly reduces the discrepancy between experimental calculated bond lengths for every polar bonds between main group elements.

  18. Finite Element Bond Modeling for Indented Wires in Pretensioned Concrete Crossties

    Science.gov (United States)

    2016-04-12

    Indented wires have been increasingly employed by : concrete crosstie manufacturers to improve the bond between : prestressing steel reinforcements and concrete, as bond can : affect several critical performance measures, including transfer : length,...

  19. Angles in hyperbolic lattices

    DEFF Research Database (Denmark)

    Risager, Morten S.; Södergren, Carl Anders

    2017-01-01

    It is well known that the angles in a lattice acting on hyperbolic n -space become equidistributed. In this paper we determine a formula for the pair correlation density for angles in such hyperbolic lattices. Using this formula we determine, among other things, the asymptotic behavior of the den......It is well known that the angles in a lattice acting on hyperbolic n -space become equidistributed. In this paper we determine a formula for the pair correlation density for angles in such hyperbolic lattices. Using this formula we determine, among other things, the asymptotic behavior...... of the density function in both the small and large variable limits. This extends earlier results by Boca, Pasol, Popa and Zaharescu and Kelmer and Kontorovich in dimension 2 to general dimension n . Our proofs use the decay of matrix coefficients together with a number of careful estimates, and lead...

  20. Bond behaviour of GFRP reinforced geopolymer cement concrete

    Directory of Open Access Journals (Sweden)

    Hailu Tekle Biruk

    2017-01-01

    Full Text Available Bond plays a key role in the performance of reinforced concrete structures. Glass fibre reinforced polymer (GFRP reinforcing bar and Geopolymer cement (GPC concrete are promising alternative construction materials for steel bars and Ordinary Portland Cement (OPC concrete respectively. In this study, the bond behaviour between these two materials is investigated by using beam-end specimen tests. The bond behaviour of 15.9 mm diameter sand-coated GFRP bar was investigated. An embedment length of six and nine times the bar diameter were used. The free end and the loaded end bond-slip-relationships, the bond failure mode and the average bond stress were used to analyse each of the specimens. Additionally, the distribution of tensile and bond stress along the embedment length was investigated by installing strain gauges along the embedment length in some of the specimens. Test results indicate that a significant difference exists between the free end and loaded end bond-slip curves, which is due to the lower elastic modulus of the GFRP bars. Furthermore, it was found that the tensile and bond stress distribution along the embedment length is nonlinear and the nonlinearity changes with the load.

  1. Adsorption site and structure determination of c(2x2) N{sub 2}/Ni(100) using angle-resolved photoemission extended fine structure

    Energy Technology Data Exchange (ETDEWEB)

    Moler, E.J.; Kellar, S.A.; Huff, W.R.A. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    The authors have determined the atomic spatial structure of c(2x2) N2Ni(100) with Angle-Resolved Photoemission Extended Fine Structure (ARPEFS) from the nitrogen 1s core level using monochromatized x-rays from beamline 6.1 at SSRL and beamline 9.3.2 at the ALS. The chemically shifted N 1s peak intensities were summed together to obtain ARPEFS curves for both nitrogen atoms in the molecule. They used a new, highly-optimized program based on the Rehr-Albers scattering matrix formalism to find the adsorption site and to quantitatively determine the bond-lengths. The nitrogen molecule stands upright at an atop site, with a N-Ni bond length of 2.25(1) {angstrom}, a N-N bond length of 1.10(7) {angstrom}, and a first layer Ni-Ni spacing of 1.76(4) {angstrom}. The shake-up peak shows an identical ARPEFS diffraction pattern, confirming its intrinsic nature and supporting a previous use of this feature to decompose the peak into contributions from the chemically inequivalent nitrogen atoms. Comparison to a previously published theoretical treatment of N-N-Ni and experimental structures of analogous adsorbate systems demonstrates the importance of adsorbate-adsorbate interactions in weakly chemisorbed systems.

  2. Characterization of porous materials by small-angle scattering

    Indian Academy of Sciences (India)

    With the availability of ultra small-angle scattering instru- ments, one can investigate porous materials in the sub-micron length scale. Because of the increased accessible length scale vis-a-vis the multiple scattering effect, conventional data analysis procedures based on single scattering approximation quite often fail. The.

  3. Characterization of porous materials by small-angle scattering

    Indian Academy of Sciences (India)

    With the availability of ultra small-angle scattering instruments, one can investigate porous materials in the sub-micron length scale. Because of the increased accessible length scale vis-a-vis the multiple scattering effect, conventional data analysis procedures based on single scattering approximation quite often fail.

  4. Halogen Bonds in Novel Polyhalogen Monoanions.

    Science.gov (United States)

    Wang, Changwei; Danovich, David; Shaik, Sason; Mo, Yirong

    2017-06-27

    Polyhalogen monoanions [X 2n+1 ] - (X=Cl and Br; n=1, 2, 3, 4, and 5) have been systematically studied using the block-localized wave function (BLW) method, which offers a valence bond (VB) analysis. For each species, the most stable isomer can be described as a central halide anion X - non-classically bonded to a number of dihalogen molecules X 2 via "halogen bonds". VB analyses confirm the dominant role of the charge-transfer interaction between the lone pair on X - and the σ-anti-bonding orbital of X 2 molecule (n→σ*) in X 3 - and higher analogues. Thus, our study demonstrates that these halogen bonds are essentially dative covalent interactions. Importantly, the charge-transfer interaction between [X 2n-1 ] - and X 2 decreases with the increasing n, in accord with the weakening of the Lewis basicity as characterized by the corresponding HOMO energy. The reduction of the charge transfer interaction underscores the reduction of covalence in halogen bonds in [X 2n+1 ] - . This tendency highlights the anti-cooperative effect in polyhalogen monoanions. All in all, the halogen bond between X - and nX 2 molecules exhibits the same trends as in X - with a single X 2 molecule. In other words, halogen bonding in the larger clusters derives from the same bonding mechanism as the [X 3 ] - anion. As such, the X - ⋅⋅⋅X 2 halogen bond at different bond lengths forms a gauge of covalence for the entire [X 2n+1 ] - family. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Fibre operating lengths of human lower limb muscles during walking.

    Science.gov (United States)

    Arnold, Edith M; Delp, Scott L

    2011-05-27

    Muscles actuate movement by generating forces. The forces generated by muscles are highly dependent on their fibre lengths, yet it is difficult to measure the lengths over which muscle fibres operate during movement. We combined experimental measurements of joint angles and muscle activation patterns during walking with a musculoskeletal model that captures the relationships between muscle fibre lengths, joint angles and muscle activations for muscles of the lower limb. We used this musculoskeletal model to produce a simulation of muscle-tendon dynamics during walking and calculated fibre operating lengths (i.e. the length of muscle fibres relative to their optimal fibre length) for 17 lower limb muscles. Our results indicate that when musculotendon compliance is low, the muscle fibre operating length is determined predominantly by the joint angles and muscle moment arms. If musculotendon compliance is high, muscle fibre operating length is more dependent on activation level and force-length-velocity effects. We found that muscles operate on multiple limbs of the force-length curve (i.e. ascending, plateau and descending limbs) during the gait cycle, but are active within a smaller portion of their total operating range.

  6. Changes in the foot angle after calcaneal fractures

    International Nuclear Information System (INIS)

    Frahm, R.; Fritz, H.; Drescher, E.

    1989-01-01

    Forty fractured calcanei (13 without and 27 with involvement of the joint) were examined by CT and the angle of the hind foot measured. Following a typical compression fracture there is a negative calcaneusvalgus angle, i.e. varus deformity of the tuberosity fragment. The sustentaculum angle is increased. There are changes in the talo-calcaneal and calcaneo-cuboidal angles. The length ratio of calcaneus to talus is reduced. Reproducible measurements make it possible to compare the results of operative correction and of changes in shape following conservative treatment, e.g. during weight-bearing. (orig.) [de

  7. Telomere length analysis.

    Science.gov (United States)

    Canela, Andrés; Klatt, Peter; Blasco, María A

    2007-01-01

    Most somatic cells of long-lived species undergo telomere shortening throughout life. Critically short telomeres trigger loss of cell viability in tissues, which has been related to alteration of tissue function and loss of regenerative capabilities in aging and aging-related diseases. Hence, telomere length is an important biomarker for aging and can be used in the prognosis of aging diseases. These facts highlight the importance of developing methods for telomere length determination that can be employed to evaluate telomere length during the human aging process. Telomere length quantification methods have improved greatly in accuracy and sensitivity since the development of the conventional telomeric Southern blot. Here, we describe the different methodologies recently developed for telomere length quantification, as well as their potential applications for human aging studies.

  8. Bonded and Stitched Composite Structure

    Science.gov (United States)

    Zalewski, Bart F. (Inventor); Dial, William B. (Inventor)

    2014-01-01

    A method of forming a composite structure can include providing a plurality of composite panels of material, each composite panel having a plurality of holes extending through the panel. An adhesive layer is applied to each composite panel and a adjoining layer is applied over the adhesive layer. The method also includes stitching the composite panels, adhesive layer, and adjoining layer together by passing a length of a flexible connecting element into the plurality of holes in the composite panels of material. At least the adhesive layer is cured to bond the composite panels together and thereby form the composite structure.

  9. Australia's Bond Home Bias

    OpenAIRE

    Anil V. Mishra; Umaru B. Conteh

    2014-01-01

    This paper constructs the float adjusted measure of home bias and explores the determinants of bond home bias by employing the International Monetary Fund's high quality dataset (2001 to 2009) on cross-border bond investment. The paper finds that Australian investors' prefer investing in countries with higher economic development and more developed bond markets. Exchange rate volatility appears to be an impediment for cross-border bond investment. Investors prefer investing in countries with ...

  10. Alkyl Radicals as Hydrogen Bond Acceptors: Computational Evidence

    DEFF Research Database (Denmark)

    Hammerum, Steen

    2009-01-01

    , and gives rise to pronounced shifts of IR stretching frequencies and to increased absorption intensities. The hydrogen bond acceptor properties of alkyl radicals equal those of many conventional acceptors, e.g., the bond length changes and IR red-shifts suggest that tert-butyl radicals are slightly better...

  11. Enhancing wire-composite bond strength of bonded retainers with wire surface treatment.

    Science.gov (United States)

    Oesterle, L J; Shellhart, W C; Henderson, S

    2001-06-01

    Bonded orthodontic retainers with wires embedded in composite resin are commonly used for orthodontic retention. The purpose of this study was to test, in vitro, various wire surface treatments to determine the optimal method of enhancing the wire-composite bond strength. Coaxial wires and stainless steel wires with different surface treatments were bonded to bovine enamel and then pulled along their long axes with an Instron universal testing machine. Wire surface treatments included placing a right-angle bend in the wire, microetching the wire, and treating the wire with adhesion promoters; combinations of treatments were also examined. The results demonstrated a 24-fold increase in the wire-composite bond strength of wire that was microetched (sandblasted), compared with that of untreated straight wire. The difference between the amount of force required to break the bond produced by microetching alone (246.1 +/- 46.0 MPa) and that required for the bonds produced by the retentive bend (87.8 +/- 16.3 MPa), the adhesion promoters (silane, 11.0 +/- 3.1 MPa; Metal Primer, 28.5 +/- 15.8 MPa), or for any combination of surface treatments, was statistically significant. Microetching a stainless steel wire produced a higher wire-composite bond strength than that obtained from a coaxial wire (113.5 +/- 27.5 MPa). The results of this study indicate that microetching or sandblasting a stainless steel wire significantly increases the strength of the wire-composite bond.

  12. Chemical bond fundamental aspects of chemical bonding

    CERN Document Server

    Frenking, Gernot

    2014-01-01

    This is the perfect complement to ""Chemical Bonding - Across the Periodic Table"" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemica

  13. open angle glaucoma (poag)?

    African Journals Online (AJOL)

    there is a build up of pressure due to poor outflow of aqueous humor. The outflow obstruction could occur at the trabecular meshwork of the anterior chamber angle or subsequently in the episcleral vein due to raised venous pressure. Such build up of pressure results in glaucoma . Elevated intraocular pressure remains the ...

  14. The quadriceps angle

    DEFF Research Database (Denmark)

    Miles, James Edward; Frederiksen, Jane V.; Jensen, Bente Rona

    2012-01-01

    : Pelvic limbs from red foxes (Vulpes vulpes). METHODS: Q angles were measured on hip dysplasia (HD) and whole limb (WL) view radiographs of each limb between the acetabular rim, mid-point (Q1: patellar center, Q2: femoral trochlea), and tibial tuberosity. Errors of 0.5-2.0 mm at measurement landmarks...

  15. At Right Angles

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 17; Issue 9. At Right Angles. Shailesh A Shirali. Information and Announcements Volume 17 Issue 9 September 2012 pp 920-920. Fulltext. Click here to view fulltext PDF. Permanent link: https://www.ias.ac.in/article/fulltext/reso/017/09/0920-0920 ...

  16. The lateral angle revisited

    DEFF Research Database (Denmark)

    Morgan, Jeannie; Lynnerup, Niels; Hoppa, R.D.

    2013-01-01

    This article presents the results of a validation study of a previously published method of sex determination from the temporal bone. The purpose of this study was to evaluate the lateral angle method for the internal acoustic canal for accurately determining the sex of human skeletal remains usi...... method appears to be of minimal practical use in forensic anthropology and archeology....

  17. Small angle neutron scattering

    International Nuclear Information System (INIS)

    Gupta, Sanjay

    1982-01-01

    The technique of small angle neutron scattering was first used in Germany less than two decades ago. Since then it has developed very rapidly, and today it is regarded as one of the most powerful techniques in materials, chemical and biological research. During the last decade the combination of high flux reactors and sophisticated instrumentation has revolutionized the technique. This paper endeavours to present a brief but comprehensive review of small angle scattering of neutrons and its applications in solid state research. The domain in which small angle neutron scattering is particularly useful is delineated and some of the methods used in the analysis of data are discussed with special emphasis on recent developments. Typical small angle neutron scattering cameras are described. Finally some experimental results on heterogeneities in metallic systems (both static and dynamic studies), radiation damage in materials, superconductivity, magnetic materials and the technologically very important area of non-destructive testing are reviewed in order to illustrate the wide range of applicability of this technique to problems in solid state research. (author)

  18. At Right Angles

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 17; Issue 9. At Right Angles. Shailesh A Shirali. Information and Announcements Volume 17 Issue 9 September 2012 pp 920-920. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/017/09/0920-0920 ...

  19. Telomere length and depression

    DEFF Research Database (Denmark)

    Wium-Andersen, Marie Kim; Ørsted, David Dynnes; Rode, Line

    2017-01-01

    BACKGROUND: Depression has been cross-sectionally associated with short telomeres as a measure of biological age. However, the direction and nature of the association is currently unclear. AIMS: We examined whether short telomere length is associated with depression cross-sectionally as well...... as prospectively and genetically. METHOD: Telomere length and three polymorphisms, TERT, TERC and OBFC1, were measured in 67 306 individuals aged 20-100 years from the Danish general population and associated with register-based attendance at hospital for depression and purchase of antidepressant medication....... RESULTS: Attendance at hospital for depression was associated with short telomere length cross-sectionally, but not prospectively. Further, purchase of antidepressant medication was not associated with short telomere length cross-sectionally or prospectively. Mean follow-up was 7.6 years (range 0...

  20. Myofilament length dependent activation

    Energy Technology Data Exchange (ETDEWEB)

    de Tombe, Pieter P.; Mateja, Ryan D.; Tachampa, Kittipong; Mou, Younss Ait; Farman, Gerrie P.; Irving, Thomas C. (IIT); (Loyola)

    2010-05-25

    The Frank-Starling law of the heart describes the interrelationship between end-diastolic volume and cardiac ejection volume, a regulatory system that operates on a beat-to-beat basis. The main cellular mechanism that underlies this phenomenon is an increase in the responsiveness of cardiac myofilaments to activating Ca{sup 2+} ions at a longer sarcomere length, commonly referred to as myofilament length-dependent activation. This review focuses on what molecular mechanisms may underlie myofilament length dependency. Specifically, the roles of inter-filament spacing, thick and thin filament based regulation, as well as sarcomeric regulatory proteins are discussed. Although the 'Frank-Starling law of the heart' constitutes a fundamental cardiac property that has been appreciated for well over a century, it is still not known in muscle how the contractile apparatus transduces the information concerning sarcomere length to modulate ventricular pressure development.

  1. Upper Extremity Length Equalization

    OpenAIRE

    DeCoster, Thomas A.; Ritterbusch, John; Crawford, Mark

    1992-01-01

    Significant upper extremity length inequality is uncommon but can cause major functional problems. The ability to position and use the hand may be impaired by shortness of any of the long bones of the upper extremity. In many respects upper and lower extremity length problems are similar. They most commonly occur after injury to a growing bone and the treatment modalities utilized in the lower extremity may be applied to the upper extremity. These treatment options include epiphysiodesis, sho...

  2. The structure of formate on TiO{sub 2}(110) by scanned-energy and scanned-angle photoelectron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Thevuthasan, S.; Kim, Y.J.; Herman, G.S. [Pacific Northwest National Laboratory, Richland, WA (United States)] [and others

    1997-04-01

    There is a considerable interest in understanding the interaction of small organic molecules with oxide surfaces. The chemistry of formate interactions with TiO{sub 2}(110) has been investigated by several groups, but there is little information on the structure of the adsorbate/surface complex. Recently the authors combined high-energy x-ray photoelectron diffraction (XPD) measurements at PNNL with low-energy scanned-angle and scanned-energy photoelectron diffraction measurements at the ALS to investigate the structure of the formate ion on TiO{sub 2}(110) in detail. The high-energy XPD results reveal that formate binds through the oxygens in a bidentate fashion to Ti cation rows along the [001] direction with an O-C-O bond angle of about 126{degrees}. Low-energy photoelectron diffraction data, which is briefly described below, was used to identify the specific bonding geometry, including the bond length between the Ti cation and the oxygen in the formate.

  3. Crystal structure and hydrogen bonding in N-(1-deoxy-β-d-fructopyranos-1-yl-2-aminoisobutyric acid

    Directory of Open Access Journals (Sweden)

    Valeri V. Mossine

    2018-01-01

    Full Text Available The title compound, alternatively called d-fructose-2-aminoisobutyric acid (FruAib, C10H19NO7, (I, crystallizes exclusively in the β-pyranose form, with two conformationally non-equivalent molecules [(IA and (IB] in the asymmetric unit. In solution, FruAib establishes an equilibrium, with 75.6% of the population consisting of β-pyranose, 10.4% β-furanose, 10.1% α-furanose, 3.0% α-pyranose and <0.7% the acyclic forms. The carbohydrate ring in (I has the normal 2C5 chair conformation and the amino acid portion is in the zwitterion form. Bond lengths and valence angles compare well with the average values from related pyranose structures. All carboxyl, hydroxy and ammonium groups are involved in hydrogen bonding and form a three-dimensional network of infinite chains that are connected through homodromic rings and short chains. Intramolecular hydrogen bonds bridge the amino acid and sugar portions in both molecules. A comparative Hirshfeld surfaces analysis of FruAib and four other sugar–amino acids suggests an increasing role of intramolecular heteroatom interactions in crystal structures with an increasing proportion of C—H bonds.

  4. Factors influencing bonding fixed restorations

    Directory of Open Access Journals (Sweden)

    Medić Vesna

    2008-01-01

    Full Text Available INTRODUCTION Crown displacement often occurs because the features of tooth preparations do not counteract the forces directed against restorations. OBJECTIVE The purpose of this study was to evaluate the effect of preparation designs on retention and resistance of fixed restorations. METHOD The study was performed on 64 differently sized stainless steel dies. Also, caps which were used for evaluated retention were made of stainless steel for each die. After cementing the caps on experimental dies, measuring of necessary tensile forces to separate cemented caps from dies was done. Caps, which were made of a silver-palladium alloy with a slope of 60° to the longitudinal axis formed on the occlusal surface, were used for evaluating resistance. A sudden drop in load pressure recorded by the test machine indicated failure for that cap. RESULTS A significant difference was found between the tensile force required to remove the caps from the dies with different length (p<0.05 and different taper (p<0.01. The greatest retentive strengths (2579.2 N and 2989.8 N were noticed in experimental dies with the greatest length and smallest taper. No statistically significant (p>0.05 differences were found between tensile loads for caps cemented on dies with different diameter. Although there was an apparent slight increase in resistance values for caps on dies with smaller tapers, the increase in resistance for those preparation designs was not statistically significant. There was a significant difference among the resistance values for caps on dies with different length (p<0.01 and diameter (p<0.05. CONCLUSION In the light of the results obtained, it could be reasonably concluded that retention and resistance of the restoration is in inverse proportion to convergence angle of the prepared teeth. But, at a constant convergence angle, retention and resistance increase with rising length and diameter.

  5. The Bonding Situation in Metalated Ylides.

    Science.gov (United States)

    Scharf, Lennart T; Andrada, Diego M; Frenking, Gernot; Gessner, Viktoria H

    2017-03-28

    Quantum chemical calculations have been carried out to study the electronic structure of metalated ylides particularly in comparison to their neutral analogues, the bisylides. A series of compounds of the general composition Ph 3 P-C-L with L being either a neutral or an anionic ligand were analyzed and the impact of the nature of the substituent L and the total charge on the electronics and bonding situation was studied. The charge at the carbon atom as well as the dissociation energies, bond lengths, and Wiberg bond indices strongly depend on the nature of L. Here, not only the charge of the ligand but also the position of the charge within the ligand backbone plays an important role. Independent of the substitution pattern, the NBO analysis reveals the preference of unsymmetrical bonding situations (P=C-L or P-C=L) for almost all compounds. However, Lewis structures with two lone-pair orbitals at the central carbon atom are equally valid for the description of the bonding situation. This is confirmed by the pronounced lone-pair character of the frontier orbitals. Energy decomposition analysis mostly reveals the preference of several bonding situations, mostly with dative and ylidic electron-sharing bonds (e.g., P→C - -L). In general, the anionic systems show a higher preference of the ylidic bonding situations compared to the neutral analogues. However, in most of the cases different resonance structures have to be considered for the description of the "real" bonding situation. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  6. Relativistic Length Agony Continued

    Science.gov (United States)

    Redzic, D. V.

    2014-06-01

    We made an attempt to remedy recent confusing treatments of some basic relativistic concepts and results. Following the argument presented in an earlier paper (Redzic 2008b), we discussed the misconceptions that are recurrent points in the literature devoted to teaching relativity such as: there is no change in the object in Special Relativity, illusory character of relativistic length contraction, stresses and strains induced by Lorentz contraction, and related issues. We gave several examples of the traps of everyday language that lurk in Special Relativity. To remove a possible conceptual and terminological muddle, we made a distinction between the relativistic length reduction and relativistic FitzGerald-Lorentz contraction, corresponding to a passive and an active aspect of length contraction, respectively; we pointed out that both aspects have fundamental dynamical contents. As an illustration of our considerations, we discussed briefly the Dewan-Beran-Bell spaceship paradox and the 'pole in a barn' paradox.

  7. Telomere Length and Mortality

    DEFF Research Database (Denmark)

    Kimura, Masayuki; Hjelmborg, Jacob V B; Gardner, Jeffrey P

    2008-01-01

    Leukocyte telomere length, representing the mean length of all telomeres in leukocytes, is ostensibly a bioindicator of human aging. The authors hypothesized that shorter telomeres might forecast imminent mortality in elderly people better than leukocyte telomere length. They performed mortality...... telomeres predicted the death of the first co-twin better than the mTRFL did (mTRFL: 0.56, 95% confidence interval (CI): 0.49, 0.63; mTRFL(50): 0.59, 95% CI: 0.52, 0.66; mTRFL(25): 0.59, 95% CI: 0.52, 0.66; MTRFL: 0.60, 95% CI: 0.53, 0.67). The telomere-mortality association was stronger in years 3-4 than...

  8. Contact angles and their hysteresis as a measure of liquid-solid adhesion.

    Science.gov (United States)

    Extrand, C W

    2004-05-11

    The wetting behavior of a series of aliphatic polyamides was examined. Polyamides and polyethylene were molded against glass to produce smooth surfaces. After cleaning, chemical composition of the surfaces was verified with X-ray photoelectron spectroscopy. Advancing and receding contact angles were measured from small sessile water drops. Contact angles decreased with amide content while contact angle hysteresis increased. Wetting free energies calculated from contact angles were equal to those from dewetting, suggesting that contact angle hysteresis did not arise from surface anomalies, but from hydrogen bonding between water and the amide groups in the polyamide surfaces.

  9. Relationship between the angle of repose and angle of internal ...

    African Journals Online (AJOL)

    Abstract. Click on the link to view the abstract. Keywords: Angle of repose, angle of internal friction, granular materials, triaxial compression machine, moisture content. Tanzania J. Agric. Sc. (1998) Vol.1 No.2, 187-194 ...

  10. Copper wire bonding

    CERN Document Server

    Chauhan, Preeti S; Zhong, ZhaoWei; Pecht, Michael G

    2014-01-01

    This critical volume provides an in-depth presentation of copper wire bonding technologies, processes and equipment, along with the economic benefits and risks.  Due to the increasing cost of materials used to make electronic components, the electronics industry has been rapidly moving from high cost gold to significantly lower cost copper as a wire bonding material.  However, copper wire bonding has several process and reliability concerns due to its material properties.  Copper Wire Bonding book lays out the challenges involved in replacing gold with copper as a wire bond material, and includes the bonding process changes—bond force, electric flame off, current and ultrasonic energy optimization, and bonding tools and equipment changes for first and second bond formation.  In addition, the bond–pad metallurgies and the use of bare and palladium-coated copper wires on aluminum are presented, and gold, nickel and palladium surface finishes are discussed.  The book also discusses best practices and re...

  11. Polarity inversion of aluminum nitride by direct wafer bonding

    Science.gov (United States)

    Hayashi, Yusuke; Katayama, Ryuji; Akiyama, Toru; Ito, Tomonori; Miyake, Hideto

    2018-03-01

    A novel fabrication process based on direct bonding technologies is proposed and demonstrated to achieve polarity inversion in AlN. High-angle annular dark-field scanning transmission electron microscopy observation clearly showed an atomically flat bonding interface and an abrupt transition from Al polarity (+c) to N polarity (‑c) through a single monolayer. This ideal polarity inversion of III–nitride materials is expected to provide new insight into heteropolar device applications.

  12. Full Length Research Article

    African Journals Online (AJOL)

    Administrator

    Out of the 320 male sheep examined, 87(27.2%) were infected, while 9(19.1%) of the 47 females examined were infected (Table 2). Infection varied from one abattoir to another. Age related distribution of P. cervi is shown in Table 3. Out of 356 adult sheep (>2yrs) examined, 35. Full Length Research Article. 12 ...

  13. Critical angle laser refractometer

    International Nuclear Information System (INIS)

    Castrejon-Pita, J.R.; Morales, A.; Castrejon-Garcia, R.

    2006-01-01

    A simple laser refractometer based on the detection of the critical angle for liquids is presented. The calibrated refractometer presents up to 0.000 11 of uncertainty when the refractive index is in the range between 1.300 00 and 1.340 00. The experimental setup is easy to construct and the material needed is available at most optics laboratories. The calibration method is simple and can be used in other devices. The refractive index measurements in aqueous solutions of sodium chloride were carried out to test the device and a linear dependence between the refractive index and the salt concentration was found

  14. Scaling of misorientation angle distributions

    DEFF Research Database (Denmark)

    Hughes, D.A.; Chrzan, D.C.; Liu, Q.

    1998-01-01

    The measurement of misorientation angle distributions following different amounts of deformation in cold-rolled aluminum and nickel and compressed stainless steel is reported. The sealing of the dislocation cell boundary misorientation angle distributions is studied. Surprisingly, the distributio...

  15. Angle performance on optima MDxt

    Energy Technology Data Exchange (ETDEWEB)

    David, Jonathan; Kamenitsa, Dennis [Axcelis Technologies, Inc., 108 Cherry Hill Dr, Beverly, MA 01915 (United States)

    2012-11-06

    Angle control on medium current implanters is important due to the high angle-sensitivity of typical medium current implants, such as halo implants. On the Optima MDxt, beam-to-wafer angles are controlled in both the horizontal and vertical directions. In the horizontal direction, the beam angle is measured through six narrow slits, and any angle adjustment is made by electrostatically steering the beam, while cross-wafer beam parallelism is adjusted by changing the focus of the electrostatic parallelizing lens (P-lens). In the vertical direction, the beam angle is measured through a high aspect ratio mask, and any angle adjustment is made by slightly tilting the wafer platen prior to implant. A variety of tests were run to measure the accuracy and repeatability of Optima MDxt's angle control. SIMS profiles of a high energy, channeling sensitive condition show both the cross-wafer angle uniformity, along with the small-angle resolution of the system. Angle repeatability was quantified by running a channeling sensitive implant as a regular monitor over a seven month period and measuring the sheet resistance-to-angle sensitivity. Even though crystal cut error was not controlled for in this case, when attributing all Rs variation to angle changes, the overall angle repeatability was measured as 0.16 Degree-Sign (1{sigma}). A separate angle repeatability test involved running a series of V-curves tests over a four month period using low crystal cut wafers selected from the same boule. The results of this test showed the angle repeatability to be <0.1 Degree-Sign (1{sigma}).

  16. Variable angle correlation spectroscopy

    International Nuclear Information System (INIS)

    Lee, Y.K.; Lawrence Berkeley Lab., CA

    1994-05-01

    In this dissertation, a novel nuclear magnetic resonance (NMR) technique, variable angle correlation spectroscopy (VACSY) is described and demonstrated with 13 C nuclei in rapidly rotating samples. These experiments focus on one of the basic problems in solid state NMR: how to extract the wealth of information contained in the anisotropic component of the NMR signal while still maintaining spectral resolution. Analysis of the anisotropic spectral patterns from poly-crystalline systems reveal information concerning molecular structure and dynamics, yet in all but the simplest of systems, the overlap of spectral patterns from chemically distinct sites renders the spectral analysis difficult if not impossible. One solution to this problem is to perform multi-dimensional experiments where the high-resolution, isotropic spectrum in one dimension is correlated with the anisotropic spectral patterns in the other dimensions. The VACSY technique incorporates the angle between the spinner axis and the static magnetic field as an experimental parameter that may be incremented during the course of the experiment to help correlate the isotropic and anisotropic components of the spectrum. The two-dimensional version of the VACSY experiments is used to extract the chemical shift anisotropy tensor values from multi-site organic molecules, study molecular dynamics in the intermediate time regime, and to examine the ordering properties of partially oriented samples. The VACSY technique is then extended to three-dimensional experiments to study slow molecular reorientations in a multi-site polymer system

  17. Variable angle correlation spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Young Kyo [Univ. of California, Berkeley, CA (United States)

    1994-05-01

    In this dissertation, a novel nuclear magnetic resonance (NMR) technique, variable angle correlation spectroscopy (VACSY) is described and demonstrated with 13C nuclei in rapidly rotating samples. These experiments focus on one of the basic problems in solid state NMR: how to extract the wealth of information contained in the anisotropic component of the NMR signal while still maintaining spectral resolution. Analysis of the anisotropic spectral patterns from poly-crystalline systems reveal information concerning molecular structure and dynamics, yet in all but the simplest of systems, the overlap of spectral patterns from chemically distinct sites renders the spectral analysis difficult if not impossible. One solution to this problem is to perform multi-dimensional experiments where the high-resolution, isotropic spectrum in one dimension is correlated with the anisotropic spectral patterns in the other dimensions. The VACSY technique incorporates the angle between the spinner axis and the static magnetic field as an experimental parameter that may be incremented during the course of the experiment to help correlate the isotropic and anisotropic components of the spectrum. The two-dimensional version of the VACSY experiments is used to extract the chemical shift anisotropy tensor values from multi-site organic molecules, study molecular dynamics in the intermediate time regime, and to examine the ordering properties of partially oriented samples. The VACSY technique is then extended to three-dimensional experiments to study slow molecular reorientations in a multi-site polymer system.

  18. Spatial structure determination of ({radical}3 x {radical}3)R30{degrees} and (1.5 x 1.5)R18{degrees}CO on Cu(111) using angle-resolved photoemission extended fine structure

    Energy Technology Data Exchange (ETDEWEB)

    Moler, E.J.; Kellar, S.A.; Huff, W.R.A. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    The authors report a study of the spatial structure of ({radical}3 x {radical}3)R30{degrees} (low coverage) and (1.5 x 1.5)R18{degrees} (intermediate coverage) CO adsorbed on Cu(111), using the Angle-Resolved Photoemission Extended Fine Structure (ARPEFS) technique at beamline 9.3.2 at the Advanced Light Source. The CO molecule adsorbs on an atop site for both adsorption phases. Full multiple-scattering spherical-wave (MSSW) calculations were used to extract the C-Cu. bond length and the first Cu-Cu layer spacing for each adsorption phase. The authors find that the C-Cu bond length remains unchanged with increasing coverage, but the 1st Cu-Cu layer spacing contracts at the intermediate coverage. They calculate the bending mode force constant in the (1.5 x 1.5)R18{degrees} phase to be K{sub {delta}} = 2.2 (1) x 10{sup {minus}12} dyne-cm/rad from their experimentally determined bond lengths combined with previously published infra-red absorption frequencies.

  19. The chemical bond as an emergent phenomenon.

    Science.gov (United States)

    Golden, Jon C; Ho, Vinh; Lubchenko, Vassiliy

    2017-05-07

    We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that the symmetry breaking is controlled by density and electronegativity variation. We show that the bond order changes with bond deformation but in a step-like fashion, regions of near constancy separated by electronic localization transitions. These will often cause displacive transitions as well so that the bond strength, order, and length are established self-consistently. We further argue on the inherent relation of the covalent, closed-shell, and multi-center interactions with ionic and metallic bonding. All of these interactions can be viewed as distinct sectors on a phase diagram with density and electronegativity variation as control variables; the ionic and covalent/secondary sectors are associated with on-site and bond-order charge density wave, respectively, the metallic sector with an electronic fluid. While displaying a contiguity at low densities, the metallic and ionic interactions represent distinct phases separated by discontinuous transitions at sufficiently high densities. Multi-center interactions emerge as a hybrid of the metallic and ionic bond that results from spatial coexistence of delocalized and localized electrons. In the present description, the issue of the stability of a compound is that of the mutual miscibility of electronic fluids with distinct degrees of electron localization, supra-atomic ordering in complex inorganic compounds coming about naturally. The notions of electronic localization advanced hereby suggest a high throughput, automated procedure for screening candidate compounds and structures with regard to stability, without the need for computationally costly geometric optimization.

  20. Shape Bonding method

    Science.gov (United States)

    Pontius, James T. (Inventor)

    2010-01-01

    The present invention is directed to a method of bonding at least two surfaces together. The methods step of the present invention include applying a strip of adhesive to a first surface along a predefined outer boundary of a bond area and thereby defining a remaining open area there within. A second surface, or gusset plate, is affixed onto the adhesive before the adhesive cures. The strip of adhesive is allowed to cure and then a second amount of adhesive is applied to cover the remaining open area and substantially fill a void between said first and second surfaces about said bond area. A stencil may be used to precisely apply the strip of adhesive. When the strip cures, it acts as a dam to prevent overflow of the subsequent application of adhesive to undesired areas. The method results in a precise bond area free of undesired shapes and of a preferred profile which eliminate the drawbacks of the prior art bonds.

  1. Corporate Bonds in Denmark

    DEFF Research Database (Denmark)

    Tell, Michael

    2015-01-01

    Corporate financing is the choice between capital generated by the corporation and capital from external investors. However, since the financial crisis shook the markets in 2007–2008, financing opportunities through the classical means of financing have decreased. As a result, corporations have...... to think in alternative ways such as issuing corporate bonds. A market for corporate bonds exists in countries such as Norway, Germany, France, the United Kingdom and the United States, while Denmark is still behind in this trend. Some large Danish corporations have instead used foreign corporate bonds...... markets. However, NASDAQ OMX has introduced the First North Bond Market in December 2012 and new regulatory framework came into place in 2014, which may contribute to a Danish based corporate bond market. The purpose of this article is to present the regulatory changes in Denmark in relation to corporate...

  2. Corporate Bonds in Denmark

    DEFF Research Database (Denmark)

    Tell, Michael

    2015-01-01

    Corporate financing is the choice between capital generated by the corporation and capital from external investors. However, since the financial crisis shook the markets in 2007–2008, financing opportunities through the classical means of financing have decreased. As a result, corporations have...... markets. However, NASDAQ OMX has introduced the First North Bond Market in December 2012 and new regulatory framework came into place in 2014, which may contribute to a Danish based corporate bond market. The purpose of this article is to present the regulatory changes in Denmark in relation to corporate...... bonds. The purpose is further to analyse the tax consequences of issuing bonds in both a direct issue of bonds and through securitization....

  3. Gap length distributions by PEPR

    International Nuclear Information System (INIS)

    Warszawer, T.N.

    1980-01-01

    Conditions guaranteeing exponential gap length distributions are formulated and discussed. Exponential gap length distributions of bubble chamber tracks first obtained on a CRT device are presented. Distributions of resulting average gap lengths and their velocity dependence are discussed. (orig.)

  4. Length of excitable knots

    Science.gov (United States)

    Maucher, Fabian; Sutcliffe, Paul

    2017-07-01

    In this paper, we present extensive numerical simulations of an excitable medium to study the long-term dynamics of knotted vortex strings for all torus knots up to crossing number 11. We demonstrate that FitzHugh-Nagumo evolution preserves the knot topology for all the examples presented, thereby providing a field theory approach to the study of knots. Furthermore, the evolution yields a well-defined minimal length for each knot that is comparable to the ropelength of ideal knots. We highlight the role of the medium boundary in stabilizing the length of the knot and discuss the implications beyond torus knots. We also show that there is not a unique attractor within a given knot topology.

  5. Pion nucleus scattering lengths

    International Nuclear Information System (INIS)

    Huang, W.T.; Levinson, C.A.; Banerjee, M.K.

    1971-09-01

    Soft pion theory and the Fubini-Furlan mass dispersion relations have been used to analyze the pion nucleon scattering lengths and obtain a value for the sigma commutator term. With this value and using the same principles, scattering lengths have been predicted for nuclei with mass number ranging from 6 to 23. Agreement with experiment is very good. For those who believe in the Gell-Mann-Levy sigma model, the evaluation of the commutator yields the value 0.26(m/sub σ//m/sub π/) 2 for the sigma nucleon coupling constant. The large dispersive corrections for the isosymmetric case implies that the basic idea behind many of the soft pion calculations, namely, slow variation of matrix elements from the soft pion limit to the physical pion mass, is not correct. 11 refs., 1 fig., 3 tabs

  6. Length-weight and length-length relationships of freshwater wild ...

    African Journals Online (AJOL)

    Length-weight and length-length relationships of freshwater wild catfish Mystus bleekeri from Nala Daik, Sialkot, Pakistan. ... Linear regression analysis was used, first to compute the degree of relationship between length and weight and then among total (TL), standard (SL) and fork lengths (FL). LWR exhibited a highly ...

  7. Relativistic length agony continued

    Directory of Open Access Journals (Sweden)

    Redžić D.V.

    2014-01-01

    Full Text Available We made an attempt to remedy recent confusing treatments of some basic relativistic concepts and results. Following the argument presented in an earlier paper (Redžić 2008b, we discussed the misconceptions that are recurrent points in the literature devoted to teaching relativity such as: there is no change in the object in Special Relativity, illusory character of relativistic length contraction, stresses and strains induced by Lorentz contraction, and related issues. We gave several examples of the traps of everyday language that lurk in Special Relativity. To remove a possible conceptual and terminological muddle, we made a distinction between the relativistic length reduction and relativistic FitzGerald-Lorentz contraction, corresponding to a passive and an active aspect of length contraction, respectively; we pointed out that both aspects have fundamental dynamical contents. As an illustration of our considerations, we discussed briefly the Dewan-Beran-Bell spaceship paradox and the ‘pole in a barn’ paradox. [Projekat Ministarstva nauke Republike Srbije, br. 171028

  8. Modelling of Ion Transport in Solids with a General Bond Valence Based Force-Field

    OpenAIRE

    S. Adams; R.P. Rao

    2010-01-01

    Empirical bond length - bond valence relations provide insight into the link between structure of and ion transport in solid electrolytes. Building on our earlier systematic adjustment of bond valence (BV) parameters to the bond softness, here we discuss how the squared BV mismatch can be linked to the absolute energy scale and used as a general Morse-type interaction potential for analyzing low-energy pathways in ion conducting solid or mixed conductors either by an energy landscape approach...

  9. Unusual bonding and properties in main group element chemistry: rational synthesis, characterization, and experimental electron density determination of mixed-valent tetraphosphetes.

    Science.gov (United States)

    Breuers, Verena; Lehmann, Christian W; Frank, Walter

    2015-03-16

    Five dispirocyclic λ(3),λ(5)-tetraphosphetes [{R2Si(NR(1))(NR(2))P2}2] (R(1) = R(2) and R(1) ≠ R(2)) are easily prepared in almost quantitative yields via photolysis of the respective bis(trimethylsilyl)phosphanyldiazaphosphasiletidines with intense visible light. These deep-yellow low-coordinate phosphorus compounds can be considered as the first higher congeners of the well-known cyclodiphosphazenes. The tetraphosphetes are remarkably stable in air and show unexpected molecular properties related to the unique bonding situation of the central four-π-electron four-membered phosphorus ring. The extent of rhombic distortion of the central P4 ring is remarkable due to an unusually acute angle at the σ(2)-phosphorus atoms. All of the P-P bonds are approximately equal in length. The distances are in the middle of the range given by phosphorus single and double bonds. The anisotropic absorption of visible light that can easily be observed in the case of the yellow/colorless dichroic crystals of [{Me2Si(NtBu)(NtBu)P2}2] and the exceptional (31)P NMR chemical shift of the σ(2)-phosphorus atoms are the most remarkable features of the λ(3),λ(5)-tetraphosphetes. In the case of [{Me2Si(NtBu)(NtBu)P2}2], the Hansen-Coppens multipole model is applied to extract the electron density from high-resolution X-ray diffraction data obtained at 100 K. Static deformation density and topological analysis reveal a unique bonding situation in the central unsaturated P4 fragment characterized by polar σ-bonding, pronounced out-of-ring non-bonding lone pair density on the σ(2)-phosphorus atoms, and an additional non-classical three-center back-bonding contribution. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Halogen bonds in some dihalogenated phenols: applications to crystal engineering

    Directory of Open Access Journals (Sweden)

    Arijit Mukherjee

    2014-01-01

    Full Text Available 3,4-Dichlorophenol (1 crystallizes in the tetragonal space group I41/a with a short axis of 3.7926 (9 Å. The structure is unique in that both type I and type II Cl...Cl interactions are present, these contact types being distinguished by the angle ranges of the respective C—Cl...Cl angles. The present study shows that these two types of contacts are utterly different. The crystal structures of 4-bromo-3-chlorophenol (2 and 3-bromo-4-chlorophenol (3 have been determined. The crystal structure of (2 is isomorphous to that of (1 with the Br atom in the 4-position participating in a type II interaction. However, the monoclinic P21/c packing of compound (3 is different; while the structure still has O—H...O hydrogen bonds, the tetramer O—H...O synthon seen in (1 and (2 is not seen. Rather than a type I Br...Br interaction which would have been mandated if (3 were isomorphous to (1 and (2, Br forms a Br...O contact wherein its electrophilic character is clearly evident. Crystal structures of the related compounds 4-chloro-3-iodophenol (4 and 3,5-dibromophenol (5 were also determined. A computational survey of the structural landscape was undertaken for (1, (2 and (3, using a crystal structure prediction protocol in space groups P21/c and I41/a with the COMPASS26 force field. While both tetragonal and monoclinic structures are energetically reasonable for all compounds, the fact that (3 takes the latter structure indicates that Br prefers type II over type I contacts. In order to differentiate further between type I and type II halogen contacts, which being chemically distinct are expected to have different distance fall-off properties, a variable-temperature crystallography study was performed on compounds (1, (2 and (4. Length variations with temperature are greater for type II contacts compared with type I. The type II Br...Br interaction in (2 is stronger than the corresponding type II Cl...Cl interaction in (1, leading to elastic

  11. Transversely Compressed Bonded Joints

    DEFF Research Database (Denmark)

    Hansen, Christian Skodborg; Schmidt, Jacob Wittrup; Stang, Henrik

    2012-01-01

    The load capacity of bonded joints can be increased if transverse pressure is applied at the interface. The transverse pressure is assumed to introduce a Coulomb-friction contribution to the cohesive law for the interface. Response and load capacity for a bonded single-lap joint was derived using...... non-linear fracture mechanics. The results indicated a good correlation between theory and tests. Furthermore, the model is suggested as theoretical base for determining load capacity of bonded anchorages with transverse pressure, in externally reinforced concrete structures....

  12. [3-dimensional CT cephalometry before and after mandibular angle osteotomy and its clinical significance].

    Science.gov (United States)

    Li, Hui-Chao; Li, Dong-Mei; Zhang, Zhi-Yong; Lü, Chang-Sheng; Liu, Yu-Feng; Zhang, Ji; Gui, Lai

    2008-05-01

    To investigate the change of skeleton structure and masseter after mandibular angle osteotomy and its clinical significance in preoperative design. 3-dimensional CT cephalometry was performed before and after surgery in 18 cases of prominent mandibular angle. Pre- and post-operative data were compared. Significant differences between the pre- and post-operative data were found in the mandibular angle, the distance between mandibular angle, length of ramus, ectropion angle of mandibular angle, triangle Go-Me-Go, the thickness, width and length of masseter. It indicates the skeleton structure is changed and some kind of atrophy happens in the masseter after operation. So we suggest partial resection of masseter should be unnecessary for mandibular angle osteotomy.

  13. Short cervical length dilemma.

    Science.gov (United States)

    Suhag, Anju; Berghella, Vincenzo

    2015-06-01

    Preterm birth (PTB) is a leading cause of neonatal morbidity and mortality. With research efforts, the rate of PTB decreased to 11.4% in 2013. Transvaginal ultrasound (TVU) cervical length (CL) screening predicts PTB. In asymptomatic singletons without prior spontaneous PTB (sPTB), TVU CL screening should be done. If the cervix is 20 mm or less, vaginal progesterone is indicated. In asymptomatic singletons with prior sPTB, serial CL screening is indicated. In multiple gestations, routine cervical screening is not indicated. In symptomatic women with preterm labor, TVU CL screening and fetal fibronectin testing is recommended. Copyright © 2015 Elsevier Inc. All rights reserved.

  14. discouraged by queue length

    Directory of Open Access Journals (Sweden)

    P. R. Parthasarathy

    2001-01-01

    Full Text Available The transient solution is obtained analytically using continued fractions for a state-dependent birth-death queue in which potential customers are discouraged by the queue length. This queueing system is then compared with the well-known infinite server queueing system which has the same steady state solution as the model under consideration, whereas their transient solutions are different. A natural measure of speed of convergence of the mean number in the system to its stationarity is also computed.

  15. Primary length standard adjustment

    Science.gov (United States)

    Ševčík, Robert; Guttenová, Jana

    2007-04-01

    This paper deals with problems and techniques connected with primary length standard adjusting, which includes disassembling of the device and by use of the secondary laser with collimated beam and diffraction laws successively reassembling of the laser. In the reassembling process the device was enhanced with substituting the thermal grease cooling of cold finger by copper socket cooler. This improved external cooling system enables more effective cooling of molecular iodine in the cell, which allows better pressure stability of iodine vapor and easier readjustment of the system.

  16. EXPERIMENTAL INVESTIGATION ON THE EFFECT OF NATURAL TROPICAL WEATHER ON INTERFACIAL BONDING PERFORMANCE OF CFRP-CONCRETE BONDING SYSTEM

    Directory of Open Access Journals (Sweden)

    MOHD H. MOHD HASHIM

    2016-04-01

    Full Text Available The existing reinforced concrete structures may require rehabilitation and strengthening to overcome deficiencies due to defect and environmental deterioration. Fibre Reinforced Polymer (FRP-concrete bonding systems can provide solution for the deficiencies, but the durability of the bonded joint needs to be investigated for reliable structural performance. In this research the interfacial bonding behaviour of CFRP-concrete system under tropical climate exposure is main interest. A 300 mm concrete prism was bonded with CFRP plate on its two sides and exposed for 3, 6, and 9 months to laboratory environment, continuous natural weather, and wet-dry exposure in 3.5% saltwater solution at room and 40 °C temperature. The prisms were subjected to tension and compression load under bonding test to measure the strain and determine stress distribution and shear stress transfer behaviour. The results of the bonding test showed that load transfer was fairly linear and uniform at lower load level and changed to non-linear and non- uniform at higher load level. The force transfers causes the shear stress distribution being shifted along the bonded length. The combination of climate effects may have provided better curing of the bonded joints, but longer duration of exposure may be required to weaken the bond strength. Nevertheless, CFRP-concrete bonding system was only minimally affected under the tropical climate and salt solution.

  17. Chemisorption bonding and catalysis

    International Nuclear Information System (INIS)

    Danese, J.B.; Schrieffer, J.R.

    1976-01-01

    The general features of the LCAO--MO, Green's function, and multiple-scattering chi α methods and their applications to surfaces and surface-related problems are discussed. Emphasis is placed on the localization of bonding in surface complexes

  18. Tile-bonding tool

    Science.gov (United States)

    Haynie, C. C.; Holt, J. W.

    1978-01-01

    Device applies uniform, constant, precise pressure to hold tiles in place during bonding. Tool consists of pressure bladders supported by adjustable pole. Pole can accomodate single or multiple bladders. Tiles can be flat or contoured.

  19. Bond markets in Africa

    Directory of Open Access Journals (Sweden)

    Yibin Mu

    2013-07-01

    Full Text Available African bond markets have been steadily growing in recent years, but nonetheless remain undeveloped. African countries would benefit from greater access to financing and deeper financial markets. This paper compiles a unique set of data on government securities and corporate bond markets in Africa. It then applies an econometric model to analyze the key determinants of African government securities market and corporate bond market capitalization. Government securities market capitalization is directly related to better institutions and interest rate volatility, and inversely related to smaller fiscal deficits, higher interest rate spreads, exchange rate volatility, and current and capital account openness. Corporate bond market capitalization is directly linked to economic size, the level of development of the economy and financial markets, better institutions, and interest rate volatility, and inversely related to higher interest rate spreads and current account openness. Policy implications follow.

  20. Fusion bonding of Si wafers investigated by x ray diffraction

    DEFF Research Database (Denmark)

    Weichel, Steen; Grey, Francois; Rasmussen, Kurt

    2000-01-01

    The interface structure of bonded Si(001) wafers with twist angle 6.5 degrees is studied as a function of annealing temperature. An ordered structure is observed in x-ray diffraction by monitoring a satellite reflection due to the periodic modulation near the interface, which results from...

  1. Handbook of wafer bonding

    CERN Document Server

    Ramm, Peter; Taklo, Maaike M V

    2011-01-01

    Written by an author and editor team from microsystems companies and industry-near research organizations, this handbook and reference presents dependable, first-hand information on bonding technologies.In the first part, researchers from companies and institutions around the world discuss the most reliable and reproducible technologies for the production of bonded wafers. The second part is devoted to current and emerging applications, including microresonators, biosensors and precise measuring devices.

  2. Diffusion bonding techniques

    International Nuclear Information System (INIS)

    Peters, R.D.

    1978-01-01

    The applications of diffusion bonding at the General Electric Neutron Devices Department are briefly discussed, with particular emphasis on the gold/gold or gold/indium joints made between metallized alumina ceramic parts in the vacuum switch tube and the crystal resonator programs. Fixtures which use the differential expansion of dissimilar metals are described and compared to one that uses hydraulic pressure to apply the necessary bonding force

  3. A national facility for small angle neutron scattering

    International Nuclear Information System (INIS)

    Buyers, W.J.L.; Katsaras, J.; Mellors, W.; Potter, M.M.; Powell, B.M.; Rogge, R.B.; Root, J.H.; Tennant, D.C.; Tun, Z.

    1995-01-01

    A world-class small angle neutron scattering (SANS) facility is proposed for Canada. It will provide users from the fields of biology, chemistry, physics, materials science and engineering with a uniquely powerful tool for investigating microstructural properties whose length scales lie in the optical to atomic range. (author). 7 refs

  4. Generalization of the Euler Angles

    Science.gov (United States)

    Bauer, Frank H. (Technical Monitor); Shuster, Malcolm D.; Markley, F. Landis

    2002-01-01

    It is shown that the Euler angles can be generalized to axes other than members of an orthonormal triad. As first shown by Davenport, the three generalized Euler axes, hereafter: Davenport axes, must still satisfy the constraint that the first two and the last two axes be mutually perpendicular if these axes are to define a universal set of attitude parameters. Expressions are given which relate the generalized Euler angles, hereafter: Davenport angles, to the 3-1-3 Euler angles of an associated direction-cosine matrix. The computation of the Davenport angles from the attitude matrix and their kinematic equation are presented. The present work offers a more direct development of the Davenport angles than Davenport's original publication and offers additional results.

  5. Small Angle Scattering in Neutron Imaging—A Review

    Directory of Open Access Journals (Sweden)

    Markus Strobl

    2017-12-01

    Full Text Available Conventional neutron imaging utilizes the beam attenuation caused by scattering and absorption through the materials constituting an object in order to investigate its macroscopic inner structure. Small angle scattering has basically no impact on such images under the geometrical conditions applied. Nevertheless, in recent years different experimental methods have been developed in neutron imaging, which enable to not only generate contrast based on neutrons scattered to very small angles, but to map and quantify small angle scattering with the spatial resolution of neutron imaging. This enables neutron imaging to access length scales which are not directly resolved in real space and to investigate bulk structures and processes spanning multiple length scales from centimeters to tens of nanometers.

  6. Angle Performance on Optima XE

    International Nuclear Information System (INIS)

    David, Jonathan; Satoh, Shu

    2011-01-01

    Angle control on high energy implanters is important due to shrinking device dimensions, and sensitivity to channeling at high beam energies. On Optima XE, beam-to-wafer angles are controlled in both the horizontal and vertical directions. In the horizontal direction, the beam angle is measured through a series of narrow slits, and any angle adjustment is made by steering the beam with the corrector magnet. In the vertical direction, the beam angle is measured through a high aspect ratio mask, and any angle adjustment is made by slightly tilting the wafer platen during implant.Using a sensitive channeling condition, we were able to quantify the angle repeatability of Optima XE. By quantifying the sheet resistance sensitivity to both horizontal and vertical angle variation, the total angle variation was calculated as 0.04 deg. (1σ). Implants were run over a five week period, with all of the wafers selected from a single boule, in order to control for any crystal cut variation.

  7. Coherent Smith-Purcell radiation as a diagnostic for sub-picosecond electron bunch length

    International Nuclear Information System (INIS)

    Nguyen, D.C.

    1996-01-01

    We suggest a novel technique of measuring sub-picosecond electron bunch length base on coherent Smith-Purcell radiation (SPR) emitted when electrons pass close to the surface of a metal grating. With electron bunch lengths comparable to the grating period, we predict that coherent SPR will be emitted at large angles with respect to direction of beam propagation. As the bunch length shortens, the coherent SPR will be enhanced over the incoherent component that is normally observed at small angles. Furthermore, the angular distribution of the coherent SPR will be shifted toward smaller angles as the bunch length becomes much smaller than the grating period. By measuring the angular distribution of the coherent SPR, one can determine the bunch length of sub-picosecond electron pulses. This new technique is easy to implement and appears capable of measuring femtosecond electron bunch lengths

  8. The Valency Theory: The Human Bond From A New Psychoanalytic Perspective

    OpenAIRE

    Med Hafsi

    2008-01-01

    The present paper discusses some psychoanalytical conceptions concerning what links people to each other, or the human bond. Psychoanalysis, can be regarded as a science dealing basically with, although not directly, the human bond or link linking the person with his external and internal objects. The fact that this bond is in perpetualtransformation, and therefore can be apprehended from different angles has led to various psychoanalytical conceptions or theories which are more complementary...

  9. Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

    Science.gov (United States)

    Sebastian, S.; Sylvestre, S.; Jayarajan, D.; Amalanathan, M.; Oudayakumar, K.; Gnanapoongothai, T.; Jayavarthanan, T.

    2013-01-01

    In this work, we report harmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of Umbelliferone also known as 7-hydroxycoumarin (7HC). The optimized geometric bond lengths and bond angles obtained by computation (monomer and dimmer) shows good agreement with experimental XRD data. Harmonic frequencies of 7HC were determined and analyzed by DFT utilizing 6-311+G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of Normal Coordinate Analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). The change in electron density (ED) in the σ* and π* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. Microbial activity of studied compounds was tested against Staphylococcus aureus, Streptococcus pyogenes, Bacillus subtilis, Escherichia coli, Psuedomonas aeruginosa, Klebsiella pneumoniae, Proteus mirabilis, Shigella flexneri, Salmonella typhi and Enterococcus faecalis.

  10. Relationship between the Angle of Repose and Angle of Internal ...

    African Journals Online (AJOL)

    ghum and rice. The angles have a big influence on the design offlow and storage structures of ... the angles of internal friction for the same grains and same moisture contents. The data ob- tained were fed into SAS statistical software for step-wise regression analysis. A model of the ..... tion, Application and Validation of En-.

  11. Small angle neutron scattering

    Directory of Open Access Journals (Sweden)

    Cousin Fabrice

    2015-01-01

    Full Text Available Small Angle Neutron Scattering (SANS is a technique that enables to probe the 3-D structure of materials on a typical size range lying from ∼ 1 nm up to ∼ a few 100 nm, the obtained information being statistically averaged on a sample whose volume is ∼ 1 cm3. This very rich technique enables to make a full structural characterization of a given object of nanometric dimensions (radius of gyration, shape, volume or mass, fractal dimension, specific area… through the determination of the form factor as well as the determination of the way objects are organized within in a continuous media, and therefore to describe interactions between them, through the determination of the structure factor. The specific properties of neutrons (possibility of tuning the scattering intensity by using the isotopic substitution, sensitivity to magnetism, negligible absorption, low energy of the incident neutrons make it particularly interesting in the fields of soft matter, biophysics, magnetic materials and metallurgy. In particular, the contrast variation methods allow to extract some informations that cannot be obtained by any other experimental techniques. This course is divided in two parts. The first one is devoted to the description of the principle of SANS: basics (formalism, coherent scattering/incoherent scattering, notion of elementary scatterer, form factor analysis (I(q→0, Guinier regime, intermediate regime, Porod regime, polydisperse system, structure factor analysis (2nd Virial coefficient, integral equations, characterization of aggregates, and contrast variation methods (how to create contrast in an homogeneous system, matching in ternary systems, extrapolation to zero concentration, Zero Averaged Contrast. It is illustrated by some representative examples. The second one describes the experimental aspects of SANS to guide user in its future experiments: description of SANS spectrometer, resolution of the spectrometer, optimization of

  12. Fundamentals of fiber bonding in thermally point-bonded nonwovens

    Science.gov (United States)

    Chidambaram, Aparna

    Thermal point bonding (TPB) uses heat and pressure to bond a web of fibers at discrete points imparting strength to the manufactured fabric. This process significantly reduces the strength and elongation of the bridging fibers between bond points while strengthening the web. Single fiber experiments were performed with four structurally different polypropylene fibers to analyze the inter-relationships between fiber structure, fiber properties and bonding process. Two fiber types had a low birefringence sheath or surface layer while the remaining had uniform birefringence profiles through their thickness. Bonds were formed between isolated pairs of fibers by subjecting the fibers to a calendering process and simulating TPB process conditions. The dependence of bond strength on bonding temperature and on the type of fiber used was evaluated. Fiber strengths before and after bonding were measured and compared to understand the effect of bonding on fiber strength. Additionally, bonded fiber strength was compared to the strength of single fibers which had experienced the same process conditions as the bonded pairs. This comparison estimated the effect of mechanical damage from pressing fibers together with steel rolls while creating bonds in TPB. Interfiber bond strength increased with bonding temperature for all fiber types. Fiber strength decreased with increasing bonding temperature for all fiber types except for one type of low birefringent sheath fibers. Fiber strength degradation was unavoidable at temperatures required for successful bonding. Mechanical damage from compression of fibers between rolls was an insignificant factor in this strength loss. Thermal damage during bonding was the sole significant contributor to fiber strength degradation. Fibers with low birefringence skins formed strong bonds with minimal fiber strength loss and were superior to fibers without such surface layers in TPB performance. A simple model to predict the behavior of a two-bond

  13. 46 CFR Sec. 10 - Bonds.

    Science.gov (United States)

    2010-10-01

    ... open penalty type. (e) No repair voucher (progress or final) where bond coverage is required shall be... awarded work and the furnishing of the performance and payment bonds required by Article 14 of the NSA...) shall be used. (b) In compliance with the perform- ance bond and payment bond requirements of Article 14...

  14. Bond characteristics of reinforcing steel embedded in geopolymer concrete

    Science.gov (United States)

    Kathirvel, Parthiban; Thangavelu, Manju; Gopalan, Rashmi; Raja Mohan Kaliyaperumal, Saravana

    2017-07-01

    The force transferring between reinforcing steel and the surrounding concrete in reinforced concrete is influenced by several factors. Whereas, the study on bond behaviour of geopolymer concrete (GPC) is lagging. In this paper, an experimental attempt has been made to evaluate the geopolymer concrete bond with reinforcing steel of different diameter and embedded length using standard pull out test. The geopolymer concrete is made of ground granulated blast furnace slag (GGBFS) as geopolymer source material (GSM). The tests were conducted to evaluate the development of bond between steel and concrete of grade M40 and M50 with 12 and 16 mm diameter reinforcing steel for geopolymer and cement concrete mixes and to develop a relation between bond strength and compressive strength. From the experimental results, it has been observed that the bond strength of the geopolymer concrete mixes was more compared to the cement concrete mixes and increases with the reduction in the diameter of the bar.

  15. A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

    Directory of Open Access Journals (Sweden)

    Jarosław Poznański

    Full Text Available Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

  16. A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

    Science.gov (United States)

    Poznański, Jarosław; Poznańska, Anna; Shugar, David

    2014-01-01

    Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

  17. NMR studies of strong hydrogen bonds in enzymes and in a model compound

    Science.gov (United States)

    Harris, T. K.; Zhao, Q.; Mildvan, A. S.

    2000-09-01

    Hydrogen bond lengths on enzymes have been derived with high precision (≤±0.05 Å) from both the proton chemical shifts (δ) and the fractionation factors (φ) of the proton involved and were compared with those obtained from protein X-ray crystallography. Hydrogen bond lengths derived from proton chemical shifts were obtained from a correlation of 59 O-H⋯O hydrogen bond lengths, measured by small molecule high resolution X-ray crystallography, with chemical shifts determined by solid-state NMR in the same crystals [A. McDermott, C.F. Ridenour, Encyclopedia of NMR, Wiley, Sussex, England, 1996, 3820pp]. Hydrogen bond lengths were independently obtained from fractionation factors which yield distances between the two proton wells in quartic double minimum potential functions [M.M. Kreevoy, T.M. Liang, J. Am. Chem. Soc. 102 (1980) 3315]. The high precision hydrogen bond lengths derived from their corresponding NMR-measured proton chemical shifts and fractionation factors agree well with each other and with those reported in protein X-ray structures within the larger errors (±0.2-0.8 Å) in lengths obtained by protein X-ray crystallography. The increased precision in measurements of hydrogen bond lengths by NMR has provided insight into the contributions of short, strong hydrogen bonds to catalysis for several enzymes including ketosteroid isomerase, triosephosphate isomerase, and serine proteases. The O-H⋯O hydrogen bond length derived from the proton chemical shift in a model dihydroxy-naphthalene compound in aqueous solution agreed well with lengths of such hydrogen bonds determined by high resolution, small molecule X-ray diffraction.

  18. Ultra small angle neutron scattering from superconducting filament structures

    International Nuclear Information System (INIS)

    Amenitsch, H.

    1999-01-01

    With a perfect crystal camera, ultra small-angle scattering measurements were performed to investigate the internal diffusion process of tin inside a superconducting multi-filament wire caused by a temperature treatment. Commercially available Nb 3 Sn superconducting multi-filament wires were treated at 700 C with varying ageing times up to 144 h. A theoretical model taking into account the geometrical form, the size distribution, the interference term and the multiple scattering has been developed to understand and to describe the small angle diffraction pattern. Additionally, the diffusion of H and D into the filament wires was used to vary the scattering length density inside the wires. The results show a direct relationship between the different technological treatments and the characteristic small-angle scattering parameters, like Guinier radius and small-angle scattering probability. (orig.) [de

  19. A Study of Radiation Incidence Angle in Anteroposterior Cervical Vertebra Examination

    International Nuclear Information System (INIS)

    Jeung, Seung Woon; Lim, Cheong Hwan; Jung, Hong Ryang; Joo, Yeong Cheol; Park, Mi Ja; Han, Beon Hee

    2012-01-01

    In anteroposterior projection for cervical vertebra, it is general that the incidence angle of X-ray is 15 degrees to 20 degrees to head in order to prevent overlap of mandible and occipital bone and to observe array of cervical interbody and shapes of joints. However, the angle is appropriate for foreigners that was determined by foreign literature review long ago, and there have been few researches of incidence angle for Koreans' body type. The purpose of in this study are to identify the incidence angle appropriate for Koreans and to present methodology. In order to measure the incidence angle, 1,044 patients who visited S Hospital located in Seosan were selected and measured of average length of cervical vertebra, OID, axis angle, and FID. The incidence angle was calculated from the applied formula by measuring average values per age groups and sex (see Formula 1 and 2). The average length of cervical vertebra was 6cm: the length was increased from teenagers to twenties but was decreased since thirties. The difference between males and females was around 1cm (p<.01). The OID was almost the same regardless of age groups and sex. As for axis angle, the slope was increased in teenagers and twenties, but was decreased since thirties. The difference between males and females was around 2 degrees (p<.01). The FID measurements were almost the same regardless of age groups and sex, and when the incidence angle was measured from these values, the teenagers were 15.9 degrees, the twenties were 16.9 degrees, the thirties were 16.6 degrees, the forties were 16.2 degrees, the fifties were 15.9 degrees, and the sixties were 14.5 degrees, indicating that the angle was increased from teenagers to the twenties but decreased since the thirties. While the angles of males and females were measured to be the same in the teenagers, the angle was different between males and females by 2 degrees. When the incidence angle statistically analyzed with measurement of average length of

  20. A Study of Radiation Incidence Angle in Anteroposterior Cervical Vertebra Examination

    Energy Technology Data Exchange (ETDEWEB)

    Jeung, Seung Woon; Lim, Cheong Hwan; Jung, Hong Ryang; Joo, Yeong Cheol; Park, Mi Ja [Dept. of Radiological Science, Hanseo University, Seosan (Korea, Republic of); Han, Beon Hee [Dept. of Radiological Science, Seonam University, Namwon (Korea, Republic of)

    2012-06-15

    In anteroposterior projection for cervical vertebra, it is general that the incidence angle of X-ray is 15 degrees to 20 degrees to head in order to prevent overlap of mandible and occipital bone and to observe array of cervical interbody and shapes of joints. However, the angle is appropriate for foreigners that was determined by foreign literature review long ago, and there have been few researches of incidence angle for Koreans' body type. The purpose of in this study are to identify the incidence angle appropriate for Koreans and to present methodology. In order to measure the incidence angle, 1,044 patients who visited S Hospital located in Seosan were selected and measured of average length of cervical vertebra, OID, axis angle, and FID. The incidence angle was calculated from the applied formula by measuring average values per age groups and sex (see Formula 1 and 2). The average length of cervical vertebra was 6cm: the length was increased from teenagers to twenties but was decreased since thirties. The difference between males and females was around 1cm (p<.01). The OID was almost the same regardless of age groups and sex. As for axis angle, the slope was increased in teenagers and twenties, but was decreased since thirties. The difference between males and females was around 2 degrees (p<.01). The FID measurements were almost the same regardless of age groups and sex, and when the incidence angle was measured from these values, the teenagers were 15.9 degrees, the twenties were 16.9 degrees, the thirties were 16.6 degrees, the forties were 16.2 degrees, the fifties were 15.9 degrees, and the sixties were 14.5 degrees, indicating that the angle was increased from teenagers to the twenties but decreased since the thirties. While the angles of males and females were measured to be the same in the teenagers, the angle was different between males and females by 2 degrees. When the incidence angle statistically analyzed with measurement of average length

  1. Measurement of the angle gamma

    International Nuclear Information System (INIS)

    Aleksan, R.; Sphicas, P.; Massachusetts Inst. of Tech., Cambridge, MA

    1993-12-01

    The angle γ as defined in the Wolfenstein approximation is not completely out of reach of current or proposed dedicated B experiments. This work represents but a first step in the direction of extracting the third angle of the unitarity triangle by study the feasibility of using new decay modes in a hadronic machine. (A.B.). 11 refs., 1 fig., 7 tabs

  2. Nucleation of small angle boundaries

    CSIR Research Space (South Africa)

    Nabarro, FRN

    1996-12-01

    Full Text Available The internal stresses induced by the strain gradients in an array of lattice cells delineated by low-angle dislocation boundaries are partially relieved by the creation of new low-angle boundaries. This is shown to be a first-order transition...

  3. Correlation lengths of electrostatic turbulence

    International Nuclear Information System (INIS)

    Guiziou, L.; Garbet, X.

    1995-01-01

    This document deals with correlation length of electrostatic turbulence. First, the model of drift waves turbulence is presented. Then, the radial correlation length is determined analytically with toroidal coupling and non linear coupling. (TEC). 5 refs

  4. Topographical length scales of hierarchical superhydrophobic surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Dhillon, P.K. [Department of Physics, Indian Institute of Technology Ropar, Nangal Road, Rupnagar, Punjab 140001 (India); Brown, P.S.; Bain, C.D.; Badyal, J.P.S. [Department of Chemistry, Science Laboratories, Durham University, Durham DH1 3LE, England (United Kingdom); Sarkar, S., E-mail: sarkar@iitrpr.ac.in [Department of Physics, Indian Institute of Technology Ropar, Nangal Road, Rupnagar, Punjab 140001 (India)

    2014-10-30

    Highlights: • Hydrophobic CF{sub 4} plasma fluorinated polybutadiene surfaces has been characterised using AFM. • Micro, Nano, and Micro + Nano topographies generated by altering plasma power and duration. • Dynamic scaling theory and FFT analysis used to characterize these surfaces quantitatively. • Roughnesses are different for different length scales of the surfaces considered. • Highest local roughness obtained from scaling analysis for shorter length scales of about 500 nm explains the superhydrophobicity for the Micro + Nano surface. - Abstract: The morphology of hydrophobic CF{sub 4} plasma fluorinated polybutadiene surfaces has been characterised using atomic force microscopy (AFM). Judicious choice of the plasma power and exposure duration leads to formation of three different surface morphologies (Micro, Nano, and Micro + Nano). Scaling theory analysis shows that for all three surface topographies, there is an initial increase in roughness with length scale followed by a levelling-off to a saturation level. At length scales around 500 nm, it is found that the roughness is very similar for all three types of surfaces, and the saturation roughness value for the Micro + Nano morphology is found to be intermediate between those for the Micro and Nano surfaces. Fast Fourier Transform (FFT) analysis has shown that the Micro + Nano topography comprises a hierarchical superposition of Micro and Nano morphologies. Furthermore, the Micro + Nano surfaces display the highest local roughness (roughness exponent α = 0.42 for length scales shorter than ∼500 nm), which helps to explain their superhydrophobic behaviour (large water contact angle (>170°) and low hysteresis (<1°))

  5. Influence of anatomical, physical, and mechanical properties of diffuse-porous hardwoods on moisture durability of bonded assemblies

    Science.gov (United States)

    Daniel J. Yelle; Ashley M. Stirgus

    2016-01-01

    Studying wood adhesive bond durability is challenging because wood is highly variable and heterogeneous at all length scales. In this study, three North American diffuse-porous hardwoods (hard maple, soft maple, and basswood) and their adhesively bonded as-semblies were exposed to wet and dry cyclic tests. Then, their den-sity differences were related to bond...

  6. Hydrogen bonded supramolecular materials

    CERN Document Server

    Li, Zhan-Ting

    2015-01-01

    This book is an up-to-date text covering topics in utilizing hydrogen bonding for constructing functional architectures and supramolecular materials. The first chapter addresses the control of photo-induced electron and energy transfer. The second chapter summarizes the formation of nano-porous materials. The following two chapters introduce self-assembled gels, many of which exhibit unique functions. Other chapters cover the advances in supramolecular liquid crystals and the versatility of hydrogen bonding in tuning/improving the properties and performance of materials. This book is designed

  7. Short Carboxylic Acid–Carboxylate Hydrogen Bonds Can Have Fully Localized Protons

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Jiusheng; Pozharski, Edwin; Wilson, Mark A.

    2017-01-17

    Short hydrogen bonds (H-bonds) have been proposed to play key functional roles in several proteins. The location of the proton in short H-bonds is of central importance, as proton delocalization is a defining feature of low-barrier hydrogen bonds (LBHBs). Experimentally determining proton location in H-bonds is challenging. Here, bond length analysis of atomic (1.15–0.98 Å) resolution X-ray crystal structures of the human protein DJ-1 and its bacterial homologue, YajL, was used to determine the protonation states of H-bonded carboxylic acids. DJ-1 contains a buried, dimer-spanning 2.49 Å H-bond between Glu15 and Asp24 that satisfies standard donor–acceptor distance criteria for a LBHB. Bond length analysis indicates that the proton is localized on Asp24, excluding a LBHB at this location. However, similar analysis of the Escherichia coli homologue YajL shows both residues may be protonated at the H-bonded oxygen atoms, potentially consistent with a LBHB. A Protein Data Bank-wide screen identifies candidate carboxylic acid H-bonds in approximately 14% of proteins, which are typically short [O–O> = 2.542(2) Å]. Chemically similar H-bonds between hydroxylated residues (Ser/Thr/Tyr) and carboxylates show a trend of lengthening O–O distance with increasing H-bond donor pKa. This trend suggests that conventional electronic effects provide an adequate explanation for short, charge-assisted carboxylic acid–carboxylate H-bonds in proteins, without the need to invoke LBHBs in general. This study demonstrates that bond length analysis of atomic resolution X-ray crystal structures provides a useful experimental test of certain candidate LBHBs.

  8. Correlation lengths of electrostatic turbulence

    International Nuclear Information System (INIS)

    Guiziou, L.; Garbet, X.

    1995-01-01

    In this paper, the radial correlation length of an electrostatic drift wave turbulence is analytically determined in various regimes. The analysis relies on the calculation of a range of mode non linear interaction, which is an instantaneous correlation length. The link with the usual correlation length has not been investigated yet. (TEC). 5 refs

  9. A new hydrocarbon empirical potential in angle bending calculation for the molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Ping, Tan Ai; Hoe, Yeak Su [Department of Mathematical Sciences, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Skudai, Johor Bahru, Johor Darul Takzim (Malaysia)

    2014-07-10

    Typically, short range potential only depends on neighbouring atoms and its parameters function can be categorized into bond stretching, angle bending and bond rotation potential. In this paper, we present our work called Angle Bending (AB) potential, whereas AB potential is the extension of our previous work namely Bond Stretching (BS) potential. Basically, potential will tend to zero after truncated region, potential in specific region can be represented by different piecewise polynomial. We proposed the AB piecewise potential which is possible to solve a system involving three atoms. AB potential able to handle the potential of covalent bonds for three atoms as well as two atoms cases due to its degeneracy properties. Continuity for the piecewise polynomial has been enforced by coupling with penalty methods. There are still plenty of improvement spaces for this AB potential. The improvement for three atoms AB potential will be studied and further modified into torsional potential which are the ongoing current research.

  10. The Effect of Glancing Angle Deposition Conditions on the Morphology of a Silver Nanohelix Array

    Directory of Open Access Journals (Sweden)

    Yi-Jun Jen

    2017-09-01

    Full Text Available Silver nanohelices were grown on smooth substrates using glancing angle deposition and substrate cooling. Various nanohelix arrays were deposited under different deposition conditions—different deposition rates, substrate spin rates, deposition angles, and substrate temperatures. The effect of deposition conditions on the morphology of each nanohelix array in terms of pitch angle, pitch length, wire diameter, and radius of curvature was investigated. The dependence of circular dichroism on the size of the nanohelix arrays was also measured and demonstrated.

  11. Small Angle X-ray Scattering: Going Beyond the Bragg Peaks -24 ...

    Indian Academy of Sciences (India)

    This article gives an introduction to the princi- ples of small angle scattering. Some applications of this technique are also briefly discussed. Introduction. Small angle X-ray scattering (SAXS) is a widely used technique to study large scale inhomogeneities in a med- ium, at length scales much larger than the wavelength.

  12. Cytotoxicity of dentin bonding agents.

    Science.gov (United States)

    Cal, Ebru; Guneri, Pelin; Atay, Ayse; Cetintas, Vildan Bozok

    2014-01-01

    This study sought to evaluate the cytotoxicity of 5 dentin bonding agents (Admira Bond, Adper Single Bond Plus, Clearfil SE Bond, Clearfil S3 Bond, and Heliobond) by XTT assay using human gingival fibroblast cells. Samples of dentin bonding agents were prepared on a black 96-well microplate, and the cytotoxicity of each bonding material was measured every 24 hours for 7 days, then on Days 14, 21, and 28. One-way ANOVA and Bonferroni post hoc tests were used for statistical analyses. All 5 materials were evaluated as severely cytotoxic (P agents showed severe cytotoxicity with viability results exception of Adper Single Bond Plus, toxicity continued to Day 28 for all compounds. The utmost care must be considered during the clinical utilization of dentin bonding agents to keep them within the area of restoration and prevent their contact with adjacent tissues.

  13. Oblique-Length Contraction Factor in the Special Theory of Relativity

    Directory of Open Access Journals (Sweden)

    Smarandache F.

    2013-01-01

    Full Text Available In this paper one generalizes the Lorentz Contraction Factor for the case when the lengths are moving at an oblique angle with respect to the motion direction. One shows that the angles of the moving relativistic objects are distorted.

  14. Photochemical tissue bonding

    Science.gov (United States)

    Redmond, Robert W [Brookline, MA; Kochevar, Irene E [Charlestown, MA

    2012-01-10

    Photochemical tissue bonding methods include the application of a photosensitizer to a tissue and/or tissue graft, followed by irradiation with electromagnetic energy to produce a tissue seal. The methods are useful for tissue adhesion, such as in wound closure, tissue grafting, skin grafting, musculoskeletal tissue repair, ligament or tendon repair and corneal repair.

  15. 3D, 2D and 1D Networks via NH•••O and NH•••N Hydrogen bonding ...

    Indian Academy of Sciences (India)

    and torsion angles; correlations between esds in cell parameters are only. used when they are defined by crystal symmetry. An approximate (isotropic). treatment of cell esds is used for estimating esds involving l.s. planes. ;. loop_. _geom_bond_atom_site_label_1. _geom_bond_atom_site_label_2. _geom_bond_distance.

  16. Fitting the pieces of the puzzle: the δ bond.

    Science.gov (United States)

    Falvello, Larry R; Foxman, Bruce M; Murillo, Carlos A

    2014-09-15

    The development of our understanding of the δ bond and its role in quadruple metal-metal bonding is described in terms of the conceptual advances and experimental and theoretical results achieved through a 50-year period beginning with the seminal report by Cotton and co-workers in 1964. The work behind the original discovery is described, along with the qualitative orbital description of the components of the quadruple bond. The effect of torsion about the metal-metal axis on the metal-metal bond length is described, together with the conclusion that this accords with a progressive loss of the δ component of the metal-metal bond. The important role of photoelectron spectroscopy in characterizing the loss of electrons from the metal-metal bonding orbitals is reviewed, as are the electron paramagnetic resonance results that establish that unpaired electrons, when present, populate metal-based orbitals. Other important results are described: destabilization of the metal-metal bond to produce strong reducing agents, exceptions to the expected orbital ordering, and the use of chiroptical properties to reveal additional information about the electronic structure of the metal-metal bond.

  17. The influence of adherent surface preparation on bond durability

    International Nuclear Information System (INIS)

    Rider, A.N.; Arnott, D.R.; Olsson-Jacques, C.L.

    1999-01-01

    Full text: One of the major factors limiting the use of adhesive bonding is the problem associated with the production of adhesive joints that can maintain their initial strength over long periods of time in hostile environments. It is well known that the adherent surface preparation method is critical to the formation of a durable adhesive bond. Work presented in this paper focuses on the critical aspects of the surface preparation of aluminium employed for the manufacture of aluminium-epoxy joints. The surface preparation procedure examined is currently employed by the RAAF for repairs requiring metal to adhesive bonding. The influence of each step in the surface preparation on the ultimate bond durability performance of the adhesive joint is examined by a combination of methods. Double cantilever wedge style adhesive joints are loaded in mode 1 opening and then exposed to a humid environment. X-ray photoelectron spectroscopy (XPS) and contact angle measurements of the aluminium adherent before bonding provides information about the adherent surface chemistry. XPS is also employed to analyse the surfaces of the bonded specimens post failure to establish the locus of fracture. This approach provides important information regarding the properties influencing bond durability as well as the bond failure mechanisms. A two step bond degradation model was developed to qualitatively describe the observed bond durability performance and fracture data. The first step involves controlled moisture ingress by stress induced microporosity of the adhesive in the interfacial region. The second step determines the locus of fracture through the relative dominance of one of three competitive processes, viz: oxide degradation, polymer desorption, or polymer degradation. A key element of the model is the control exercised over the interfacial microporosity by the combined interaction of stress and the relative densities of strong and weak linkages at the metal to adhesive interface

  18. Laser Surface Preparation for Adhesive Bonding of Aerospace Structural Composites

    Science.gov (United States)

    Belcher, M. A.; Wohl, C. J.; Hopkins, J. W.; Connell, J. W.

    2010-01-01

    Adhesive bonds are critical to the integrity of built-up structures. Disbonds can often be detected but the strength of adhesion between surfaces in contact is not obtainable without destructive testing. Typically the number one problem in a bonded structure is surface contamination, and by extension, surface preparation. Standard surface preparation techniques, including grit blasting, manual abrasion, and peel ply, are not ideal because of variations in their application. Etching of carbon fiber reinforced plastic (CFRP) panels using a neodymium-doped yttrium aluminum garnet (Nd:YAG) laser appears to be a highly precise and promising way to both clean a composite surface prior to bonding and provide a bond-promoting patterned surface akin to peel ply without the inherent drawbacks from the same (i.e., debris and curvature). CFRP surfaces prepared using laser patterns conducive to adhesive bonding were compared to typical pre-bonding surface treatments through optical microscopy, contact angle goniometry, and post-bonding mechanical testing.

  19. Observations at large zenith angles

    CERN Document Server

    Schroeder, F

    2000-01-01

    Cherenkov telescope observations at zenith angles >70 deg. are capable of providing large collection areas for high energy gamma-induced air showers. In order to provide a full Monte Carlo simulation of the large zenith angle observations the air shower simulation code CORSIKA was modified to treat particles in a curved geometry. First results of studies with the stand alone telescope HEGRA CT1 are presented.

  20. [Comparison between the tooth length measured by cone-beam CT and the tooth length measured with vernier caliper].

    Science.gov (United States)

    Yang, Yi-qiang; Mi, Zhen-lin; Ge, Zhen-lin

    2013-11-01

    To evaluate the accuracy of cone-bean CT (CBCT) on the measurement of the tooth length. One hundred and sixty single root premolars extracted for orthodontic purposes were selected. The tooth length was measured with vernier caliper. The premolars were divided into 10 groups randomly, 16 premolars in each group.In each group, the teeth were lined in molar area, premolar area, canine area and anterior tooth area in maxilla and mandible. Then CBCT was taken, and the tooth length was measured using the software supplied by the manufacturer in coronal and sagittal plane. Accuracy was compared between vernier caliper measurement and CBCT measurement. The tooth length measured by CBCT was smaller than that measured with the vernier caliper. Significant differences were found in six areas, except the maxillary and mandibular premolar areas. With the increase of mesial-distal inclination or buccolingual torque angle, the difference between tooth length measured by CBCT and that measured with vernier caliper increased. The correlation between buccolingual torque angle (∠X1) and the coronal view of CBCT radiology tooth length (Spearmen index was 7.00, P caliper.

  1. Apparent and microscopic dynamic contact angles in confined flows

    Science.gov (United States)

    Omori, Takeshi; Kajishima, Takeo

    2017-11-01

    An abundance of empirical correlations between a dynamic contact angle and a capillary number representing a translational velocity of a contact line have been provided for the last decades. The experimentally obtained dynamic contact angles are inevitably apparent contact angles but often undistinguished from microscopic contact angles formed right on the wall. As Bonn et al. ["Wetting and spreading," Rev. Mod. Phys. 81, 739-805 (2009)] pointed out, however, most of the experimental studies simply report values of angles recorded at some length scale which is quantitatively unknown. It is therefore hard to evaluate or judge the physical validity and the generality of the empirical correlations. The present study is an attempt to clear this clutter regarding the dynamic contact angle by measuring both the apparent and the microscopic dynamic contact angles from the identical data sets in a well-controlled manner, by means of numerical simulation. The numerical method was constructed so that it reproduced the fine details of the flow with a moving contact line predicted by molecular dynamics simulations [T. Qian, X. Wang, and P. Sheng, "Molecular hydrodynamics of the moving contact line in two-phase immiscible flows," Commun. Comput. Phys. 1, 1-52 (2006)]. We show that the microscopic contact angle as a function of the capillary number has the same form as Blake's molecular-kinetic model [T. Blake and J. Haynes, "Kinetics of liquid/liquid displacement," J. Colloid Interface Sci. 30, 421-423 (1969)], regardless of the way the flow is driven, the channel width, the mechanical properties of the receding fluid, and the value of the equilibrium contact angle under the conditions where the Reynolds and capillary numbers are small. We have also found that the apparent contact angle obtained by the arc-fitting of the interface behaves surprisingly universally as claimed in experimental studies in the literature [e.g., X. Li et al., "An experimental study on dynamic pore

  2. Comparison of shear bond strength of the stainless steel metallic brackets bonded by three bonding systems

    Directory of Open Access Journals (Sweden)

    Mehdi Ravadgar

    2013-09-01

    Full Text Available Introduction: In orthodontic treatment, it is essential to establish a satisfactory bond between enamel and bracket. After the self-etch primers (SEPs were introduced for the facilitation of bracket bonding in comparison to the conventional etch-and-bond system, multiple studies have been carried out on their shear bond strengths which have yielded different results. This study was aimed at comparing shear bond strengths of the stainless steel metallic brackets bonded by three bonding systems. Methods: In this experimental in vitro study, 60 extracted human maxillary premolar teeth were randomly divided into three equal groups: in the first group, Transbond XT (TBXT light cured composite was bonded with Transbond plus self-etching primer (TPSEP; in the second group, TBXT composite was bonded with the conventional method of acid etching; and in the third group, the self cured composite Unite TM bonding adhesive was bonded with the conventional method of acid etching. In all the groups, Standard edgewise-022 metallic brackets (American Orthodontics, Sheboygan, USA were used. Twenty-four hours after the completion of thermocycling, shear bond strength of brackets was measured by Universal Testing Machine (Zwick. In order to compare the shear bond strengths of the groups, the variance analysis test (ANOVA was adopted and p≤0.05 was considered as a significant level. Results: Based on megapascal, the average shear bond strength for the first, second, and third groups was 8.27±1.9, 9.78±2, and 8.92±2.5, respectively. There was no significant difference in the shear bond strength of the groups. Conclusions: Since TPSEP shear bond strength is approximately at the level of the conventional method of acid etching and within the desirable range for orthodontic brackets shear bond strength, applying TPSEP can serve as a substitute for the conventional method of etch and bond, particularly in orthodontic operations.

  3. Small angle neutron scattering contrast variation reveals heterogeneities of interactions in protein gels.

    Science.gov (United States)

    Banc, A; Charbonneau, C; Dahesh, M; Appavou, M-S; Fu, Z; Morel, M-H; Ramos, L

    2016-06-28

    We propose a quantitative approach to probe the spatial heterogeneities of interactions in macromolecular gels, based on a combination of small angle X-ray (SAXS) and neutrons (SANS) scattering. We investigate the structure of model gluten protein gels and show that the gels display radically different SAXS and SANS profiles when the solvent is (at least partially) deuterated. The detailed analysis of the SANS signal as a function of the solvent deuteration demonstrates heterogeneities of sample deuteration at different length scales. The progressive exchange between the protons (H) of the proteins and the deuteriums (D) of the solvent is inhomogeneous and 60 nm large zones that are enriched in H are evidenced. In addition, at low protein concentration, in the sol state, solvent deuteration induces a liquid/liquid phase separation. Complementary biochemical and structure analyses show that the denser protein phase is more protonated and specifically enriched in glutenin, the polymeric fraction of gluten proteins. These findings suggest that the presence of H-rich zones in gluten gels would arise from the preferential interaction of glutenin polymers through a tight network of non-exchangeable intermolecular hydrogen bonds.

  4. Molecular structures of fluid phase phosphatidylglycerol bilayers as determined by small angle neutron and X-ray scattering

    Science.gov (United States)

    Pan, Jianjun; Heberle, Frederick A.; Tristram-Nagle, Stephanie; Szymanski, Michelle; Koepfinger, Mary; Katsaras, John; Kučerka, Norbert

    2013-01-01

    We have determined the molecular structures of commonly used phosphatidylglycerols (PGs) in the commonly accepted biologically relevant fluid phase. This was done by simultaneously analyzing small angle neutron and X-ray scattering data, with the constraint of measured lipid volumes. We report the temperature dependence of bilayer parameters obtained using the one-dimensional scattering density profile model – which was derived from molecular dynamics simulations – including the area per lipid, the overall bilayer thickness, as well as other intrabilayer parameters (e.g., hydrocarbon thickness). Lipid areas are found to be larger than their phosphatidylcholine (PC) counterparts, a result likely due to repulsive electrostatic interactions taking place between the charged PG headgroups even in the presence of sodium counterions. In general, PG and PC bilayers show a similar response to changes in temperature and chain length, but differ in their response to chain unsaturation. For example, compared to PC bilayers, the inclusion of a first double bond in PG lipids results in a smaller incremental change to the area per lipid and bilayer thickness. However, the extrapolated lipid area of saturated PG lipids to infinite chain length is found to be similar to that of PCs, an indication of the glycerol–carbonyl backbone's pivotal role in influencing the lipid–water interface. PMID:22583835

  5. Ab initio study of symmetrical tilt grain boundaries in bcc Fe: structural units, magnetic moments, interfacial bonding, local energy and local stress

    International Nuclear Information System (INIS)

    Bhattacharya, Somesh Kr; Tanaka, Shingo; Kohyama, Masanori; Shiihara, Yoshinori

    2013-01-01

    We present first-principle calculations on symmetric tilt grain boundaries (GBs) in bcc Fe. Using density functional theory (DFT), we studied the structural, electronic and magnetic properties of Σ3(111) and Σ11(332) GBs formed by rotation around the [110] axis. The optimized structures, GB energies and GB excess free volumes are consistent with previous DFT and classical simulation studies. The GB configurations can be interpreted by the structural unit model as given by Nakashima and Takeuchi (2000 ISIJ 86 357). Both the GBs are composed of similar structural units of three- and five-membered rings with different densities at the interface according to the rotation angle. The interface atoms with larger atomic volumes reveal higher magnetic moments than the bulk value, while the interface atoms with shorter bond lengths have reduced magnetic moments in each GB. The charge density and local density of states reveal that the interface bonds with short bond lengths have more covalent nature, where minority-spin electrons play a dominant role as the typical nature of ferromagnetic Fe. In order to understand the structural stability of these GBs, we calculated the local energy and local stress for each atomic region using the scheme of Shiihara et al (2010 Phys. Rev. B 81 075441). In each GB, the interface atoms with larger atomic volumes and enhanced magnetic moments reveal larger local energy increase and tensile stress. The interface atoms constituting more covalent-like bonds with reduced magnetic moments have lower local energy increase, contributing to the stabilization, while compressive stress is generated at these atoms. The relative stability between the two GBs can be understood by the local energies at the structural units. The local energy and local stress analysis is a powerful tool to investigate the structural properties of GBs based on the behavior of valence electrons. (paper)

  6. Anomalous and resonance small-angle scattering

    International Nuclear Information System (INIS)

    Epperson, J.E.; Thiyagarajan, P.

    1988-01-01

    Significant changes in the small-angle scattered intensity can be induced by making measurements with radiation close to an absorption edge of an appropriate atomic species contained in the sample. These changes can be related quantitatively to the real and imaginary anomalous-dispersion terms for the scattering factor (X-rays) or scattering length (neutrons). The physics inherent in these anomalous-dispersion terms is first discussed before consideration of how they enter the relevant scattering theory. Two major areas of anomalous-scattering research have emerged; macromolecules in solution and unmixing of metallic alloys. Research in each area is reviewed, illustrating both the feasibility and potential of these techniques. All the experimental results reported to date have been obtained with X-rays. However, it is pointed out that the formalism is the same for the analog experiment with neutrons, and a number of suitable isotopes exist which exhibit resonance in an accessible range of energy. Potential applications of resonance small-angle neutron scattering are discussed. (orig.)

  7. Anomalous and resonance small angle scattering

    International Nuclear Information System (INIS)

    Epperson, J.E.; Thiyagarajan, P.

    1987-11-01

    Significant changes in the small angle scattered intensity can be induced by making measurements with radiation close to an absorption edge of an appropriate atomic species contained in the sample. These changes can be related quantitatively to the real and imaginary anomalous dispersion terms for the scattering factor (x-rays) or scattering length (neutrons). The physics inherent in these anomalous dispersion terms is first discussed before considering how they enter the relevant scattering theory. Two major areas of anomalous scattering research have emerged; macromolecules in solution and unmixing of metallic alloys. Research in each area is reviewed, illustrating both the feasibility and potential of these techniques. All the experimental results reported to date have been obtained with x-rays. However, it is pointed out that the formalism is the same or the analogue experiment with neutrons, and a number of suitable isotopes exist which exhibit resonance in an accessible range of energy. Potential applications of resonance small-angle neutron scatterings are discussed. 8 figs

  8. Bond yield curve construction

    Directory of Open Access Journals (Sweden)

    Kožul Nataša

    2014-01-01

    Full Text Available In the broadest sense, yield curve indicates the market's view of the evolution of interest rates over time. However, given that cost of borrowing it closely linked to creditworthiness (ability to repay, different yield curves will apply to different currencies, market sectors, or even individual issuers. As government borrowing is indicative of interest rate levels available to other market players in a particular country, and considering that bond issuance still remains the dominant form of sovereign debt, this paper describes yield curve construction using bonds. The relationship between zero-coupon yield, par yield and yield to maturity is given and their usage in determining curve discount factors is described. Their usage in deriving forward rates and pricing related derivative instruments is also discussed.

  9. Safe and Liquid Mortgage Bonds

    DEFF Research Database (Denmark)

    Dick-Nielsen, Jens; Gyntelberg, Jacob; Lund, Jesper

    eliminates credit risk from the investor's perspective. Similar to other safe bonds, funding liquidity becomes the main driver of mortgage bond liquidity and this creates commonality in liquidity across markets and countries. These findings have implications for how to design a robust mortgage bond system...

  10. Study of the Inception Length of Flow over Stepped Spillway Models ...

    African Journals Online (AJOL)

    The results showed that the inception (development) length increases as the unit discharge increases and it decreases with an increase in both stepped roughness height and chute angle. The ratio of the development length, in this study, to that of Bauer's was found to be 4:5. Finally, SMM-5 produced the least velocity of ...

  11. Pullout Performances of Grouted Rockbolt Systems with Bond Defects

    Science.gov (United States)

    Xu, Chang; Li, Zihan; Wang, Shanyong; Wang, Shuren; Fu, Lei; Tang, Chunan

    2018-03-01

    This paper presents a numerical study on the pullout behaviour of fully grouted rockbolts with bond defects. The cohesive zone model (CZM) is adopted to model the bond-slip behaviour between the rockbolt and grout material. Tensile tests were also conducted to validate the numerical model. The results indicate that the defect length can obviously influence the load and stress distributions along the rockbolt as well as the load-displacement response of the grouted system. Moreover, a plateau in the stress distribution forms due to the bond defect. The linear limit and peak load of the load-displacement response decrease as the defect length increases. A bond defect located closer to the loaded end leads to a longer nonlinear stage in the load-displacement response. However, the peak loads measured from the specimens made with various defect locations are almost approximately the same. The peak load for a specimen with the defects equally spaced along the bolt is higher than that for a specimen with defects concentrated in a certain zone, even with the same total defect length. Therefore, the dispersed pattern of bond defects would be much safer than the concentrated pattern. For the specimen with dispersed defects, the peak load increases with an increase in the defect spacing, even if the total defect length is the same. The peak load for a grouted rockbolt system with defects increases with an increases in the bolt diameter. This work leads to a better understanding of the load transfer mechanism for grouted rockbolt systems with bond defects, and paves the way towards developing a general evaluation method for damaged rockbolt grouted systems.

  12. Effects of slant angle and illumination angle on MTF estimations

    CSIR Research Space (South Africa)

    Vhengani, LM

    2012-07-01

    Full Text Available angle d(?) was not constant. It was also noted that the iris of the imaging system was in most cases adjusted during initial setups of each measurements. After each measurement, the knife-edge target was replaced with the ISO 12233 MTF target (shown....085 0.09 0.095 K:\\Working Folder\\Project_On_orbit MTF\\edgetargets\\MTF_Lab_Measurements _20120302_Edge Slant Angle (degrees) Ny qu ist MT F (c yc le/p ixe l) Data Regression -18 -16 -14 -12 -10 -8 -6 -4 -2 0.05 0.055 0.06 0...

  13. An assessment of bonding characteristics of a newly introduced bonding agent: "beauty ortho bond"

    Directory of Open Access Journals (Sweden)

    Padmashree Veeramachineni

    2010-01-01

    Conclusion: Although Transbond XT had higher bond strength, the BOB and FOLC showed clinically acceptable bond strengths. However, clean-up after debonding would be easier with the two latter materials.

  14. Comparison of different passive knee extension torque-angle assessments

    International Nuclear Information System (INIS)

    Freitas, Sandro R; Vaz, João R; Bruno, Paula M; Valamatos, Maria J; Mil-Homens, Pedro

    2013-01-01

    Previous studies have used isokinetic dynamometry to assess joint torques and angles during passive extension of the knee, often without reporting upon methodological errors and reliability outcomes. In addition, the reliability of the techniques used to measure passive knee extension torque-angle and the extent to which reliability may be affected by the position of the subjects is also unclear. Therefore, we conducted an analysis of the intra- and inter-session reliability of two methods of assessing passive knee extension: (A) a 2D kinematic analysis coupled to a custom-made device that enabled the direct measurement of resistance to stretch and (B) an isokinetic dynamometer used in two testing positions (with the non-tested thigh either flexed at 45° or in the neutral position). The intra-class correlation coefficients (ICCs) of torque, the slope of the torque-angle curve, and the parameters of the mathematical model that were fit to the torque-angle data for the above conditions were measured in sixteen healthy male subjects (age: 21.4 ± 2.1 yr; BMI: 22.6 ± 3.3 kg m −2 ; tibial length: 37.4 ± 3.4 cm). The results found were: (1) methods A and B led to distinctly different torque-angle responses; (2) passive torque-angle relationship and stretch tolerance were influenced by the position of the non-tested thigh; and (3) ICCs obtained for torque were higher than for the slope and for the mathematical parameters that were fit to the torque-angle curve. In conclusion, the measurement method that is used and the positioning of subjects can influence the passive knee extension torque-angle outcome. (paper)

  15. 7 Length-weight relationship

    African Journals Online (AJOL)

    Administrator

    Length-weight measurements were taken from well-preserved fish specimens from which stomachs were extracted for the analysis of the food contents, using frequency of occurrence, numerical and gravimetric methods, as well as index of relative importance. The length-frequency analysis showed a size distribution with a ...

  16. Comparison of fiber length analyzers

    Science.gov (United States)

    Don Guay; Nancy Ross Sutherland; Walter Rantanen; Nicole Malandri; Aimee Stephens; Kathleen Mattingly; Matt Schneider

    2005-01-01

    In recent years, several fiber new fiber length analyzers have been developed and brought to market. The new instruments provide faster measurements and the capability of both laboratory and on-line analysis. Do the various fiber analyzers provide the same length, coarseness, width, and fines measurements for a given fiber sample? This paper provides a comparison of...

  17. Atomically Bonded Transparent Superhydrophobic Coatings

    Energy Technology Data Exchange (ETDEWEB)

    Aytug, Tolga [ORNL

    2015-08-01

    Maintaining clarity and avoiding the accumulation of water and dirt on optically transparent surfaces such as US military vehicle windshields, viewports, periscope optical head windows, and electronic equipment cover glasses are critical to providing a high level of visibility, improved survivability, and much-needed safety for warfighters in the field. Through a combination of physical vapor deposition techniques and the exploitation of metastable phase separation in low-alkali borosilicate, a novel technology was developed for the fabrication of optically transparent, porous nanostructured silica thin film coatings that are strongly bonded to glass platforms. The nanotextured films, initially structurally superhydrophilic, exhibit superior superhydrophobicity, hence antisoiling ability, following a simple but robust modification in surface chemistry. The surfaces yield water droplet contact angles as high as 172°. Moreover, the nanostructured nature of these coatings provides increased light scattering in the UV regime and reduced reflectivity (i.e., enhanced transmission) over a broad range of the visible spectrum. In addition to these functionalities, the coatings exhibit superior mechanical resistance to abrasion and are thermally stable to temperatures approaching 500°C. The overall process technology relies on industry standard equipment and inherently scalable manufacturing processes and demands only nontoxic, naturally abundant, and inexpensive base materials. Such coatings, applied to the optical components of current and future combat equipment and military vehicles will provide a significant strategic advantage for warfighters. The inherent self-cleaning properties of such superhydrophobic coatings will also mitigate biofouling of optical windows exposed to high-humidity conditions and can help decrease repair/replacement costs, reduce maintenance, and increase readiness by limiting equipment downtime.

  18. Adhesion procedure for CAD/CAM resin crown bonding: Reduction of bond strengths due to artificial saliva contamination.

    Science.gov (United States)

    Kawaguchi-Uemura, Asuka; Mine, Atsushi; Matsumoto, Mariko; Tajiri, Yuko; Higashi, Mami; Kabetani, Tomoshige; Hagino, Ryosuke; Imai, Dai; Minamino, Takuya; Miura, Jiro; Yatani, Hirofumi

    2017-09-12

    The present study aimed to elucidate how saliva contamination affects microtensile bond strength of resin cement to CAD/CAM resin blocks and identify a decontamination method that can restore original bond strength. The KATANA AVENCIA block (Kuraray Noritake Dental) was sandblasted on the adherend surface (P-Co group). Then, the block was contaminated with artificial saliva (Saliveht Aerosol, Teijin). Air dry (N-Co), sandblasting (Sb) and phosphate acid cleaning (AT) groups were prepared. After silane treatment, PANAVIA V5 (Kuraray Noritake Dental) was built up and microtensile bond strength (μTBS) was measured after immersion in water (n=24 per group). Scanning electron microscopy (SEM) analysis, surface roughness and contact angle measurement of each surface were performed. The P-Co group showed the highest μTBS value, and bond strength was significantly lower in the N-Co group than the other groups (P<0.001). In all groups, decreased bond strength resulted from long-term water storage. In the N-Co group, a contaminated layer was observed on the surface by SEM and the contact angle was significantly smaller than the other groups (P<0.001). In Sb and AT groups, μTBS values that were reduced by artificial saliva contamination significantly increased but did not recover to P-Co group values (P<0.001). SEM showed no morphological difference between P-Co, Sb and AT groups. The Sb group showed increased surface roughness. The long-term durability of bonds between CAD/CAM resin blocks and luting agent cement was significantly reduced by artificial saliva contamination. However, sandblasting or phosphoric acid cleaning can recover bonding effectiveness by 75-85%. Copyright © 2017 Japan Prosthodontic Society. Published by Elsevier Ltd. All rights reserved.

  19. Optimal Investment in Structured Bonds

    DEFF Research Database (Denmark)

    Jessen, Pernille; Jørgensen, Peter Løchte

    The paper examines the role of structured bonds in the optimal portfolio of a small retail investor. We consider the typical structured bond essentially repacking an exotic option and a zero coupon bond, i.e. an investment with portfolio insurance. The optimal portfolio is found when the investment...... opportunities consist of a risky reference fund, a risk-free asset and a structured bond. Key model elements are the trading strategy and utility function of the investor. Our numerical results indicate structured bonds do have basis for consideration in the optimal portfolio. The product holdings...

  20. Frequency scaling for angle gathers

    KAUST Repository

    Zuberi, M. A H

    2014-01-01

    Angle gathers provide an extra dimension to analyze the velocity after migration. Space-shift and time shift-imaging conditions are two methods used to obtain angle gathers, but both are reasonably expensive. By scaling the time-lag axis of the time-shifted images, the computational cost of the time shift imaging condition can be considerably reduced. In imaging and more so Full waveform inversion, frequencydomain Helmholtz solvers are used more often to solve for the wavefields than conventional time domain extrapolators. In such cases, we do not need to extend the image, instead we scale the frequency axis of the frequency domain image to obtain the angle gathers more efficiently. Application on synthetic data demonstrate such features.

  1. Research on the Bond Anchorage Properties of Alkali-Activated Slag Cementitious Material

    Science.gov (United States)

    Zhu, J.; Zheng, W. Z.; Leng, Y. F.; Qin, C. Z.; Xu, Z. Z.

    2017-12-01

    By bond-anchorage property tests at 20°C ∼500°C, the distribution of shear stress between carbon fiber sheets and concrete at all levels of loading and anchorage lengths were measured, which means the bond lengths during CFRP sheets are pulled off at the same time when the concrete is torn and stripped were gotten. The failure modes were obtained. In addition, the failure loads were measured, and the calculated formulas of anchorage lengths were identified by fitting at high temperature. It can be seen that the anchorage lengths of carbon fiber sheets increase with increasing temperature at 20°C ∼100°C, the anchorage lengths of carbon fiber sheets decrease with increasing temperature at 100°C ∼500°C. Tests prove that AASCM has favorable high-temperature resistant and bond anchorage properties.

  2. Smith Purcell Radiation Bunch-Length Measurement

    CERN Document Server

    Korbly, Stephen; Marsh, Roark A; Temkin, Richard J

    2005-01-01

    Measurements of Coherent Smith-Purcell Radiation (SPR) were performed at the 17 GHz high-gradient accelerator built by Haimson Research Corporation at the MIT Plasma Science and Fusion Center. SPR is a promising radiation source because the radiation intensity is enhanced by the number of grating periods. The radiation produced obeys the SP resonance condition correlating the radiation frequency at each observation angle, allowing SPR to be exploited as a bunch-length measurement. For a 15 MeV 150 mA 125 ns beam in short and long pulse modes, bunch-lengths of 0.6 ps and 1 ps were measured with this method, respectively, with an error of ± 0.1 ps. Frequency measurements were also performed using a double Heterodyne system. Heterodyne measurements revealed frequency-locking, which gave a power level enhancement of 1000 at integer multiples of the Accelerator RF frequency. Frequencies up to 514 GHz were measured with a bandwidth of 25 MHz.

  3. Additional disulfide bonds in insulin

    DEFF Research Database (Denmark)

    Vinther, Tine N; Pettersson, Ingrid; Huus, Kasper

    2015-01-01

    The structure of insulin, a glucose homeostasis-controlling hormone, is highly conserved in all vertebrates and stabilized by three disulfide bonds. Recently, we designed a novel insulin analogue containing a fourth disulfide bond located between positions A10-B4. The N-terminus of insulin's B......-chain is flexible and can adapt multiple conformations. We examined how well disulfide bond predictions algorithms could identify disulfide bonds in this region of insulin. In order to identify stable insulin analogues with additional disulfide bonds, which could be expressed, the Cβ cut-off distance had...... in comparison to analogues with additional disulfide bonds that were more difficult to predict. In contrast, addition of the fourth disulfide bond rendered all analogues resistant to fibrillation under stress conditions and all stable analogues bound to the insulin receptor with picomolar affinities. Thus...

  4. Temperature dependence of Brewster's angle.

    Science.gov (United States)

    Guo, Wei

    2018-01-01

    In this work, a dielectric at a finite temperature is modeled as an ensemble of identical atoms moving randomly around where they are trapped. Light reflection from the dielectric is then discussed in terms of atomic radiation. Specific calculation demonstrates that because of the atoms' thermal motion, Brewster's angle is, in principle, temperature-dependent, and the dependence is weak in the low-temperature limit. What is also found is that the Brewster's angle is nothing but a result of destructive superposition of electromagnetic radiation from the atoms.

  5. Angle independent velocity spectrum determination

    DEFF Research Database (Denmark)

    2014-01-01

    An ultrasound imaging system (100) includes a transducer array (102) that emits an ultrasound beam and produces at least one transverse pulse-echo field that oscillates in a direction transverse to the emitted ultrasound beam and that receive echoes produced in response thereto and a spectral vel...... velocity estimator (110) that determines a velocity spectrum for flowing structure, which flows at an angle of 90 degrees and flows at angles less than 90 degrees with respect to the emitted ultrasound beam, based on the received echoes....

  6. Induced Smectic X Phase Through Intermolecular Hydrogen-Bonded Liquid Crystals Formed Between Citric Acid and p- n-(Octyloxy)Benzoic Acid

    Science.gov (United States)

    Sundaram, S.; Subhasri, P.; Rajasekaran, T. R.; Jayaprakasam, R.; Senthil, T. S.; Vijayakumar, V. N.

    2017-08-01

    Hydrogen-bonded liquid crystal (HBLC) is synthesized from citric acid (CA) and 4-(octyloxy)benzoic acid (8OBA) with different mole ratios. Fourier transform infrared spectroscopy (FT-IR) confirms the presence of hydrogen bond between CA and 8OBA. Nuclear magnetic resonance (NMR) spectroscopic studies validate the intermolecular complementary, cyclic type of hydrogen bond, and molecular environment in the designed HBLC complex. Powder X-ray diffraction analysis reveals the monoclinic nature of liquid crystal complex in solid phase. Liquid crystal parameters such as phase transition temperature and enthalpy values for the corresponding mesogenic phases are investigated using a polarizing optical microscope (POM) and differential scanning calorimetry (DSC). It is observed that the change in chain length and steric hindrance while increasing the mole ratio in HBLC complex induces a new smectic X (Sm X) along with higher-order smectic G (Sm G) phases by quenching of smectic C (Sm C). From the experimental observations, induced Sm X phase has been identified as a finger print texture. Also, Sm G is a multi-colored mosaic texture in 1:1, 1:2, and 1:3 mol ratios. The optical tilt angle, thermal stability factor, and enhanced thermal span width of CA + 8OBA complex are discussed.

  7. Interpretation of Endodontic File Length Adjustments Using Radiovisiography

    Science.gov (United States)

    1993-01-01

    radiographic views. I ENDODONTIC WORKING LENGTH History of Dental Radiography The x-ray was discovered in 1895 by Wilhelm Roentgen in WUrzburg, Germany...bisecting angle I I I 32 I technique is unreliable for making radiographs of diagnostic g value in endodontics . Much research has been done assessing the...conventional radiography but not at a statistically * significant level. Two reports by Shearer et al. 5 0 ,51 looked specifically at the endodontic

  8. Silicate bonding properties: Investigation through thermal conductivity measurements

    Energy Technology Data Exchange (ETDEWEB)

    Lorenzini, M; Cesarini, E; Cagnoli, G; Campagna, E; Losurdo, G; Martelli, F; Piergiovanni, F; Vetrano, F [INFN, Istituto Nazionale di Fisica Nucleare, Sez. di Firenze, via G. Sansone 1, 50019 Sesto Fiorentino (Italy); Haughian, K; Hough, J; Martin, I; Reid, S; Rowan, S; Veggel, A A van, E-mail: lorenzini@fi.infn.i [SUPA, University of Glasgow, Department of Physics and Astronomy, Kelvin Building G12 8QQ Glasgow, Scotland (United Kingdom)

    2010-05-01

    A direct approach to reduce the thermal noise contribution to the sensitivity limit of a GW interferometric detector is the cryogenic cooling of the mirrors and mirrors suspensions. Future generations of detectors are foreseen to implement this solution. Silicon has been proposed as a candidate material, thanks to its very low intrinsic loss angle at low temperatures and due to its very high thermal conductivity, allowing the heat deposited in the mirrors by high power lasers to be efficiently extracted. To accomplish such a scheme, both mirror masses and suspension elements must be made of silicon, then bonded together forming a quasi-monolithic stage. Elements can be assembled using hydroxide-catalysis silicate bonding, as for silica monolithic joints. The effect of Si to Si bonding on suspension thermal conductance has therefore to be experimentally studied. A measurement of the effect of silicate bonding on thermal conductance carried out on 1 inch thick silicon bonded samples, from room temperature down to 77 K, is reported. In the explored temperature range, the silicate bonding does not seem to affect in a relevant way the sample conductance.

  9. 26 CFR 1.144-1 - Qualified small issue bonds, qualified student loan bonds, and qualified redevelopment bonds.

    Science.gov (United States)

    2010-04-01

    ... student loan bonds, and qualified redevelopment bonds. (a) Overview. Interest on a private activity bond... 26 Internal Revenue 2 2010-04-01 2010-04-01 false Qualified small issue bonds, qualified student loan bonds, and qualified redevelopment bonds. 1.144-1 Section 1.144-1 Internal Revenue INTERNAL...

  10. Hydrogen bond rotations as a uniform structural tool for analyzing protein architecture

    Science.gov (United States)

    Penner, Robert C.; Andersen, Ebbe S.; Jensen, Jens L.; Kantcheva, Adriana K.; Bublitz, Maike; Nissen, Poul; Rasmussen, Anton M. H.; Svane, Katrine L.; Hammer, Bjørk; Rezazadegan, Reza; Nielsen, Niels Chr.; Nielsen, Jakob T.; Andersen, Jørgen E.

    2014-12-01

    Proteins fold into three-dimensional structures, which determine their diverse functions. The conformation of the backbone of each structure is locally at each Cα effectively described by conformational angles resulting in Ramachandran plots. These, however, do not describe the conformations around hydrogen bonds, which can be non-local along the backbone and are of major importance for protein structure. Here, we introduce the spatial rotation between hydrogen bonded peptide planes as a new descriptor for protein structure locally around a hydrogen bond. Strikingly, this rotational descriptor sampled over high-quality structures from the protein data base (PDB) concentrates into 30 localized clusters, some of which correlate to the common secondary structures and others to more special motifs, yet generally providing a unifying systematic classification of local structure around protein hydrogen bonds. It further provides a uniform vocabulary for comparison of protein structure near hydrogen bonds even between bonds in different proteins without alignment.

  11. Influence of hydrophilic pre-treatment on resin bonding to zirconia ceramics.

    Science.gov (United States)

    Noro, Akio; Kameyama, Atsushi; Haruyama, Akiko; Takahashi, Toshiyuki

    2015-01-01

    Atmospheric plasma or ultraviolet (UV) treatment alters the surface characteristics of tetragonal zirconia polycrystal (TZP), increasing its hydrophilicity by reducing the contact angle against water to zero. This suggests that such treatment would increase the wettability of bonding resin. The purpose of this study was to determine how increasing the hydrophilicity of TZP through plasma irradiation, UV treatment, or application of ceramic primer affected initial bonding with resin composites. Here, the effect of each pre-treatment on the hydrophilicity of TZP surfaces was determined by evaluating change in shear bond strength. Plasma irradiation, UV, or ceramic primer pre-treatment showed no significant effect on bonding strength between TZP surfaces and resin composites. In addition, alumina blasting yielded no significant increase in bond strength. Plasma irradiation, UV treatment, or ceramic primer pre-treatment did not lead to significant increase in bond strength between TZP and resin composites.

  12. Influence of body mass and lower limb length on knee flexion angle during walking in humans

    Czech Academy of Sciences Publication Activity Database

    Hora, M.; Sládek, Vladimír; Soumar, L.; Stráníková, K.; Michálek, T.

    2012-01-01

    Roč. 61, 3-4 (2012), s. 330-339 ISSN 0139-7893 R&D Projects: GA ČR GA206/09/0589 Institutional support: RVO:68081766 Keywords : size * posture * locomotion * biomechanics Subject RIV: EG - Zoology Impact factor: 0.494, year: 2012

  13. A Hitch Angle Measurement Device

    National Research Council Canada - National Science Library

    Von

    1998-01-01

    As part of a project to demonstrate that an unmanned ground vehicle (UGV) could remotely back up with a trailer, a simple proof-of-concept device was designed to measure the angle between a high-mobility multipurpose wheeled vehicle (HMMWV...

  14. Peeling stress analysis of piezo-bonded laminated composite plate

    Science.gov (United States)

    Huang, Bin; Kim, Heung Soo

    2012-04-01

    A stress function based method is proposed to analyze the interlaminar stresses at the free edge of a piezo-bonded composite laminated structure. Two piezoelectric actuators are symmetrically surface bonded on composite laminate. Same electric fields are applied to the two symmetric piezoelectric actuators which can generate induced strain, resulting in pure extension on the laminated plate. The stresses that satisfy the traction-free boundary conditions at the free edge and at the top and bottom surfaces of the laminate were obtained by using the complementary virtual work principle. Cross-ply and angle-ply laminates were analyzed. To verify the proposed method, the stress concentrations predicted by the present method were compared with those analyzed by the finite element method. The results provided that the stress function based analysis of piezo-bonded laminated composite structure is an efficient and accurate method for initial design stage of piezo-composite structure.

  15. Carbon Nanotube Bonding Strength Enhancement Using Metal "Wicking" Process

    Science.gov (United States)

    Lamb, James L.; Dickie, Matthew R.; Kowalczyk, Robert S.; Liao, Anna; Bronikowski, Michael J.

    2012-01-01

    Carbon nanotubes grown from a surface typically have poor bonding strength at the interface. A process has been developed for adding a metal coat to the surface of carbon nano tubes (CNTs) through a wicking process, which could lead to an enhanced bonding strength at the interface. This process involves merging CNTs with indium as a bump-bonding enhancement. Classical capillary theory would not normally allow materials that do not wet carbon or graphite to be drawn into the spacings by capillary action because the contact angle is greater than 90 degrees. However, capillary action can be induced through JPL's ability to fabricate oriented CNT bundles to desired spacings, and through the use of deposition techniques and temperature to control the size and mobility of the liquid metal streams and associated reservoirs. A reflow and plasma cleaning process has also been developed and demonstrated to remove indium oxide, and to obtain smooth coatings on the CNT bundles.

  16. Increasing FSW join strength by optimizing feed rate, rotating speed and pin angle

    Science.gov (United States)

    Darmadi, Djarot B.; Purnowidodo, Anindito; Siswanto, Eko

    2017-10-01

    Principally the join in Friction Stir Welding (FSW) is formed due to mechanical bonding. At least there are two factors determines the quality of this join, first is the temperature in the area around the interface and secondly the intense of mixing forces in nugget zone to create the mechanical bonding. The adequate temperature creates good flowability of the nugget zone and an intensive mixing force produces homogeneous strong bonding. Based on those two factors in this research the effects of feed rate, rotating speed and pin angle of the FSW process to the tensile strength of resulted join are studied. The true experimental method was used. Feed rate was varied at 24, 42, 55 and 74 mm/minutes and from the experimental results, it can be concluded that the higher feed rate decreases the tensile strength of weld join and it is believed due to the lower heat embedded in the material. Inversely, the higher rotating speed increases the join’s tensile strength as a result of higher heat embedded in base metal and higher mixing force in the nugget zone. The rotating speed were 1842, 2257 and 2904 RPMs. The pin angle determines the direction of mixing force. With variation of pin angle: 0°, 4°, 8° and 12° the higher pin angle generally increases the tensile strength because of more intensive mixing force. For 12° pin angle the lower tensile strength is found since the force tends to push out the nugget area from the joint gap.

  17. Solder extrusion pressure bonding process and bonded products produced thereby

    Science.gov (United States)

    Beavis, Leonard C.; Karnowsky, Maurice M.; Yost, Frederick G.

    1992-01-01

    Production of soldered joints which are highly reliable and capable of surviving 10,000 thermal cycles between about -40.degree. C. and 110.degree. C. Process involves interposing a thin layer of a metal solder composition between the metal surfaces of members to be bonded and applying heat and up to about 1000 psi compression pressure to the superposed members, in the presence of a reducing atmosphere, to extrude the major amount of the solder composition, contaminants including fluxing gases and air, from between the members being bonded, to form a very thin, strong intermetallic bonding layer having a thermal expansion tolerant with that of the bonded members.

  18. Small-angle neutron-scattering experiment, (2)

    International Nuclear Information System (INIS)

    Niimura, Nobuo; Kaji, Harumi.

    1983-01-01

    Elementary explanation is given to the experiment on the small angle scattering using neutrons having long wave-length (3-12A), continued from the previous report. Two types of the apparatus for small angle neutron scattering experiment are described. The first is angle dispersion type, which uses the neutron beam from research reactors, and the second is wavelength dispersion type, which uses pulsed cold neutron sources. The principles of these experiments are explained. Especially the wavelength dispersion is described in detail. The apparatus in the booster facility at the Institute for High Energy Physics is shown as an example for the latter type. The two-dimensional position sensitive detector, which is essential for angle dispersion type, is also used for the wavelength dispersion type, and its data processing is also described. In the small angle neutron scattering experiment for the studies on the structure of living body substances, the techniques that should be taken into account in common are discussed; the proportion of D 2 O-H 2 O in solvent, the measurable range of Q, the size of specimens, the correction of incident neutron spectra, and the analysis of measured data. (Asami, T.)

  19. Structural studies of molecular and metallic overlayers using angle- resolved photoemission extended fine structure

    International Nuclear Information System (INIS)

    Huang, Z.

    1992-10-01

    Angle-resolved photoemission extended fine structure (ARPEFS) was used to study molecular and metallic overlayers on metal surfaces through analysis of p2mg(2x1)CO/Ni(110) and the p(2x2)K/Ni(111) adsorption. For the dense p2mg(2x1)CO/Ni(110) surface layer, photoemission intensities from C 1s level were measured in three directions at photoelectron kinetic energies 60-400 eV. Using multiple-scattering spherical-wave (MSSW) modeling, it was found that CO molecules are adsorbed on short-bridge sites, with adjacent CO along the [110] direction displaced alternatively in opposite directions towards the [001] azimuths to form a zigzag chain geometry. The tilt angle is 16±2 degree from the surface normal for the direction linking the C atom and the center of the Ni bridge. The carbon C-Ni interatomic distance was determined to be 1.94±0.02 Angstrom. The first- to second-layer spacing of Ni is 1.27±0.04 Angstrom, up from 1.10 Angstrom for the clean Ni(110) surface, but close to the 1.25 Angstrom Ni interlayer spacing in the bulk. The C-O bond length and tilt angle were varied within small ranges (1.10--1.20 Angstrom and 15--23 degrees) in our MSSW simulations. Best agreement between experiment and simulations was achieved at 1.16 Angstrom and 19 degrees. This yields an O-O distance of 2.95 Angstrom for the two nearest CO molecules, (van der Waals' radius ∼ 1.5 Angstrom for oxygen). Two different partial-wave phase-shifts were used in MSSW, and structural results from both are in very good agreement. For the p(2x2)K/Ni(111) overlayer, ARPEFS χ(k) curves from K 1s level measured along [111] and [771] at 130K showed that the K atoms are preferentially adsorbed on the atop sites, in agreement with a LEED study of the same system

  20. Characterization of porous materials by small-angle scattering

    International Nuclear Information System (INIS)

    Mazumder, S.; Sen, D.; Patra, A.K.

    2004-01-01

    Characterization of porous materials by small-angle scattering has been extensively pursued for several years now as the pores are often of mesoscopic size and compatible with the length scale accessible by the technique using both neutrons and X-rays as probing radiation. With the availability of ultra small-angle scattering instruments, one can investigate porous materials in the sub-micron length scale. Because of the increased accessible length scale vis-a-vis the multiple scattering effect, conventional data analysis procedures based on single scattering approximation quite often fail. The limitation of conventional data analysis procedures is also pronounced in the case of thick samples and long wavelength of the probing radiation. Effect of multiple scattering is manifested by broadening the scattering profile. Sample thickness for some technologically important materials is often significantly high, as the experimental samples have to replicate all its essential properties in the bulk material. Larger wavelength of the probing radiation is used in some cases to access large length scale and also to minimize the effect of double Bragg reflections. (author)

  1. How Is the Enamel Affected by Different Orthodontic Bonding Agents and Polishing Techniques?

    Directory of Open Access Journals (Sweden)

    Farzin Heravi

    2015-10-01

    Full Text Available Objectives: The objective of this study was to assess the effect of new bonding techniques on enamel surface.Materials and Methods: Sixty upper central incisors were randomly divided into two equal groups. In the first group, metal brackets were bonded using Trans- bondXT and, in the second group, the same brackets were bonded with MaxcemElite. The shear bond strength (SBS of both agents to enamel was measured and the number and length of enamel cracks before bonding, after debonding and after polishing were compared. The number of visible cracks and the adhesive remnant index (ARI scores in each group were also measured.Results: There were significantly more enamel cracks in the Transbond XT group after debonding and polishing compared to the Maxcem Elite group. There was no significant difference in the length of enamel cracks between the two groups; but, in each group, a significant increase in the length of enamel cracks was noticeable after debonding. Polishing did not cause any statistically significant change in crack length. The SBS of Maxcem Elite was significantly lower than that of Transbond XT (95% confidence interval.Conclusion: Maxcem Elite offers clinically acceptable bond strength and can thus be used as a routine adhesive for orthodontic purposes since it is less likely todamage the enamel.

  2. Effects of interface edge configuration on residual stress in the bonded structures for a divertor application

    International Nuclear Information System (INIS)

    Kitamura, K.; Nagata, K.; Shibui, M.; Tachikawa, N.; Araki, M.

    1998-01-01

    Residual stresses in the interface region, that developed at the cool down during the brazing, were evaluated for several bonded structures to assess the mechanical strength of the bonded interface, using thermoelasto-plastic stress analysis. Normal stress components of the residual stresses around the interface edge of graphite-copper (C-Cu) bonded structures were compared for three types of bonded features such as flat-type, monoblock-type and saddle-type. The saddle-type structure was found to be favorable for its relatively low residual stress, easy fabrication accuracy on bonded interface and armor replacement. Residual stresses around the interface edge in three armor materials/copper bonded structures for a divertor plate were also examined for the C-Cu, tungsten-copper (W-Cu) and molybdenum alloy-copper (TZM-Cu), varying the interface wedge angle from 45 to 135 . An optimal bonded configuration for the least value of residual stress was found to have a wedge angle of 45 for the C-Cu, and 135 for both the W-Cu and TZM-Cu bonded ones. (orig.)

  3. Better Bonded Ethernet Load Balancing

    Energy Technology Data Exchange (ETDEWEB)

    Gabler, Jason

    2006-09-29

    When a High Performance Storage System's mover shuttles large amounts of data to storage over a single Ethernet device that single channel can rapidly become saturated. Using Linux Ethernet channel bonding to address this and similar situations was not, until now, a viable solution. The various modes in which channel bonding could be configured always offered some benefit but only under strict conditions or at a system resource cost that was greater than the benefit gained by using channel bonding. Newer bonding modes designed by various networking hardware companies, helpful in such networking scenarios, were already present in their own switches. However, Linux-based systems were unable to take advantage of those new modes as they had not yet been implemented in the Linux kernel bonding driver. So, except for basic fault tolerance, Linux channel bonding could not positively combine separate Ethernet devices to provide the necessary bandwidth.

  4. Composite interlayer for diffusion bonding

    International Nuclear Information System (INIS)

    1976-01-01

    A ductile interlayer is described, which is useful for transient liquid phase diffusion bonding of metallic articles; the interlayer consisting of a melting point depressant and a plurality of ductile lamellae which are free from carbides, aluminides and borides. The composition and fabrication of the lamellae, and the process for bonding the metallic articles, depend on the composition of the metals to be bonded, and are exemplified in the specification. (U.K.)

  5. Theoretical determination of molecular structure and conformation. 20. Reevaluation of the strain energies of cyclopropane and cyclobutane - CC and CH bond energies, 1,3 interactions, and sigma-aromaticity

    Energy Technology Data Exchange (ETDEWEB)

    Cremer, D.; Gauss, J.

    1986-11-26

    In order to rationalize the striking similarity of the strain energies (SE) of cyclopropane (1, 28 kcal/mol) and cyclobutane (2, 27 kcal/mol), the energetic consequences of Pitzer strain, Baeyer strain, hybridization effects (CH bond strengthening), Dunitz-Schomaker strain (1,3 CC interactions), and bond stretching effects have been quantitatively assessed at the HF/6-31G** level of theory. Calculations have been based on chemically meaningful definitions of bond length, bond angle, bond energy, and bending force constant in strained molecules. Results reveal that Pitzer strain in both 1 and 2 is just 4 kcal/mol and that CH bond strengthening stabilizes 1 by 6 kcal/mol (2 by 3 kcal/mol), far less than has been assumed previously. The calculated Baeyer strain of 1 and 2 is 41 and 13 kcal/mol, respectively. SE(1) and SE(2) can only be compared if a correction term of 9 kcal/mol due to Dunitz-Schomaker strain (present in 2, but absent in 1) is taken into account. The analysis of the various energy contributions to the SEs of 1 and 2 reveals that 1 is stabilized by at least 17 kcal/mol. Both MO and electron density analysis suggest that 1 is totally different from the other cycloalkanes in being stabilized by 3-center 2-electron delocalization. sigma-Electrons are delocalized in the surface of the three-membered ring, a phenomenon which may be described by the term sigma-aromaticity.

  6. Bond-Induced Ergodicity Breakdown in Reactive Mixtures

    International Nuclear Information System (INIS)

    Corezzi, S.; Comez, L.; Fioretto, D.; Monaco, G.; Verbeni, R.

    2006-01-01

    We have studied by inelastic x-ray scattering, at wave vectors 1 nm -1 ≤q≤15 nm -1 , the high-frequency dynamics of epoxy-amine mixtures as the monomers irreversibly polymerize. We find that chemical bonding, while inducing molecular ordering on a mesoscopic length scale, also efficiently realizes the mechanism of dynamical arrest described by the mode-coupling theory, as manifested by a cusp singularity in the behavior of the nonergodicity factor as a function of the number of chemical bonds. These results confront positively the mode-coupling theory with a new control parameter

  7. Influence of chain topology and bond potential on the glass transition of polymer chains simulated with the bond fluctuation model

    Energy Technology Data Exchange (ETDEWEB)

    Freire, J J [Departamento de Ciencias y Tecnicas FisicoquImicas, Facultad de Ciencias, Universidad Nacional de Educacion a Distancia (UNED), Senda del Rey 9, 28040 Madrid (Spain)], E-mail: jfreire@invi.uned.es

    2008-07-16

    The bond fluctuation model with a bond potential has been applied to investigation of the glass transition of linear chains and chains with a regular disposition of small branches. Cooling and subsequent heating curves are obtained for the chain energies and also for the mean acceptance probability of a bead jump. In order to mimic different trends to vitrification, a factor B gauging the strength of the bond potential with respect to the long-range potential (i.e. the intramolecular or intermolecular potential between indirectly bonded beads) has been introduced. (A higher value of B leads to a preference for the highest bond lengths and a higher total energy, implying a greater tendency to vitrify.) Different cases have been considered for linear chains: no long-range potential, no bond potential and several choices for B. Furthermore, two distinct values of B have been considered for alternate bonds in linear chains. In the case of the branched chains, mixed models with different values of B for bonds in the main chain and in the branches have also been investigated. The possible presence of ordering or crystallization has been characterized by calculating the collective light scattering function of the different samples after annealing at a convenient temperature below the onset of the abrupt change in the curves associated with a thermodynamic transition. It is concluded that ordering is inherited more efficiently in the systems with branched chains and also for higher values of B. The branched molecules with the highest B values in the main chain bonds exhibit two distinct transitions in the heating curves, which may be associated with two glass transitions. This behavior has been detected experimentally for chains with relatively long flexible branches.

  8. A simplified indirect bonding technique

    Directory of Open Access Journals (Sweden)

    Radha Katiyar

    2014-01-01

    Full Text Available With the advent of lingual orthodontics, indirect bonding technique has become an integral part of practice. It involves placement of brackets initially on the models and then their transfer to teeth with the help of transfer trays. Problems encountered with current indirect bonding techniques used are (1 the possibility of adhesive flash remaining around the base of the brackets which requires removal (2 longer time required for the adhesive to gain enough bond strength for secure tray removal. The new simplified indirect bonding technique presented here overcomes both these problems.

  9. Wafer bonding applications and technology

    CERN Document Server

    Gösele, Ulrich

    2004-01-01

    During the past decade direct wafer bonding has developed into a mature materials integration technology. This book presents state-of-the-art reviews of the most important applications of wafer bonding written by experts from industry and academia. The topics include bonding-based fabrication methods of silicon-on-insulator, photonic crystals, VCSELs, SiGe-based FETs, MEMS together with hybrid integration and laser lift-off. The non-specialist will learn about the basics of wafer bonding and its various application areas, while the researcher in the field will find up-to-date information about this fast-moving area, including relevant patent information.

  10. Human Bond Communication

    DEFF Research Database (Denmark)

    Prasad, Ramjee

    2016-01-01

    Modern dexterous communication technology is progressively enabling humans to communicate their information through them with speech (aural) and media (optical) as underpinning essence. Humans realize this kind of aural and optical information by their optical and auditory senses. However, due...... to certain constraints, the ability to incorporate the other three sensory features namely, olfactory, gustatory, and tactile are still far from reality. Human bond communication is a novel concept that incorporates olfactory, gustatory, and tactile that will allow more expressive and holistic sensory...... information exchange through communication techniques for more human sentiment centric communication. This concept endorses the need of inclusion of other three senses and proposes an innovative approach of holistic communication for future communication network....

  11. Parental care influences leukocyte telomere length with gender specificity in parents and offsprings.

    Science.gov (United States)

    Enokido, Masanori; Suzuki, Akihito; Sadahiro, Ryoichi; Matsumoto, Yoshihiko; Kuwahata, Fumikazu; Takahashi, Nana; Goto, Kaoru; Otani, Koichi

    2014-10-03

    There have been several reports suggesting that adverse childhood experiences such as physical maltreatment and long institutionalization influence telomere length. However, there has been no study examining the relationship of telomere length with variations in parental rearing. In the present study, we examined the relationship of leukocyte telomere length with parental rearing in healthy subjects. The subjects were 581 unrelated healthy Japanese subjects. Perceived parental rearing was assessed by the Parental Bonding Instrument consisting of the care and protection factors. Leukocyte relative telomere length was determined by a quantitative real-time PCR method for a ratio of telomere/single copy gene. In the multiple regression analyses, shorter telomere length in males was related to lower scores of paternal care (β = 0.139, p parental care and telomere length which covers both lower and higher ends of parental care, and that the effects of parental care on telomere length are gender-specific in parents and offsprings.

  12. Measurement of the angle gamma

    International Nuclear Information System (INIS)

    Aleksan, R.; Kayser, B.; Sphicas, P.

    1993-01-01

    The angle γ at least as defined in the Wolfenstein approximation is not completely out of reach of current or proposed dedicated B experiments. This conclusion certainly depends crucially on the assumed trigger and tagging efficiencies and also on the expected backgrounds. The work summarized here represents but a first step in the direction of extracting the third angle of the unitarity triangle. The theoretical developments during the workshop have resulted in a clearer understanding of the quantities studied. On the experimental side, new decay modes (i.e. in addition to the traditional ρK s decay) have resulted in expections for observing CP violation in B s decays which are not unreasonable. It is conceivable that a dedicated B experiment can probe a fundamental aspect of the Standard Model, the CKM matrix, in multiple ways. In the process, new physics can appear anywhere along the line

  13. Contact angles on stretched solids

    Science.gov (United States)

    Mensink, Liz; Snoeijer, Jacco

    2017-11-01

    The surface energy of solid interfaces plays a central role in wetting, as they dictate the liquid contact angle. Yet, it has been challenging to measure the solid surface energies independently, without making use of Young's law. Here we present Molecular Dynamics (MD) simulations by which we measure the surface properties for all interfaces, including the solids. We observe change in contact angles upon stretching the solid substrates, showing that the surface energy is actually strain dependent. This is clear evidence of the so-called Shuttleworth effect, making it necessary to distinguish surface energy from surface tension. We discuss how this effect gives rise to a new class of elasto-capillary phenomena. ERC Consolidator Grant No. 616918.

  14. 30 CFR 281.33 - Bonds and bonding requirements.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 2 2010-07-01 2010-07-01 false Bonds and bonding requirements. 281.33 Section 281.33 Mineral Resources MINERALS MANAGEMENT SERVICE, DEPARTMENT OF THE INTERIOR OFFSHORE LEASING OF MINERALS OTHER THAN OIL, GAS, AND SULPHUR IN THE OUTER CONTINENTAL SHELF Financial Considerations § 281.33...

  15. LHC Report: playing with angles

    CERN Multimedia

    Mike Lamont for the LHC team

    2016-01-01

    Ready (after a machine development period), steady (running), go (for a special run)!   The crossing angles are an essential feature of the machine set-up. They have to be big enough to reduce the long-range beam-beam effect. The LHC has recently enjoyed a period of steady running and managed to set a new record for “Maximum Stable Luminosity Delivered in 7 days” of 3.29 fb-1 between 29 August and 4 September. The number of bunches per beam remains pegged at 2220 because of the limitations imposed by the SPS beam dump. The bunch population is also somewhat reduced due to outgassing near one of the injection kickers at point 8. Both limitations will be addressed during the year-end technical stop, opening the way for increased performance in 2017. On 10 and 11 September, a two day machine development (MD) period took place. The MD programme included a look at the possibility of reducing the crossing angle at the high-luminosity interaction points. The crossing angles are an ess...

  16. Light Scattering at Various Angles

    Science.gov (United States)

    Latimer, Paul; Pyle, B. E.

    1972-01-01

    The Mie theory of scattering is used to provide new information on how changes in particle volume, with no change in dry weight, should influence light scattering for various scattering angles and particle sizes. Many biological cells (e.g., algal cells, erythrocytes) and large subcellular structures (e.g., chloroplasts, mitochondria) in suspension undergo this type of reversible volume change, a change which is related to changes in the rates of cellular processes. A previous study examined the effects of such volume changes on total scattering. In this paper scattering at 10° is found to follow total scattering closely, but scattering at 45°, 90°, 135°, and 170° behaves differently. Small volume changes can cause very large observable changes in large angle scattering if the sample particles are uniform in size; however, the natural particle size heterogeneity of most samples would mask this effect. For heterogeneous samples of most particle size ranges, particle shrink-age is found to increase large angle scattering. PMID:4556610

  17. Angle comparison using an autocollimator

    Science.gov (United States)

    Geckeler, Ralf D.; Just, Andreas; Vasilev, Valentin; Prieto, Emilio; Dvorácek, František; Zelenika, Slobodan; Przybylska, Joanna; Duta, Alexandru; Victorov, Ilya; Pisani, Marco; Saraiva, Fernanda; Salgado, Jose-Antonio; Gao, Sitian; Anusorn, Tonmueanwai; Leng Tan, Siew; Cox, Peter; Watanabe, Tsukasa; Lewis, Andrew; Chaudhary, K. P.; Thalmann, Ruedi; Banreti, Edit; Nurul, Alfiyati; Fira, Roman; Yandayan, Tanfer; Chekirda, Konstantin; Bergmans, Rob; Lassila, Antti

    2018-01-01

    Autocollimators are versatile optical devices for the contactless measurement of the tilt angles of reflecting surfaces. An international key comparison (KC) on autocollimator calibration, EURAMET.L-K3.2009, was initiated by the European Association of National Metrology Institutes (EURAMET) to provide information on the capabilities in this field. The Physikalisch-Technische Bundesanstalt (PTB) acted as the pilot laboratory, with a total of 25 international participants from EURAMET and from the Asia Pacific Metrology Programme (APMP) providing measurements. This KC was the first one to utilise a high-resolution electronic autocollimator as a standard. In contrast to KCs in angle metrology which usually involve the full plane angle, it focused on relatively small angular ranges (+/-10 arcsec and +/-1000 arcsec) and step sizes (10 arcsec and 0.1 arcsec, respectively). This document represents the approved final report on the results of the KC. Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCL, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  18. Theoretical evidence for bond stretch isomerism in Grubbs olefin metathesis.

    Science.gov (United States)

    Remya, Premaja R; Suresh, Cherumuttathu H

    2017-07-15

    A comprehensive density functional theory study on the dissociative and associative mechanisms of Grubbs first and second generation olefin metathesis catalysis reveals that ruthenacyclobutane intermediate (RuCB) observed in the Chauvin mechanism is not unique as it can change to a non-metathetic ruthenacyclobutane (RuCB') via the phenomenon of bond stretch isomerism (BSI). RuCB and RuCB' differ mainly in RuC α , RuC β , and C α C β bond lengths of the metallacycle. RuCB is metathesis active due to the agostic type bonding-assisted simultaneous activation of both C α C β bonds, giving hypercoordinate character to C β whereas an absence of such bonding interactions in RuCB' leads to typical CC single bond distances and metathesis inactivity. RuCB and RuCB' are connected by a transition state showing moderate activation barrier. The new mechanistic insights invoking BSI explains the non-preference of associative mechanism and the requirement of bulky ligands in the Grubbs catalyst design. The present study lifts the status of BSI from a concept of largely theoretical interest to a phenomenon of intense importance to describe an eminent catalytic reaction. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  19. Short hydrogen bonds in the catalytic mechanism of serine proteases

    Directory of Open Access Journals (Sweden)

    VLADIMIR LESKOVAC

    2008-04-01

    Full Text Available The survey of crystallographic data from the Protein Data Bank for 37 structures of trypsin and other serine proteases at a resolution of 0.78–1.28 Å revealed the presence of hydrogen bonds in the active site of the enzymes, which are formed between the catalytic histidine and aspartate residues and are on average 2.7 Å long. This is the typical bond length for normal hydrogen bonds. The geometric properties of the hydrogen bonds in the active site indicate that the H atom is not centered between the heteroatoms of the catalytic histidine and aspartate residues in the active site. Taken together, these findings exclude the possibility that short “low-barrier” hydrogen bonds are formed in the ground state structure of the active sites examined in this work. Some time ago, it was suggested by Cleland that the “low-barrier hydrogen bond” hypothesis is operative in the catalytic mechanism of serine proteases, and requires the presence of short hydrogen bonds around 2.4 Å long in the active site, with the H atom centered between the catalytic heteroatoms. The conclusions drawn from this work do not exclude the validity of the “low-barrier hydrogen bond” hypothesis at all, but they merely do not support it in this particular case, with this particular class of enzymes.

  20. Hydrogen-Bonding Surfaces for Ice Mitigation

    Science.gov (United States)

    Smith, Joseph G., Jr.; Wohl, Christopher J.; Kreeger, Richard E.; Hadley, Kevin R.; McDougall, Nicholas

    2014-01-01

    Ice formation on aircraft, either on the ground or in-flight, is a major safety issue. While ground icing events occur predominantly during the winter months, in-flight icing can happen anytime during the year. The latter is more problematic since it could result in increased drag and loss of lift. Under a Phase I ARMD NARI Seedling Activity, coated aluminum surfaces possessing hydrogen-bonding groups were under investigation for mitigating ice formation. Hydroxyl and methyl terminated dimethylethoxysilanes were prepared via known chemistries and characterized by spectroscopic methods. These materials were subsequently used to coat aluminum surfaces. Surface compositions were based on pure hydroxyl and methyl terminated species as well as mixtures of the two. Coated surfaces were characterized by contact angle goniometry. Receding water contact angle data suggested several potential surfaces that may exhibit reduced ice adhesion. Qualitative icing experiments performed under representative environmental temperatures using supercooled distilled water delivered via spray coating were inconclusive. Molecular modeling studies suggested that chain mobility affected the interface between ice and the surface more than terminal group chemical composition. Chain mobility resulted from the creation of "pockets" of increased free volume for longer chains to occupy.

  1. CEBAF Upgrade Bunch Length Measurements

    Energy Technology Data Exchange (ETDEWEB)

    Ahmad, Mahmoud [Old Dominion Univ., Norfolk, VA (United States)

    2016-05-01

    Many accelerators use short electron bunches and measuring the bunch length is important for efficient operations. CEBAF needs a suitable bunch length because bunches that are too long will result in beam interruption to the halls due to excessive energy spread and beam loss. In this work, bunch length is measured by invasive and non-invasive techniques at different beam energies. Two new measurement techniques have been commissioned; a harmonic cavity showed good results compared to expectations from simulation, and a real time interferometer is commissioned and first checkouts were performed. Three other techniques were used for measurements and comparison purposes without modifying the old procedures. Two of them can be used when the beam is not compressed longitudinally while the other one, the synchrotron light monitor, can be used with compressed or uncompressed beam.

  2. Continuously variable focal length lens

    Science.gov (United States)

    Adams, Bernhard W; Chollet, Matthieu C

    2013-12-17

    A material preferably in crystal form having a low atomic number such as beryllium (Z=4) provides for the focusing of x-rays in a continuously variable manner. The material is provided with plural spaced curvilinear, optically matched slots and/or recesses through which an x-ray beam is directed. The focal length of the material may be decreased or increased by increasing or decreasing, respectively, the number of slots (or recesses) through which the x-ray beam is directed, while fine tuning of the focal length is accomplished by rotation of the material so as to change the path length of the x-ray beam through the aligned cylindrical slows. X-ray analysis of a fixed point in a solid material may be performed by scanning the energy of the x-ray beam while rotating the material to maintain the beam's focal point at a fixed point in the specimen undergoing analysis.

  3. Plateau iris in Japanese patients with primary angle closure and primary angle closure glaucoma.

    Science.gov (United States)

    Mizoguchi, Takanori; Ozaki, Mineo; Wakiyama, Harumi; Ogino, Nobuchika

    2015-01-01

    To determine the prevalence of plateau iris in Japanese patients with primary angle closure (PAC) and primary angle closure glaucoma (PACG) and analyze the biometric parameters in patients with plateau iris using ultrasound biomicroscopy (UBM). In this cross-sectional observational study, subjects aged >50 years with PAC and PACG who had previously undergone a patent laser peripheral iridotomy underwent UBM in one eye. UBM images were qualitatively analyzed using standardized criteria. Plateau iris in a quadrant was defined by anteriorly directed ciliary body, absent ciliary sulcus, steep iris root from its point of insertion followed by a downward angulation, flat iris plane, and irido-angle contact. At least two quadrants had to fulfill these UBM criteria for an eye to be classified as having plateau iris. A-scan biometry was used to measure anterior segment parameters. Ninety-one subjects with PAC (58 subjects) or PACG (33 subjects) and 68 normal controls were recruited. The mean (standard deviation) ages of PAC and PACG patients and normal controls were 73.5 (6.2) and 72.6 (7.3), respectively. Based on UBM criteria, plateau iris was found in 16 eyes (17.6%) of 91 eyes. In these 16 eyes, quadrant-wise analysis showed ten eyes (62.5%) had plateau iris in two quadrants; four eyes (25%) had plateau iris in three quadrants; and two eyes (12.5%) had plateau iris in four quadrants. Anterior chamber depth, lens thickness, axial length, lens position, and relative lens position were not statistically significant between the group having plateau iris and that not having plateau iris, respectively. Approximately 20% of Japanese subjects with PAC and PACG with a patent laser peripheral iridotomy were found to have plateau iris on UBM. No morphological difference was noted in the anterior segment of the eye between those with or without plateau iris.

  4. Experimental Assessment on the Flexural Bonding Performance of Concrete Beam with GFRP Reinforcing Bar under Repeated Loading

    Directory of Open Access Journals (Sweden)

    Minkwan Ju

    2015-01-01

    Full Text Available This study intends to investigate the flexural bond performance of glass fiber-reinforced polymer (GFRP reinforcing bar under repeated loading. The flexural bond tests reinforced with GFRP reinforcing bars were carried out according to the BS EN 12269-1 (2000 specification. The bond test consisted of three loading schemes: static, monotonic, and variable-amplitude loading to simulate ambient loading conditions. The empirical bond length based on the static test was 225 mm, whereas it was 317 mm according to ACI 440 1R-03. Each bond stress on the rib is released and bonding force is enhanced as the bond length is increased. Appropriate level of bond length may be recommended with this energy-based analysis. For the monotonic loading test, the bond strengths at pullout failure after 2,000,000 cycles were 10.4 MPa and 6.5 MPa, respectively: 63–70% of the values from the static loading test. The variable loading test indicated that the linear cumulative damage theory on GFRP bonding may not be appropriate for estimating the fatigue limit when subjected to variable-amplitude loading.

  5. Overview of bunch length measurements

    International Nuclear Information System (INIS)

    Lumpkin, A. H.

    1999-01-01

    An overview of particle and photon beam bunch length measurements is presented in the context of free-electron laser (FEL) challenges. Particle-beam peak current is a critical factor in obtaining adequate FEL gain for both oscillators and self-amplified spontaneous emission (SASE) devices. Since measurement of charge is a standard measurement, the bunch length becomes the key issue for ultrashort bunches. Both time-domain and frequency-domain techniques are presented in the context of using electromagnetic radiation over eight orders of magnitude in wavelength. In addition, the measurement of microbunching in a micropulse is addressed

  6. Breaking Rules – Making Bonds

    Indian Academy of Sciences (India)

    IAS Admin

    RESONANCE | January 2016. GENERAL | ARTICLE. Breaking Rules – Making Bonds. A G Samuelson. Boron-containing molecules discovered recently have new types of dative bonds between carbenes and borylenes. At the same time, they show that traditional thumb rules regarding acids and bases are no longer valid.

  7. Why are Hydrogen Bonds Directional?

    Indian Academy of Sciences (India)

    Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore,. Karnataka 560 012, India e-mail: ... Lewis succeeded in explaining the 'chemical bonds' that held the neutral molecules together. The covalent bonding has dominated chemistry so much over the last century and most chemists appear ...

  8. O hydrogen bonds in alkaloids

    Indian Academy of Sciences (India)

    An overview of general classification scheme, medicinal importance and crystal structure analysis with emphasis on the role of hydrogen bonding in some alkaloids is presented in this paper. The article is based on a general kind of survey while crystallographic analysis and role of hydrogen bonding are limited to only ...

  9. Distance criterion for hydrogen bond

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. Distance criterion for hydrogen bond. In a D-H ...A contact, the D...A distance must be less than the sum of van der Waals Radii of the D and A atoms, for it to be a hydrogen bond.

  10. SOCIAL BONDING: REGULATION BY NEUROPEPTIDES

    Directory of Open Access Journals (Sweden)

    Claudia eLieberwirth

    2014-06-01

    Full Text Available Affiliative social relationships (e.g., among spouses, family members, and friends play an essential role in human society. These relationships affect psychological, physiological, and behavioral functions. As positive and enduring bonds are critical for the overall well-being of humans, it is not surprising that considerable effort has been made to study the neurobiological mechanisms that underlie social bonding behaviors. The present review details the involvement of the nonapeptides, oxytocin (OT and arginine vasopressin (AVP, in the regulation of social bonding in mammals including humans. In particular, we will discuss the role of OT and AVP in the formation of social bonds between partners of a mating pair as well as between parents and their offspring. Furthermore, the role of OT and AVP in the formation of interpersonal bonding involving trust is also discussed.

  11. Ceramic bond durability and degradation mechanism of commercial gamma-methacryloxypropyl trimethoxysilane-based ceramic primers.

    Science.gov (United States)

    Aida, Masahiro; Tabei, Naoko; Kimoto, Suguru; Tanimura, Hideki; Takahashi, Haruyoshi; Yaguchi, Takehiro; Nishiyama, Norihiro

    2012-08-01

    To investigate the bond durability and degradation mechanism of various commercial ceramic primers that are based on gamma-methacryloxypropyl trimethoxysilane (gamma-MPTS) and contain various organic additives. The null hypotheses tested were that (1) the type of ceramic primer had no effect on the bond strength after thermocycling and (2) the type of ceramic primer had no effect on the water contact angle after rinsing with THF. The adherent was a silica-based ceramic block used for computer-aided design/computer-aided manufacturing (CAD-CAM). Four commercial ceramic primers, Clearfil Mega Bond Porcelain Bonding kit (CM), Tokuso ceramic primer (TC), GC ceramic primer (CP), and Porcelain Liner M (PL), were compared with a simplified experimental ceramic primer (EP) that comprised gamma-MPTS and an inorganic acid (hydrochloric acid) but no other organic additives. The specimens for the adhesion test were prepared after a dual-curing type resin cement (Link Max) had adhered to the ceramic surfaces treated with each ceramic primer. The bonded specimens were then stored in water at 37 degrees C for 1 day. Then, the bonded specimens were thermocycled between 5 degrees C and 55 degrees C in water baths for 5000 or 10,000 cycles. The dwell time in each water bath and the transfer time were 60 and 7 seconds, respectively. The shear bond strength of resin to the ceramic surface was measured under a crosshead speed of 1.0 mm/minute by a conventional testing machine. Thereafter, the fracture mode for each specimen was determined. In addition, the water contact angle on the treated ceramic surfaces was measured before and after THF using a cotton pellet. As a control, the contact angle on the ground ceramic surface was measured without any ceramic primer. For all samples, thermocycling led to an increase in the frequency of interfacial failure, reflecting reduced mean bond strength of the resin to the treated ceramic surfaces. However, the bond degradation behavior differed

  12. Beam test measurements on GaAs pixel detectors at various angles of incidence

    Energy Technology Data Exchange (ETDEWEB)

    Braunschweig, W.; Breibach, J.; Graessel, D.; Koenig, St.; Kubicki, Th.; Luebelsmeyer, K.; Rente, C.; Roeper, Ch.; Siedling, R.; Syben, O.; Tenbusch, F.; Toporowski, M.; Xiao, W.J

    1999-08-01

    A GaAs pixel detector constructed in Aachen has been tested in a 4 GeV electron beam at DESY. The experimental setup allowed tilting the detector with respect to the beam line with angles of incidence from 0 deg. to 45 deg. . The sensor-array consisted of 8 x 16 pixels with a size of 125 x 125{mu}m{sup 2} each. The detector was made of a 250{mu}m thick Freiberger SI-GaAs wafer. An improved contact was formed on the backside, allowing safe operation of the detector in the soft breakdown regime. A double metal technique allowed bonding the single pixels linearly to the readout-chip. Using the the fast PreMux128 preamplifier multiplexer chip ({tau}{sub p} = 40ns) a signal to noise ratio of 29 was obtained for a beam angle of incidence of 0 deg. increasing up to 38 for 45 deg. The spatial resolution obtained with an angle of incidence of 45 deg. was (9.0 {+-} 6.0){mu}m while the resolution of the untilted detector is equal to the digital one (36.1{mu}m). For these testbeam-measurements the detector was connected to the electronics via wire-bonds. For future experiments bump-bonding connections are required. The results of a process for the formation of bump-bond connections on GaAs pixeldetectors are shown.

  13. Small angle neutron scattering study of disordered and crystalline iron nanoparticle assemblies

    International Nuclear Information System (INIS)

    Farrell, D.F.; Ijiri, Y.; Kelly, C.V.; Borchers, J.A.; Rhyne, J.J.; Ding, Y.; Majetich, S.A.

    2006-01-01

    Monodisperse surfactant-coated iron nanoparticles are used to form both disordered nanoparticle assemblies and ordered face-centered cubic nanoparticle crystals. The structural order is probed by small angle X-ray scattering, and the magnetic scattering is studied using small angle neutron scattering. The magnetic scattering corresponding to different length scales is interpreted in terms of collective correlations among the particles within the assemblies

  14. Cyclic codes of length 2

    Indian Academy of Sciences (India)

    Springer Verlag Heidelberg #4 2048 1996 Dec 15 10:16:45

    [X]/〈X2m. − 1〉 are given. Cyclic codes of length 2m over the finite field Fq, of odd characteristic, are defined in terms of their generator polynomials. The exact minimum distance and the dimension of the codes are obtained. Keywords.

  15. Diet, nutrition and telomere length.

    Science.gov (United States)

    Paul, Ligi

    2011-10-01

    The ends of human chromosomes are protected by DNA-protein complexes termed telomeres, which prevent the chromosomes from fusing with each other and from being recognized as a double-strand break by DNA repair proteins. Due to the incomplete replication of linear chromosomes by DNA polymerase, telomeric DNA shortens with repeated cell divisions until the telomeres reach a critical length, at which point the cells enter senescence. Telomere length is an indicator of biological aging, and dysfunction of telomeres is linked to age-related pathologies like cardiovascular disease, Parkinson disease, Alzheimer disease and cancer. Telomere length has been shown to be positively associated with nutritional status in human and animal studies. Various nutrients influence telomere length potentially through mechanisms that reflect their role in cellular functions including inflammation, oxidative stress, DNA integrity, DNA methylation and activity of telomerase, the enzyme that adds the telomeric repeats to the ends of the newly synthesized DNA. Copyright © 2011 Elsevier Inc. All rights reserved.

  16. Fractional baud-length coding

    Directory of Open Access Journals (Sweden)

    J. Vierinen

    2011-06-01

    Full Text Available We present a novel approach for modulating radar transmissions in order to improve target range and Doppler estimation accuracy. This is achieved by using non-uniform baud lengths. With this method it is possible to increase sub-baud range-resolution of phase coded radar measurements while maintaining a narrow transmission bandwidth. We first derive target backscatter amplitude estimation error covariance matrix for arbitrary targets when estimating backscatter in amplitude domain. We define target optimality and discuss different search strategies that can be used to find well performing transmission envelopes. We give several simulated examples of the method showing that fractional baud-length coding results in smaller estimation errors than conventional uniform baud length transmission codes when estimating the target backscatter amplitude at sub-baud range resolution. We also demonstrate the method in practice by analyzing the range resolved power of a low-altitude meteor trail echo that was measured using a fractional baud-length experiment with the EISCAT UHF system.

  17. Femur length and biparietal diameter

    African Journals Online (AJOL)

    2014-12-02

    Dec 2, 2014 ... Shipp TD, Bromley B, Mascola M, Benacerraf B. Variation in fetal femur length with respect to maternal race. J Ultrasound Med 2001;20:141‑4. 25. Deter RL, Harrist RB, Birnholz JC, Hadlock FP. Quantitative Obstetrical. Ultrasonography. New York: Wiley; 1986. 26. Yeh MN, Bracero L, Reilly KB, Murtha L, ...

  18. Dentin-bonding agents

    Directory of Open Access Journals (Sweden)

    João Carlos Gomes

    2008-01-01

    Full Text Available New dental restorative materials have been developed to meet not only the functional demands, but esthetics as well, and in the last few years an enormous range of new materials has appeared for use in dentistry. Among them, several adhesive systems, and different operative techniques for each group materials. Therefore, is indispensable for the professional to know about the properties, characteristics, and association of these materials with the dental structures, in order to select and use them correctly. Should conventional self-etching adhesive systems be used? This question encouraged this literature review to be conducted, with the aim of comparing the conventional adhesive systems with the self-etching systems and to look for scientific data that would help professionals to choose which adhesive system to use. When compared to conventional systems, it was noted that the self-etching systems show less sensitivity to technique, especially as regards errors the operator could commit. The self-etching systems, particularly the 2-step type, have shown equivalent values of bond strength, marginal microleakage and performance, therefore, will be an option for direct composite resin restorations in posterior teeth.

  19. Small angle scattering and polymers

    Energy Technology Data Exchange (ETDEWEB)

    Cotton, J.P. [Laboratoire Leon Brillouin (LLB) - Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France)

    1996-12-31

    The determination of polymer structure is a problem of interest for both statistical physics and industrial applications. The average polymer structure is defined. Then, it is shown why small angle scattering, associated with isotopic substitution, is very well suited to the measurement of the chain conformation. The corresponding example is the old, but pedagogic, measurement of the chain form factor in the polymer melt. The powerful contrast variation method is illustrated by a recent determination of the concentration profile of a polymer interface. (author) 12 figs., 48 refs.

  20. Fragility and cooperativity concepts in hydrogen-bonded organic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Delpouve, N., E-mail: delpouve.nicolas@gmail.com [AMME-LECAP EA 4528 International Laboratory, University of Rouen, Avenue de l' Universite BP 12, 76801 Saint Etienne du Rouvray (France); Vuillequez, A.; Saiter, A.; Youssef, B.; Saiter, J.M. [AMME-LECAP EA 4528 International Laboratory, University of Rouen, Avenue de l' Universite BP 12, 76801 Saint Etienne du Rouvray (France)

    2012-09-01

    Molecular dynamics at the glass transition of three lactose/oil glassy systems have been investigated according to the cooperativity and fragility approaches. From Donth's approach, the cooperativity length is estimated by modulated temperature calorimetric measurements. Results reveal that modification of the disaccharide by oil leads to increase the disorder degree in the lactose, the size of the cooperative domains and the fragility index. These particular hydrogen-bonded organic glasses follow the general tendency observed on organic and inorganic polymers: the higher the cooperativity length, the higher the value of the fragility index at T{sub g}.

  1. Fragility and cooperativity concepts in hydrogen-bonded organic glasses

    International Nuclear Information System (INIS)

    Delpouve, N.; Vuillequez, A.; Saiter, A.; Youssef, B.; Saiter, J.M.

    2012-01-01

    Molecular dynamics at the glass transition of three lactose/oil glassy systems have been investigated according to the cooperativity and fragility approaches. From Donth's approach, the cooperativity length is estimated by modulated temperature calorimetric measurements. Results reveal that modification of the disaccharide by oil leads to increase the disorder degree in the lactose, the size of the cooperative domains and the fragility index. These particular hydrogen-bonded organic glasses follow the general tendency observed on organic and inorganic polymers: the higher the cooperativity length, the higher the value of the fragility index at T g .

  2. Spectroscopic characterization of hydrogen-bonded proton transfer complex between 4-aminopyridine with 2,6-dichloro-4-nitrophenol in different solvents and solid state.

    Science.gov (United States)

    Al-Ahmary, Khairia M; Al-Solmy, Eman A; Habeeb, Moustafa M

    2014-05-21

    Proton transfer reaction between the proton donor 2,6-dichloro-4-nitrophenol (DCNP) with the proton acceptor 4-aminopyridine (4APy) has been investigated spectrophotometrically in different solvents included the aprotic solvent acetonitrile (MeCN), the protic one methanol (MeOH) and a mixture consists of 50% acetonitrile+50% dichloroethane (ANDC). The proton transfer complex is produced instantaneously with deep yellow color and absorption maxima in the range 395-425nm. The composition of the complex was characterized spectrophotometrically to be 1:1 in all solvent proving that the solvent has no effect on the complex stoichiometry. The proton transfer formation constant has been estimated by using Benesi-Hildebrand equation where the highest value was recorded in the mixture ANDC. This proofs the high stability of the complex in less polar solvent as a result of the high stability of the complex ground state. The solid complex has been synthesized and characterized by elemental analysis to be 1:2 [(proton donor) (proton acceptor)2]. The obtained solid complex was analyzed by infrared spectroscopy where two broad band's at 3436 and 2500cm(-1) characterized for asymmetric NHN(+) hydrogen bond were identified. Molecular modeling utilizing GAMESS computations as a package of ChemBio3D Ultra12 program was carried out where asymmetric NHN(+) was explored with NN bond distance 2.77Å. The computations showed a difference in molecular geometry of the complex compared with reactants especially bond lengths, bond angles and distances of close contact. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. Fused silica GRISMs manufactured by hydrophilic direct bonding at moderate heating

    Science.gov (United States)

    Kalkowski, G.; Grabowski, K.; Harnisch, G.; Flügel-Paul, T.; Zeitner, U.; Risse, S.

    2017-12-01

    For high-resolution spectroscopy in space, GRISM elements—obtained by patterning gratings onto a prism surface—find increasing applications. We report on GRISM manufacturing by joining the individual functional elements—prisms and gratings—to suitable components by the technology of hydrophilic direct bonding. Fused silica was used as a substrate material and binary gratings were fabricated by standard e-beam lithography and dry etching. Alignment of the grating dispersion direction to the prism angle was realized by passive adjustment on dedicated bonding gear matched to the substrate geometry. Materials adapted bonds of high transmission, stiffness, and strength were obtained after heat treatment at temperatures of about 200 °C in vacuum. Examples for bonding uncoated as well as coated grating surfaces are given. The results illustrate the great potential of hydrophilic glass direct bonding for manufacturing transmission optics to be used in space or other heavy duty applications.

  4. Occurrence of protein disulfide bonds in different domains of life: a comparison of proteins from the Protein Data Bank.

    Science.gov (United States)

    Bošnjak, I; Bojović, V; Šegvić-Bubić, T; Bielen, A

    2014-03-01

    Disulfide bonds (SS bonds) are important post-translational modifications of proteins. They stabilize a three-dimensional (3D) structure (structural SS bonds) and also have the catalytic or regulatory functions (redox-active SS bonds). Although SS bonds are present in all groups of organisms, no comparative analyses of their frequency in proteins from different domains of life have been made to date. Using the Protein Data Bank, the number and subcellular locations of SS bonds in Archaea, Bacteria and Eukarya have been compared. Approximately three times higher frequency of proteins with SS bonds in eukaryotic secretory organelles (e.g. endoplasmic reticulum) than in bacterial periplasmic/secretory pathways was calculated. Protein length also affects the SS bond frequency: the average number of SS bonds is positively correlated with the length for longer proteins (>200 amino acids), while for the shorter and less stable proteins (proteins (250-350 amino acids) indicated a high number of SS bonds only in Archaea which could be explained by the need for additional protein stabilization in hyperthermophiles. The results emphasize higher capacity for the SS bond formation and isomerization in Eukarya when compared with Archaea and Bacteria.

  5. A Study of Bond of Structural Timber and Carbon Fiber Reinforced Polymer Plate

    Directory of Open Access Journals (Sweden)

    Yongtaeg LEE

    2015-11-01

    Full Text Available The increase of well-being culture of problem related to environmental depletion of resource is not the growing interest in timber the natural material of construction markets. Also, the perception for historic preservation has been increased in respond to heightened interest. However, it is fairly difficult for architectural properties to maintain their durability because it was made by timber construction. Preventing traditional structure from damage and structural performance reduction is paramount in maintenance problem. A number of studies of reinforced method have been conducted in order to solve such a problem. In this paper, external bonded reinforcement and near-surface mounted was used as a way to reinforce timber structure’s durability. Bond strength for specimens with different bond length was investigated. As a result showed, maximum bond strength in bond length 300 mm from all method, was found to be not increased of bond strength over the certain bond length.DOI: http://dx.doi.org/10.5755/j01.ms.21.4.9702

  6. Incident angle dependence of reactions between graphene and hydrogen atom by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Saito, Seiki; Nakamura, Hiroaki; Ito, Atsushi

    2010-01-01

    Incident angle dependence of reactions between graphene and hydrogen atoms are obtained qualitatively by classical molecular dynamics simulation under the NVE condition with modified Brenner reactive empirical bond order (REBO) potential. Chemical reaction depends on two parameters, i.e., polar angle θ and azimuthal angle φ of the incident hydrogen. From the simulation results, it is found that the reaction rates strongly depend on polar angle θ. Reflection rate becomes larger with increasing θ, and the θ dependence of adsorption rate is also found. The θ dependence is caused by three dimensional structure of the small potential barrier which covers adsorption sites. φ dependence of penetration rate is also found for large θ. (author)

  7. A computational approach to calculate personalized pennation angle based on MRI: effect on motion analysis.

    Science.gov (United States)

    Chincisan, Andra; Tecante, Karelia; Becker, Matthias; Magnenat-Thalmann, Nadia; Hurschler, Christof; Choi, Hon Fai

    2016-05-01

    Muscles are the primary component responsible for the locomotion and change of posture of the human body. The physiologic basis of muscle force production and movement is determined by the muscle architecture (maximum muscle force, [Formula: see text], optimal muscle fiber length, [Formula: see text], tendon slack length, [Formula: see text], and pennation angle at optimal muscle fiber length, [Formula: see text]). The pennation angle is related to the maximum force production and to the range of motion. The aim of this study was to investigate a computational approach to calculate subject-specific pennation angle from magnetic resonance images (MRI)-based 3D anatomical model and to determine the impact of this approach on the motion analysis with personalized musculoskeletal models. A 3D method that calculates the pennation angle using MRI was developed. The fiber orientations were automatically computed, while the muscle line of action was determined using approaches based on anatomical landmarks and on centroids of image segmentation. Three healthy male volunteers were recruited for MRI scanning and motion capture acquisition. This work evaluates the effect of subject-specific pennation angle as musculoskeletal parameter in the lower limb, focusing on the quadriceps group. A comparison was made for assessing the contribution of personalized models on motion analysis. Gait and deep squat were analyzed using neuromuscular simulations (OpenSim). The results showed variation of the pennation angle between the generic and subject-specific models, demonstrating important interindividual differences, especially for the vastus intermedius and vastus medialis muscles. The pennation angle variation between personalized and generic musculoskeletal models generated significant variation in muscle moments and forces during dynamic motion analysis. A MRI-based approach to define subject-specific pennation angle was proposed and evaluated in motion analysis models. The

  8. Determination Method of Bridge Rotation Angle Response Using MEMS IMU.

    Science.gov (United States)

    Sekiya, Hidehiko; Kinomoto, Takeshi; Miki, Chitoshi

    2016-11-09

    To implement steel bridge maintenance, especially that related to fatigue damage, it is important to monitor bridge deformations under traffic conditions. Bridges deform and rotate differently under traffic load conditions because their structures differ in terms of length and flexibility. Such monitoring enables the identification of the cause of stress concentrations that cause fatigue damage and the proposal of appropriate countermeasures. However, although bridge deformation monitoring requires observations of bridge angle response as well as the bridge displacement response, measuring the rotation angle response of a bridge subject to traffic loads is difficult. Theoretically, the rotation angle response can be calculated by integrating the angular velocity, but for field measurements of actual in-service bridges, estimating the necessary boundary conditions would be difficult due to traffic-induced vibration. To solve the problem, this paper proposes a method for determining the rotation angle response of an in-service bridge from its angular velocity, as measured by a inertial measurement unit (IMU). To verify our proposed method, field measurements were conducted using nine micro-electrical mechanical systems (MEMS) IMUs and two contact displacement gauges. The results showed that our proposed method provided high accuracy when compared to the reference responses calculated by the contact displacement gauges.

  9. Plateau iris in Japanese patients with primary angle closure and primary angle closure glaucoma

    Directory of Open Access Journals (Sweden)

    Mizoguchi T

    2015-06-01

    Full Text Available Takanori Mizoguchi,1 Mineo Ozaki,2,3 Harumi Wakiyama,1,4 Nobuchika Ogino1,51Mizoguchi Eye Clinic, Nagasaki, Japan; 2Ozaki Eye Clinic Miyazaki, Japan; 3Department of Ophthalmology, Faculty of Medicine, University of Miyazaki, Miyazaki, Japan; 4The Japanese Red Cross Nagasaki Genbaku Hospital, Nagasaki, Japan; 5Nishigaki Eye Clinic, Nagoya, JapanPurpose: To determine the prevalence of plateau iris in Japanese patients with primary angle closure (PAC and primary angle closure glaucoma (PACG and analyze the biometric parameters in patients with plateau iris using ultrasound biomicroscopy (UBM.Methods: In this cross-sectional observational study, subjects aged >50 years with PAC and PACG who had previously undergone a patent laser peripheral iridotomy underwent UBM in one eye. UBM images were qualitatively analyzed using standardized criteria. Plateau iris in a quadrant was defined by anteriorly directed ciliary body, absent ciliary sulcus, steep iris root from its point of insertion followed by a downward angulation, flat iris plane, and irido-angle contact. At least two quadrants had to fulfill these UBM criteria for an eye to be classified as having plateau iris. A-scan biometry was used to measure anterior segment parameters.Results: Ninety-one subjects with PAC (58 subjects or PACG (33 subjects and 68 normal controls were recruited. The mean (standard deviation ages of PAC and PACG patients and normal controls were 73.5 (6.2 and 72.6 (7.3, respectively. Based on UBM criteria, plateau iris was found in 16 eyes (17.6% of 91 eyes. In these 16 eyes, quadrant-wise analysis showed ten eyes (62.5% had plateau iris in two quadrants; four eyes (25% had plateau iris in three quadrants; and two eyes (12.5% had plateau iris in four quadrants. Anterior chamber depth, lens thickness, axial length, lens position, and relative lens position were not statistically significant between the group having plateau iris and that not having plateau iris

  10. Contact Angle Measurement in Lattice Boltzmann Method

    OpenAIRE

    Wen, Binghai; Huang, Bingfang; Qin, Zhangrong; Wang, Chunlei; Zhang, Chaoying

    2017-01-01

    Contact angle is an essential characteristic in wetting, capillarity and moving contact line; however, although contact angle phenomena are effectively simulated, an accurate and real-time measurement for contact angle has not been well studied in computational fluid dynamics, especially in dynamic environments. Here, we design a geometry-based mesoscopic scheme to onthesport measure the contact angle in the lattice Boltzmann method. The computational results without gravity effect are in exc...

  11. Parenting stress and parental bonding.

    Science.gov (United States)

    Willinger, Ulrike; Diendorfer-Radner, Gabriela; Willnauer, Ruth; Jörgl, Gudrun; Hager, Veronika

    2005-01-01

    Attachment experiences are thought to be important because of their implications for later development. The authors' aim with the questionnaire-based study was to investigate the differences between recalled parental bonding regarding 4 types of maternal and paternal bonding with respect to experienced parenting stress caused by child characteristics, parent attributes, and life events under the consideration of the child's gender and age. The authors gathered parental bonding behavior data with the German version of the Parental Bonding Instrument (PBI). The authors assessed parenting stress with their German version of the "Parenting Stress Index (PSI)." They found significant differences among 120 mothers grouped in the 4 maternal and the 4 paternal bonding types regarding parenting stress caused by child, maternal bonding: F(5, 113) = 4.13, p = .002, paternal bonding: F(5, 111) = 8.50, p mothers who themselves recalled the "optimal parental bonding type" with respect to the child and parental domain. The authors did not find any significant differences between the 4 maternal, F(5, 113) = 1.25, p = .29, and the 4 paternal, F(5, 111) = 1.87, p = .106, bonding types with respect to the life stress. According to the authors' findings, the representation of attachment relationships seems to have a special impact on the adult's capacity to cope with challenges and stress, either directly or indirectly as an internal working model of attachment. For the clinical practice, these findings seem to recommend the combination of both the PSI and PBI regarding the diagnostic of stressful mother-child system to plan an optimal intervention program.

  12. 30 CFR 56.19037 - Fleet angles.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Fleet angles. 56.19037 Section 56.19037 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR METAL AND NONMETAL MINE SAFETY AND... Sheaves § 56.19037 Fleet angles. Fleet angles on hoists installed after November 15, 1979, shall not be...

  13. 30 CFR 57.19037 - Fleet angles.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Fleet angles. 57.19037 Section 57.19037 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR METAL AND NONMETAL MINE SAFETY AND... Sheaves § 57.19037 Fleet angles. Fleet angles on hoists installed after November 15, 1979, shall not be...

  14. Lateral angle and cranial base sexual dimorphism

    DEFF Research Database (Denmark)

    Duquesnel Mana, Mathilde; Adalian, Pascal; Lynnerup, Niels

    2016-01-01

    , to examine sexual dimorphism in the relationship between the lateral angle and cranial base shape. The lateral angle method was tested using a forensic sample of 102 CT scans of the head with known sex. We measured the angle using two methods: measurements directly on the CT slide, the method usually applied...

  15. Small-angle scattering, topography and radiography

    International Nuclear Information System (INIS)

    Schelten, J.

    1978-01-01

    A table is given showing scattering and imaging methods for X-rays and neutrons, followed, by a discussion of such topics as 1. Radiography 2. Topography 3. Small-angle scattering 3.1. The differential cross section 3.2. Comparison of X-ray and neutron small-angle scattering 3.3. Examples of small-angle scattering. (orig.) [de

  16. Modelling small-angle scattering data from complex protein-lipid systems

    DEFF Research Database (Denmark)

    Kynde, Søren Andreas Røssell

    as carriers of membrane proteins. Together they form monodisperse soluble aggregates of about 10 nm in size. Chapter 2 introduces the method of small-angle scattering. Small-angle X-ray and neutron scattering are well suited for studying particles in solution on length scales from 1 to 100 nm. This makes...... describes a protein system that has successfully been measured with small-angle scattering methods and subsequently analysed using the hybrid approach. Paper I governs the transmembrane protein bacteriorhodopsin embedded into a phospholipid nanodisc. The modelling is based on a crystal structure...

  17. Scalable bonding of nanofibrous polytetrafluoroethylene (PTFE) membranes on microstructures

    Science.gov (United States)

    Mortazavi, Mehdi; Fazeli, Abdolreza; Moghaddam, Saeed

    2018-01-01

    Expanded polytetrafluoroethylene (ePTFE) nanofibrous membranes exhibit high porosity (80%-90%), high gas permeability, chemical inertness, and superhydrophobicity, which makes them a suitable choice in many demanding fields including industrial filtration, medical implants, bio-/nano- sensors/actuators and microanalysis (i.e. lab-on-a-chip). However, one of the major challenges that inhibit implementation of such membranes is their inability to bond to other materials due to their intrinsic low surface energy and chemical inertness. Prior attempts to improve adhesion of ePTFE membranes to other surfaces involved surface chemical treatments which have not been successful due to degradation of the mechanical integrity and the breakthrough pressure of the membrane. Here, we report a simple and scalable method of bonding ePTFE membranes to different surfaces via the introduction of an intermediate adhesive layer. While a variety of adhesives can be used with this technique, the highest bonding performance is obtained for adhesives that have moderate contact angles with the substrate and low contact angles with the membrane. A thin layer of an adhesive can be uniformly applied onto micro-patterned substrates with feature sizes down to 5 µm using a roll-coating process. Membrane-based microchannel and micropillar devices with burst pressures of up to 200 kPa have been successfully fabricated and tested. A thin layer of the membrane remains attached to the substrate after debonding, suggesting that mechanical interlocking through nanofiber engagement is the main mechanism of adhesion.

  18. Phase-angle jump during voltage dips in wind power installations

    Energy Technology Data Exchange (ETDEWEB)

    Gomez-Lazaro, E.; Canas, M.; Pujante, A.J. [Universidad de Castilla-La Mancha, Albacete (Spain). Renewable Energy Research Inst. and Dept. of Electrical, Electronic and Control Engineering; Fuentes, J.A.; Molina-Garcia, A. [Universidad Politecnica de Cartagena (Spain). Dept. of Electrical Engineering

    2008-07-01

    A voltage dip is a disturbance in the power system that consists in a sudden reduction of voltage level and a recovery in a short period of time, the magnitude and angle of the voltage phasors can be affected by this disturbance. The variation between the pre-fault voltage phasor angle and dip voltage phasor angle is called phase-angle jump. In this paper, it is carried out a study of the characteristics of real voltage dips. The study highlights the phase-angle jumps that appear on voltage dips, analyzing the influence of the voltage dip type, depth or length. Voltage dips have been acquired with power quality analyzers with a 10 MHz sample rate in a Spanish wind farm for 18 months. (orig.)

  19. Direct Bonded Pontic (Laporan Kasus

    Directory of Open Access Journals (Sweden)

    Suhandi Sidjaja

    2015-10-01

    Full Text Available Advanced science and technology in dentistry enable dental practitioners to modified she bonding techniques in tooth replacement. A pontic made of composite resin bonded to etched enamel of the adjacent teeth can be used in the replacement of one missing anterior tooth with a virgin or sowed adpicent tooth. The advantages of this technique include a one visit treatment, cow cost, good esthetics, less side effects and easy repair or rebounding. Clinical evaluation showed a high success rate therefore with a proper diagnosis and a perfect skill of the direct bonded technique this treatment can be used as an alternative restoration.

  20. The chemisorptive bond basic concepts

    CERN Document Server

    Clark, Alfred

    1974-01-01

    The Chemisorptive Bond: Basic Concepts describes the basic concepts of the chemisorptive bond on solid surfaces from the simple analogies with ordinary chemical bonds to the quantum-mechanical approaches.This book is composed of 10 chapters and begins with discussions of simple formulas for correlating measurable quantities in chemisorptions and catalysis. The succeeding chapters deal with theories based on quantum-mechanical principles that describe the mutual interactions of atoms of the solid and foreign atoms on the surface. The remaining chapters consider the possible arrangements

  1. Integration of European Bond Markets

    DEFF Research Database (Denmark)

    Christiansen, Charlotte

    2014-01-01

    I investigate the time variation in the integration of EU government bond markets. The integration is measured by the explanatory power of European factor portfolios for the individual bond markets for each year. The integration of the government bond markets is stronger for EMU than non-EMU memb......-EMU members and stronger for old than new EU members. For EMU countries, the integration is weaker the lower the credit rating is. During the recent crisis periods, the integration is weaker, particularly for EMU countries....

  2. Roll bonding of strained aluminium

    DEFF Research Database (Denmark)

    Staun, Jakob M.

    2003-01-01

    This report investigates roll bonding of pre-strained (å ~ 4) aluminium sheets to produce high strain material from high purity aluminium (99.996%) and commercial pure aluminium (99.6%). The degree of bonding is investigated by optical microscopy and ultrasonic scanning. Under the right...... of the cross rolled volume fraction is found. To further asses this effect, and the anisotropy, it is necessary to acquire knowledge about both texture and microstructure, e.g. by TEM. Roll bonding of pre-strained aluminium is found to be a possible alternative to ARB in the quest for ultra-fine grained...

  3. Length of a Hanging Cable

    Directory of Open Access Journals (Sweden)

    Eric Costello

    2011-01-01

    Full Text Available The shape of a cable hanging under its own weight and uniform horizontal tension between two power poles is a catenary. The catenary is a curve which has an equation defined by a hyperbolic cosine function and a scaling factor. The scaling factor for power cables hanging under their own weight is equal to the horizontal tension on the cable divided by the weight of the cable. Both of these values are unknown for this problem. Newton's method was used to approximate the scaling factor and the arc length function to determine the length of the cable. A script was written using the Python programming language in order to quickly perform several iterations of Newton's method to get a good approximation for the scaling factor.

  4. Keeping disease at arm's length

    DEFF Research Database (Denmark)

    Lassen, Aske Juul

    2015-01-01

    and physical activities at the activity centre. In this way, keeping disease at arm’s length is analysed as an ambiguous health strategy. The article shows the importance of looking into how active ageing is practised, as active ageing seems to work well in the everyday life of the older people by not giving......Many older people live with a range of chronic diseases. However, these diseases do not necessarily impede an active lifestyle. In this article the author analyses the relation between the active ageing discourse and the way older people at two Danish activity centres handle disease. How does...... active ageing change everyday life with chronic disease, and how do older people combine an active life with a range of chronic diseases? The participants in the study use activities to keep their diseases at arm’s length, and this distancing of disease at the same time enables them to engage in social...

  5. Widening of the femoral proximal diaphysis--metaphysis angle in fetuses with achondroplasia.

    Science.gov (United States)

    Khalil, A; Morales-Roselló, J; Morlando, M; Bhide, A; Papageorghiou, A; Thilaganathan, B

    2014-07-01

    It has recently been reported that fetuses with achondroplasia have a wider than expected femoral proximal diaphysis-metaphysis angle (femoral angle). The aim of this case-control study was to investigate this finding. Cases with confirmed achondroplasia (n = 6), small-for-gestational-age fetuses (n = 70) and a group of normal fetuses (n = 377) were included in this study. The ultrasound image of the femur was examined by two independent experienced observers blinded to the diagnosis, who measured the femoral angle. These values were converted into multiples of the expected median (MoM), after adjustment for gestational age and femur length. Prevalence of various prenatal ultrasound signs of achondroplasia was determined in affected fetuses. Intra- and interobserver agreement of measurement of femoral angle was assessed using 95% limits of agreement and kappa statistics. The femoral angle can be measured accurately by ultrasound, and increases with both increasing gestational age and increasing femur length. The femoral angle-MoM was significantly higher in fetuses with achondroplasia than in the control group (1.36 vs 1.00 MoM, P achondroplasia (83.3%), which was the most consistent finding other than shortening of the long bones. The femoral angle is wider in fetuses with achondroplasia. This new ultrasound sign appears promising as an additional discriminatory marker when clinicians are faced with a case of short long bones in the third trimester. Copyright © 2014 ISUOG. Published by John Wiley & Sons Ltd.

  6. Definition of a multicentral bond index

    International Nuclear Information System (INIS)

    Giambiagi, M.; Giambiagi, M.S. de; Mundim, K.C.

    1989-01-01

    The tensor character of the first-order density matrix leads to the definition of an MO multicentral bond index for closed-shell systems. It is here applied to three-center bonds. Satisfactory results are obtained for compounds involving 'secondary' bonds, strong and normal hydrogen bonds; the index for the peptide bond is found to be similar to that of strong hydrogen bonds. (author) [pt

  7. Finding the optimal lengths for three branches at a junction.

    Science.gov (United States)

    Woldenberg, M J; Horsfield, K

    1983-09-21

    This paper presents an exact analytical solution to the problem of locating the junction point between three branches so that the sum of the total costs of the branches is minimized. When the cost per unit length of each branch is known the angles between each pair of branches can be deduced following reasoning first introduced to biology by Murray. Assuming the outer ends of each branch are fixed, the location of the junction and the length of each branch are then deduced using plane geometry and trigonometry. The model has applications in determining the optimal cost of a branch or branches at a junction. Comparing the optimal to the actual cost of a junction is a new way to compare cost models for goodness of fit to actual junction geometry. It is an unambiguous measure and is superior to comparing observed and optimal angles between each daughter and the parent branch. We present data for 199 junctions in the pulmonary arteries of two human lungs. For the branches at each junction we calculated the best fitting value of x from the relationship that flow alpha (radius)x. We found that the value of x determined whether a junction was best fitted by a surface, volume, drag or power minimization model. While economy of explanation casts doubt that four models operate simultaneously, we found that optimality may still operate, since the angle to the major daughter is less than the angle to the minor daughter. Perhaps optimality combined with a space filling branching pattern governs the branching geometry of the pulmonary artery.

  8. The Small angle TIle Calorimeter project in DELPHI

    International Nuclear Information System (INIS)

    Alvsvaag, S.J.; Maeland, O.A.; Klovning, A.

    1995-01-01

    The new Small Angle TIle Calorimeter (STIC) covers the forward regions in DELPHI. The main motivation for its construction was to achieve a systematic error of 0.1% on the luminosity determination. This detector consists of a ''shashlik'' type calorimeter, equipped with two planes of silicon pad detectors placed respectively after 4 and 7.4 radiation lengths. A veto counter, composed of two scintillator planes, covers the front of the calorimeter to allow e-γ separation and to provide a neutral energy trigger.The physics motivations for this project, results from extensive testbeam measurements and the performance during the 1994 LEP run are reported here. (orig.)

  9. GALAXI: Gallium anode low-angle x-ray instrument

    Directory of Open Access Journals (Sweden)

    Emmanuel Kentzinger

    2016-03-01

    Full Text Available The high brilliance laboratory small angle X-ray scattering instrument GALAXI, which is operated by JCNS, Forschungszentrum Jülich, permits the investigation of chemical correlations in bulk materials or of structures deposited on a surface at nanometre and mesoscopic length scales. The instrument is capable to perform GISAXS experiments in reflection at grazing incidence as well as SAXS experiments in transmission geometry. The X-ray flux on sample is comparable or higher than the one obtained at a comparable beamline at a second generation synchrotron radiation source.

  10. Adhesives for orthodontic bracket bonding

    Directory of Open Access Journals (Sweden)

    Déborah Daniella Diniz Fonseca

    2010-04-01

    Full Text Available The advent of acid etching, introduced by Buonocore in 1955, brought the possibility of bonding between the bracket base and enamel, contributing to more esthetic and conservative orthodontics. This direct bracket bonding technique has brought benefits such as reduced cost and time in performing the treatment, as well as making it easier to perform oral hygiene. The aim of this study was to conduct a survey of published studies on orthodontic bracket bonding to dental enamel. It was verified that resin composites and glass ionomer are the most studied and researched materials for this purpose. Resin-modified glass ionomer, with its biocompatibility, capacity of releasing fluoride and no need for acid etching on the tooth structure, has become increasingly popular among dentists. However, due to the esthetic and mechanical properties of light polymerizable resin composite, it continues to be one of the adhesives of choice in the bracket bonding technique and its use is widely disseminated.

  11. Hydrogen bonding in tight environments

    DEFF Research Database (Denmark)

    Pirrotta, Alessandro; Solomon, Gemma C.; Franco, Ignacio

    2016-01-01

    The single-molecule force spectroscopy of a prototypical class of hydrogen-bonded complexes is computationally investigated. The complexes consist of derivatives of a barbituric acid and a Hamilton receptor that can form up to six simultaneous hydrogen bonds. The force-extension (F-L) isotherms...... of the host-guest complexes are simulated using classical molecular dynamics and the MM3 force field, for which a refined set of hydrogen bond parameters was developed from MP2 ab initio computations. The F-L curves exhibit peaks that signal conformational changes during elongation, the most prominent...... of which is in the 60-180 pN range and corresponds to the force required to break the hydrogen bonds. These peaks in the F-L curves are shown to be sensitive to relatively small changes in the chemical structure of the host molecule. Thermodynamic insights into the supramolecular assembly were obtained...

  12. Optimal Investment in Structured Bonds

    DEFF Research Database (Denmark)

    Jessen, Pernille; Jørgensen, Peter Løchte

    2012-01-01

    of the article is to provide possible explanations for the puzzle of why small retail investors hold structured bonds. The investment universe consists of a stock index, a risk-free bank account, and a structured bond containing an option written on another index. We apply expected utility maximization......Retail structured products regularly receive much criticism from financial experts but seem to remain popular with investors. This article considers a generic structured product: the principal-protected index-linked note (structured bond), which resembles a portfolio insurance contract. The purpose...... and consider different utility functions and trading strategies. Our results show that investors should include structured bonds in their optimal portfolio only if they cannot access the index underlying the option directly and only if the products then provide sufficient diversification to compensate...

  13. Angle-Beam Shear Wave Scattering from Buried Crack-like Defects in Bonded Specimens (Postprint)

    Science.gov (United States)

    2017-02-01

    global repositioning of the plate in between subsequent scans [10], but that was only one possible variation for the data shown here. Not only was a...value (i.e., due north in the wavefield) as marked with two yellow lines in Fig. 6(b). The cutoff is located so that there is a smooth transition

  14. Modification of the Gurney Equation for Explosive Bonding by Slanted Elevation Angle

    Science.gov (United States)

    2014-04-01

    chromium and nickel, means that this material is noble with respect TRIP and HARD steels. Therefore, the joint microstructures needed to be revealed... microstructural and hardness variation of explosive welded joints...14 3.2.1 Microstructural variation ..................................................................... 14 3.2.2 Joint Hardness

  15. A facile route for irreversible bonding of plastic-PDMS hybrid microdevices at room temperature.

    Science.gov (United States)

    Tang, Linzhi; Lee, Nae Yoon

    2010-05-21

    Plastic materials do not generally form irreversible bonds with poly(dimethylsiloxane) (PDMS) regardless of oxygen plasma treatment and a subsequent thermal process. In this paper, we perform plastic-PDMS bonding at room temperature, mediated by the formation of a chemically robust amine-epoxy bond at the interfaces. Various plastic materials, such as poly(methylmethacrylate) (PMMA), polycarbonate (PC), polyimide (PI), and poly(ethylene terephthalate) (PET) were adopted as choices for plastic materials. Irrespective of the plastic materials used, the surfaces were successfully modified with amine and epoxy functionalities, confirmed by the surface characterizations such as water contact angle measurements and X-ray photoelectron spectroscopy (XPS), and chemically robust and irreversible bonding was successfully achieved within 1 h at room temperature. The bonding strengths of PDMS with PMMA and PC sheets were measured to be 180 and 178 kPa, respectively, and their assemblies containing microchannel structures endured up to 74 and 84 psi (510 and 579 kPa) of introduced compressed air, respectively, without destroying the microdevices, representing a robust and highly stable interfacial bonding. In addition to microchannel-molded PDMS bonded with flat plastic substrates, microchannel-embossed plastics were also bonded with a flat PDMS sheet, and both types of bonded assemblies displayed sufficiently robust bonding, tolerating an intense influx of liquid whose per-minute injection volume was nearly 1000 to 2000 times higher than the total internal volume of the microchannel used. In addition to observing the bonding performance, we also investigated the potential of surface amine and epoxy functionalities as durable chemical adhesives by observing their storage-time-dependent bonding performances.

  16. The Q-angle and sport

    DEFF Research Database (Denmark)

    Hahn, Thomas; Foldspang, Anders

    1997-01-01

    Quadriceps muscle contraction tends to straighten the Q angle. We expected that sports comprising a high amount of quadriceps training could be associated with low Q angles. The aim of the present study was to estimate the Q angle in athletes and to investigate its potential associations with par......Quadriceps muscle contraction tends to straighten the Q angle. We expected that sports comprising a high amount of quadriceps training could be associated with low Q angles. The aim of the present study was to estimate the Q angle in athletes and to investigate its potential associations...... with participation in sport. Three hundred and thirty-nine athletes had their Q angle measured. The mean of right-side Q angles was higher than left side, and the mean Q angle was higher in women than in men. The Q angle was positively associated with years of jogging, and negatively with years of soccer, swimming...... and sports participation at all. It is concluded that the use of Q angle measurements is questionable....

  17. Individualized optimal release angles in discus throwing.

    Science.gov (United States)

    Leigh, Steve; Liu, Hui; Hubbard, Mont; Yu, Bing

    2010-02-10

    The purpose of this study was to determine individualized optimal release angles for elite discus throwers. Three-dimensional coordinate data were obtained for at least 10 competitive trials for each subject. Regression relationships between release speed and release angle, and between aerodynamic distance and release angle were determined for each subject. These relationships were linear with subject-specific characteristics. The subject-specific relationships between release speed and release angle may be due to subjects' technical and physical characteristics. The subject-specific relationships between aerodynamic distance and release angle may be due to interactions between the release angle, the angle of attack, and the aerodynamic distance. Optimal release angles were estimated for each subject using the regression relationships and equations of projectile motion. The estimated optimal release angle was different for different subjects, and ranged from 35 degrees to 44 degrees . The results of this study demonstrate that the optimal release angle for discus throwing is thrower-specific. The release angles used by elite discus throwers in competition are not necessarily optimal for all discus throwers, or even themselves. The results of this study provide significant information for understanding the biomechanics of discus throwing techniques. Copyright 2009 Elsevier Ltd. All rights reserved.

  18. Spirality: A Noval Way to Measure Spiral Arm Pitch Angle

    Science.gov (United States)

    Shields, Douglas W.; Boe, Benjamin; Henderson, Casey L.; Hartley, Matthew; Davis, Benjamin L.; Pour Imani, Hamed; Kennefick, Daniel; Kennefick, Julia D.

    2015-01-01

    We present the MATLAB code Spirality, a novel method for measuring spiral arm pitch angles by fitting galaxy images to spiral templates of known pitch. For a given pitch angle template, the mean pixel value is found along each of typically 1000 spiral axes. The fitting function, which shows a local maximum at the best-fit pitch angle, is the variance of these means. Error bars are found by varying the inner radius of the measurement annulus and finding the standard deviation of the best-fit pitches. Computation time is typically on the order of 2 minutes per galaxy, assuming at least 8 GB of working memory. We tested the code using 128 synthetic spiral images of known pitch. These spirals varied in the number of spiral arms, pitch angle, degree of logarithmicity, radius, SNR, inclination angle, bar length, and bulge radius. A correct result is defined as a result that matches the true pitch within the error bars, with error bars no greater than ±7°. For the non-logarithmic spiral sample, the correct answer is similarly defined, with the mean pitch as function of radius in place of the true pitch. For all synthetic spirals, correct results were obtained so long as SNR > 0.25, the bar length was no more than 60% of the spiral's diameter (when the bar was included in the measurement), the input center of the spiral was no more than 6% of the spiral radius away from the true center, and the inclination angle was no more than 30°. The synthetic spirals were not deprojected prior to measurement. The code produced the correct result for all barred spirals when the measurement annulus was placed outside the bar. Additionally, we compared the code's results against 2DFFT results for 203 visually selected spiral galaxies in GOODS North and South. Among the entire sample, Spirality's error bars overlapped 2DFFT's error bars 64% of the time. For those galaxies in which Source code is available by email request from the primary author.

  19. Wafer scale oblique angle plasma etching

    Science.gov (United States)

    Burckel, David Bruce; Jarecki, Jr., Robert L.; Finnegan, Patrick Sean

    2017-05-23

    Wafer scale oblique angle etching of a semiconductor substrate is performed in a conventional plasma etch chamber by using a fixture that supports a multiple number of separate Faraday cages. Each cage is formed to include an angled grid surface and is positioned such that it will be positioned over a separate one of the die locations on the wafer surface when the fixture is placed over the wafer. The presence of the Faraday cages influences the local electric field surrounding each wafer die, re-shaping the local field to be disposed in alignment with the angled grid surface. The re-shaped plasma causes the reactive ions to follow a linear trajectory through the plasma sheath and angled grid surface, ultimately impinging the wafer surface at an angle. The selected geometry of the Faraday cage angled grid surface thus determines the angle at with the reactive ions will impinge the wafer.

  20. Observation of nuclear dechanneling length reduction for high energy protons in a short bent crystal

    Directory of Open Access Journals (Sweden)

    W. Scandale

    2015-04-01

    Full Text Available Deflection of 400 GeV/c protons by a short bent silicon crystal was studied at the CERN SPS. It was shown that the dechanneling probability increases while the dechanneling length decreases with an increase of incident angles of particles relative to the crystal planes. The observation of the dechanneling length reduction provides evidence of the particle population increase at the top levels of transverse energies in the potential well of the planar channels.

  1. Correlation between carbon–carbon bond length and the ease of ...

    Indian Academy of Sciences (India)

    2014-09-01

    Sep 1, 2014 ... Organic Synthesis (Oxford: Pergamon press). 2. Seybold G 1977 Angew. Chem. Int. Ed. Engl. 89 377. 3. Kotha S and Banerjee S 2013 RSC Adv. 3 7642. 4. Kashinath K, Swaroop P S and Reddy D S 2012 RSC Adv. 2 3596. 5. Magnus P, Cairns P M and Moursounidis J 1987 J. Am. Chem. Soc. 109 2469. 6.

  2. Doping and bond length contributions to Mn K-edge shift in La1 ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 70; Issue 2 ... Contributed papers Volume 70 Issue 2 February 2008 pp 359-366 ... School of Physics, Devi Ahilya University, Khandwa Road, Indore 452 017, India; Department of Physics, Institute of Science and Laboratory Education, IPS Academy, Indore 452 012, ...

  3. RESOLUTION OF STERICALLY OVERCROWDED ETHYLENES - A REMARKABLE CORRELATION BETWEEN BOND LENGTHS AND RACEMIZATION BARRIERS

    NARCIS (Netherlands)

    FERINGA, BL; JAGER, WF; DELANGE, B

    1992-01-01

    The synthesis and resolution of 2-methyl-9H-thioxanthene-9-(9H-thioxanthen-9-ylidene) 1 and related structures 2-5, being the first examples of thermally stable optically active sterically overcrowded ethylenes, are reported. Substitution of the sulfur atom in the thioxanthene part of 1 with an X

  4. Resolution of Sterically Overcrowded Ethylenes; A Remarkable Correlation between Bond Lengths and Racemization Barriers.

    NARCIS (Netherlands)

    Jager, Wolter F.; Lange, Ben de; Feringa, Bernard

    1992-01-01

    The synthesis and resolution of 2-methyl-9H-thioxanthene-9-(9H-thioxanthen-9-ylidene) 1 and related structures 2-5, being the first examples of thermally stable optically active sterically overcrowded ethylenes, are reported. Substitution of the sulfur atom in the thioxanthene part of 1 with an X

  5. Doping and bond length contributions to Mn K-edge shift in La1 ...

    Indian Academy of Sciences (India)

    of La1−xSrxMnO3 (x = 0–0.7) are compared with the band structure calculations using spin polarized density functional .... and electronic structure calculations that shift in Mn K-edge position on Sr doping in LaMnO3 corresponds to ... three directions for the tetrahedron integration were used to calculate the density of states.

  6. Small-angle neutron scattering instrument at MINT

    International Nuclear Information System (INIS)

    Mohd Ali Sufi; Yusof Abdullah; Razali Kassim; Hamid; Shahidan Radiman; Mohammad Deraman; Abdul Ghaffar Ramli

    1996-01-01

    The Small Angle Neutron Scattering (SANS) Instrument has been developed at Malaysian Institute for Nuclear Technology Research (MINT) for studying structural properties of materials on the length scale 1 nm to 100 nm. This is the length scale which is relevant for many topics within soft condensed matter, like polymers, colloids, biological macromolecules, etc. The SANS is a complementary technique to X-ray and electron scattering. However, while these later techniques give information on structures near surface, SANS concerns the structure of the bulk. Samples studied by SANS technique are typically bulk materials of the sizes mm's to cm's, or materials dissolved in a liquid. This paper described the general characteristics of SANS instrument as well as the experimental formulation in neutron scattering. The preliminary results obtained by this instrument are shown

  7. Topological investigation of nuclear graphite using small angle scattering

    Science.gov (United States)

    Rai, Durgesh K.; Khaykovich, Boris; Campbell, Anne A.; Ilvasky, Jan; Katoh, Yutai; Snead, Lance L.

    Nuclear power reactors require high performance materials that withstand high temperatures and neutron damage over long period of times. Graphite is widely used for high temperature fission reactor applications. It has a complex multiphase microstructure, which is affected by neutron irradiation. The irradiation-induced microstructures result in significant thermophysical property changes, affecting service lifetimes. It is important to understand these life-limiting phenomena at many different length scales. We present the results from small angle scattering (SAS) studies on graphite samples, which vary in doses and irradiation temperatures. The neutron and synchrotron SAS measurement data indicates that the graphite morphology consists of surface fractal structures. The samples were found to be uniform across several decades of length scale, while exhibiting different surface fractal dimensions, for different irradiation doses and temperature conditions. The surface fractal dimension changes at HFIR at ORNL, DOE User Facility; APS at ANL, DOE User Facility; Office of Nuclear Energy NSUF.

  8. 12-D-Hydroxyoctadecanoic acid organogels : a small angle neutron scattering study

    Science.gov (United States)

    Terech, P.

    1992-12-01

    An optically active fatty acid derivative, 12-D-hydroxyoctadecanoic acid, gives thermally reversible and plastic gels in a variety of organic solvents. The structural parameters of the fibrous aggregates constituting the gel network are obtained from small angle neutron scattering experiments. The cross-sectional shape can be either a rather monodisperse square or a very elongated rectangle dependent upon the solvent type and concentration. With gels in benzene, the cross-section is a square of 214Åside with ca. 40 molecules per angström length of rigid fibre. The monoclinic symmetry of the crystalline aggregates induces, on the one hand, the appropriate molecular arrangements for an infinite H-bonding sequence along the fibre axis and, on the other hand, the ability to develop ribbon-like structures. Un acide gras optiquement actif, l'acide D-hydroxyl-12 octadécanoïque, donne des gels thermiquement réversibles et plastiques dans une variété de solvants organiques. Les paramètres structuraux des agrégats fibrillaires qui constituent le réseau du gel sont déduit à partir d'expériences de diffusion de neutrons aux petits angles. La forme de la section-droite des fibres peut être soit carrée et relativement monodisperse, soit très rectangulaire selon le type de solvant et la concentration. Pour des gels dans le benzène, la section-droite est un carré de 214Åde côté avec environ 40 molécules par angström de longueur de fibre rigide. La symétrie monoclinique des agrégats cristallins de D-HOA conduit d'une part, aux arrangements moléculaires d'une séquence infinie de liaisons H le long de l'axe de la fibre et d'autre part, à la capacité de développer des structures en rubains.

  9. Effect of injection angle, density ratio, and viscosity on droplet formation in a microfluidic T-junction

    Directory of Open Access Journals (Sweden)

    Mohammad Yaghoub Abdollahzadeh Jamalabadi

    2017-07-01

    Full Text Available The T-junction microchannel device makes available a sharp edge to form micro-droplets from bio-material solutions. This article investigates the effects of injection angle, flow rate ratio, density ratio, viscosity ratio, contact angle, and slip length in the process of formation of uniform droplets in microfluidic T-junctions. The governing equations were solved by the commercial software. The results show that contact angle, slip length, and injection angles near the perpendicular and parallel conditions have an increasing effect on the diameter of generated droplets, while flow rate, density and viscosity ratios, and other injection angles had a decreasing effect on the diameter. Keywords: Microfluidics, Droplet formation, Flow rate ratio, Density ratio

  10. LAMMPS Framework for Directional Dynamic Bonding

    DEFF Research Database (Denmark)

    2012-01-01

    and bond types. When breaking bonds, all angular and dihedral interactions involving broken bonds are removed. The framework allows chemical reactions to be modeled, and use it to simulate a simplistic, coarse-grained DNA model. The resulting DNA dynamics illustrates the power of the present framework.......We have extended the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to support directional bonds and dynamic bonding. The framework supports stochastic formation of new bonds, breakage of existing bonds, and conversion between bond types. Bond formation can be controlled...... to limit the maximal functionality of a bead with respect to various bond types. Concomitant with the bond dynamics, angular and dihedral interactions are dynamically introduced between newly connected triplets and quartets of beads, where the interaction type is determined from the local pattern of bead...

  11. Structure and weak hydrogen bonds in liquid acetaldehyde

    Directory of Open Access Journals (Sweden)

    Cordeiro Maria A. M.

    2004-01-01

    Full Text Available Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical values obtained for heat of vaporisation and density of the liquid are in good agreement with experimental data. Graphics of radial distribution function indicate a well structured liquid compared to other similar dipolar organic liquids. Molecular mechanics minimization in gas phase leads to a trimer of very stable structure. The geometry of this complex is in very good agreement with the rdf. The shortest site-site correlation is between oxygen and the carbonyl hydrogen, suggesting that this correlation play a important role in the liquid structure and properties. The OxxxH average distance and the C-HxxxO angle obtained are characteristic of weak hydrogen bonds.

  12. Topology of electron charge density for chemical bonds from valence bond theory: a probe of bonding types.

    Science.gov (United States)

    Zhang, Lixian; Ying, Fuming; Wu, Wei; Hiberty, Philippe C; Shaik, Sason

    2009-01-01

    To characterize the nature of bonding we derive the topological properties of the electron charge density of a variety of bonds based on ab initio valence bond methods. The electron density and its associated Laplacian are partitioned into covalent, ionic, and resonance components in the valence bond spirit. The analysis provides a density-based signature of bonding types and reveals, along with the classical covalent and ionic bonds, the existence of two-electron bonds in which most of the bonding arises from the covalent-ionic resonance energy, so-called charge-shift bonds. As expected, the covalent component of the Laplacian at the bond critical point is found to be largely negative for classical covalent bonds. In contrast, for charge-shift bonds, the covalent part of the Laplacian is small or positive, in agreement with the weakly attractive or repulsive character of the covalent interaction in these bonds. On the other hand, the resonance component of the Laplacian is always negative or nearly zero, and it increases in absolute value with the charge-shift character of the bond, in agreement with the decrease of kinetic energy associated with covalent-ionic mixing. A new interpretation of the topology of the total density at the bond critical point is proposed to characterize covalent, ionic, and charge-shift bonding from the density point of view.

  13. Hydrogen bonded networks in formamide [HCONH2]n (n = 1 – 10 ...

    Indian Academy of Sciences (India)

    gns

    Table S1: Comparison of interaction energy (I.E) in kcal/mol in four arrangements of formamide n=1-10 at B3LYP/D95** level of theory. n = #monomers. Table S2: O---H bond length (in Å) for formamide clusters n = (2-10). Table S3: N-H bond stretching frequency (in cm-1) for four arrangements of formamide clusters n.

  14. Hydrogen bonded networks in formamide [HCONH2]n (n = 1 – 10 ...

    Indian Academy of Sciences (India)

    gns

    n=1-10 at B3LYP/D95** level of theory. n = #monomers. Table S2: O---H bond length (in Å) for formamide clusters n = (2-10). Table S3: N-H bond stretching frequency (in cm-1) for four arrangements of formamide clusters n. = (1-10). ν indicates N-H stretching frequency, Ave ν indicates average N-H stretching frequency.

  15. Analysis of artificial silicon microstructures by ultra-small-angle and spin-echo small-angle neutron scattering

    Energy Technology Data Exchange (ETDEWEB)

    Trinker, M. [Atominstitut, Vienna University of Technology, A-1020 Vienna (Austria)], E-mail: mtrinker@ati.ac.at; Jericha, E. [Atominstitut, Vienna University of Technology, A-1020 Vienna (Austria); Bouwman, W.G. [Faculty of Applied Sciences, Delft University of Technology, 2629 JB Delft (Netherlands); Loidl, R. [Atominstitut, Vienna University of Technology, A-1020 Vienna (Austria); Institute Laue-Langevin, F-38042 Grenoble (France); Rauch, H. [Atominstitut, Vienna University of Technology, A-1020 Vienna (Austria)

    2007-09-11

    Ultra-Small-Angle Neutron Scattering (USANS) is currently becoming an effective technique for the analysis of structures in the micrometer range. The new Spin-Echo SANS (SESANS) method measures a signal in real space. In both cases microfabricated silicon gratings provide unique test procedures for the related devices and interpretations of the experimental data. A series of one-dimensional gratings was fabricated using a highly anisotropic ion etching technique (RIE) and measured at the USANS instrument S18 at ILL, Grenoble. Grating parameters derived from the experimental data are in agreement with the nominal values. Scattering length density correlation functions calculated from the USANS data are compared to SESANS correlation functions measured at the Delft University of Technology, demonstrating the reciprocity of the two scattering methods. Reconstruction techniques for one-dimensional scattering length density distributions are applied to the USANS data. The results are in good agreement with SEM micrographs of the samples.

  16. Knee Moment-Angle Characteristics and Semitendinosus Muscle Morphology in Children with Spastic Paresis Selected for Medial Hamstring Lengthening.

    Directory of Open Access Journals (Sweden)

    Helga Haberfehlner

    Full Text Available To increase knee range of motion and improve gait in children with spastic paresis (SP, the semitendinosus muscle (ST amongst other hamstring muscles is frequently lengthened by surgery, but with variable success. Little is known about how the pre-surgical mechanical and morphological characteristics of ST muscle differ between children with SP and typically developing children (TD. The aims of this study were to assess (1 how knee moment-angle characteristics and ST morphology in children with SP selected for medial hamstring lengthening differ from TD children, as well as (2 how knee moment-angle characteristics and ST morphology are related. In nine SP and nine TD children, passive knee moment-angle characteristics and morphology of ST (i.e. fascicle length, muscle belly length, tendon length, physiological cross-sectional area, and volume were assessed by hand-held dynamometry and freehand 3D ultrasound, respectively. At net knee flexion moments above 0.5 Nm, more flexed knee angles were found for SP compared to TD children. The measured knee angle range between 0 and 4 Nm was 30% smaller in children with SP. Muscle volume, physiological cross-sectional area, and fascicle length normalized to femur length were smaller in SP compared to TD children (62%, 48%, and 18%, respectively. Sixty percent of the variation in knee angles at 4 Nm net knee moment was explained by ST fascicle length. Altered knee moment-angle characteristics indicate an increased ST stiffness in SP children. Morphological observations indicate that in SP children planned for medial hamstring lengthening, the longitudinal and cross-sectional growth of ST muscle fibers is reduced. The reduced fascicle length can partly explain the increased ST stiffness and, hence, a more flexed knee joint in these SP children.

  17. Knee Moment-Angle Characteristics and Semitendinosus Muscle Morphology in Children with Spastic Paresis Selected for Medial Hamstring Lengthening.

    Science.gov (United States)

    Haberfehlner, Helga; Jaspers, Richard T; Rutz, Erich; Becher, Jules G; Harlaar, Jaap; van der Sluijs, Johannes A; Witbreuk, Melinda M; Romkes, Jacqueline; Freslier, Marie; Brunner, Reinald; Maas, Huub; Buizer, Annemieke I

    2016-01-01

    To increase knee range of motion and improve gait in children with spastic paresis (SP), the semitendinosus muscle (ST) amongst other hamstring muscles is frequently lengthened by surgery, but with variable success. Little is known about how the pre-surgical mechanical and morphological characteristics of ST muscle differ between children with SP and typically developing children (TD). The aims of this study were to assess (1) how knee moment-angle characteristics and ST morphology in children with SP selected for medial hamstring lengthening differ from TD children, as well as (2) how knee moment-angle characteristics and ST morphology are related. In nine SP and nine TD children, passive knee moment-angle characteristics and morphology of ST (i.e. fascicle length, muscle belly length, tendon length, physiological cross-sectional area, and volume) were assessed by hand-held dynamometry and freehand 3D ultrasound, respectively. At net knee flexion moments above 0.5 Nm, more flexed knee angles were found for SP compared to TD children. The measured knee angle range between 0 and 4 Nm was 30% smaller in children with SP. Muscle volume, physiological cross-sectional area, and fascicle length normalized to femur length were smaller in SP compared to TD children (62%, 48%, and 18%, respectively). Sixty percent of the variation in knee angles at 4 Nm net knee moment was explained by ST fascicle length. Altered knee moment-angle characteristics indicate an increased ST stiffness in SP children. Morphological observations indicate that in SP children planned for medial hamstring lengthening, the longitudinal and cross-sectional growth of ST muscle fibers is reduced. The reduced fascicle length can partly explain the increased ST stiffness and, hence, a more flexed knee joint in these SP children.

  18. The Effect of Nylon and Polyester Peel Ply Surface Preparation on the Bond Quality of Composite Laminates

    Science.gov (United States)

    Moench, Molly K.

    The preparation of the surfaces to be bonded is critical to the success of composite bonds. Peel ply surface preparation is attractive from a manufacturing and quality assurance standpoint, but is a well known example of the extremely system-specific nature of composite bonds. This study examined the role of the surface energy, morphology, and chemistry left by peel ply removal in resulting bond quality. It also evaluated the use of contact angle surface energy measurement techniques for predicting the resulting bond quality of a prepared surface. The surfaces created by preparing three aerospace fiber-reinforced composite prepregs were compared when prepared with a nylon vs a polyester peel ply. The prepared surfaces were characterized with contact angle measurements with multiple fluids, scanning electron microscopy (SEM), and x-ray electron spectroscopy. The laminates were bonded with aerospace grade film adhesives. Bond quality was assessed via double cantilever beam testing followed by optical and scanning electron microscopy of the fracture surfaces.The division was clear between strong bonds (GIC of 600- 1000J/m2 and failure in cohesion) and weak bonds (GIC of 80-400J/m2 and failure in adhesion). All prepared laminates showed the imprint of the peel ply texture and evidence of peel ply remnants after fabric removal, either through SEM or XPS. Within an adhesive system, large amounts of SEM-visible peel ply material transfer correlated with poor bond quality and cleaner surfaces with higher bond quality. The both sides of failed weak bonds showed evidence of peel ply remnants under XPS, showing that at least some failure is occurring through the remnants. The choice of adhesive was found to be significant. AF 555 adhesive was more tolerant of peel ply contamination than MB 1515-3. Although the bond quality results varied substantially between tested combinations, the total surface energies of all prepared surfaces were very similar. Single fluid contact angle

  19. Structural properties and bonding nature of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, Ali Hussain, E-mail: maalidph@yahoo.com [Institute of Physical Biology-South Bohemia University, Nove Hrady 37333 (Czech Republic); School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis (Malaysia); Stys, Dalibor [Institute of Physical Biology-South Bohemia University, Nove Hrady 37333 (Czech Republic); Auluck, S. [National Physical Laboratory, Dr. K S Krishnan Marg, New Delhi 110012 (India); Kityk, I.V. [Electrical Engineering Department, Technological University of Czestochowa, Al.Armii Krajowej 17/19, Czestochowa (Poland); Kamarudin, H. [School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis (Malaysia)

    2011-10-17

    Highlights: {yields} The atomic positions were optimized. {yields} The optimization done by minimization of the forces. {yields} The crystal possess direct gap. - Abstract: The atomic positions of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole single crystal taken from the X-ray diffraction data obtained by Liu et al. were optimized by minimization of the forces acting on the atoms using a full potential linear augmented plane wave method within density-functional theory. The local density approximation (LDA) by Ceperley-Alder (CA) exchange-correlation potential was applied. The full potential calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at {Gamma} point of the Brillouin zone resulting in a direct energy gap of 3.4 eV for the original experimental structure and 3.2 eV for the optimized structure. The upper VB is formed mainly by C, H, and N atoms while the lower CB has mainly C and H atoms. We present an analysis of the partial densities of states which gives useful information on hybridization and the orbital character of the states. We have calculated the bond lengths and angles, a good agreement with the experimental data were found. The origin of the chemical bonding and the electronic charge density contour in the (1 0 0) and (1 1 0) planes were analyzed.

  20. A spectroscopic and computational investigation of the conformational structural changes induced by hydrogen bonding networks in the glycidol-water complex.

    Science.gov (United States)

    Conrad, A R; Teumelsan, N H; Wang, P E; Tubergen, M J

    2010-01-14

    Rotational spectra were recorded in natural abundance for the (13)C isotopomers of two conformers of glycidol. Moments of inertia from the (13)C isotopomers were used to calculate the substitution coordinates and C-C bond lengths of two glycidol monomer conformations. The structures of seven different conformational minima were found from ab initio (MP2/6-311++G(d,p)) optimizations of glycidol-water. The rotational spectrum of glycidol-water was recorded using microwave spectroscopy, and the rotational constants were determined to be A = 3902.331 (11) MHz, B = 2763.176 (3) MHz, and C = 1966.863 (3) MHz. Rotational spectra were also recorded for glycidol-H(2)(18)O, glycidol-D(b)OH, and glycidol-d(O)-D(2)O. The rotational spectra were assigned to the lowest-energy ab initio structure, and the structure was improved by fitting to the experimental moments of inertia. The best-fit structure shows evidence for structural changes in glycidol to accommodate formation of the intermolecular hydrogen bonding network: the O-C-C-O torsional angle in glycidol was found to increase from 40.8 degrees for the monomer to 49.9 degrees in the water complex.

  1. Effect of incorporating BisGMA resin on the bonding properties of silane and zirconia primers.

    Science.gov (United States)

    Chen, Liang; Shen, Hong; Suh, Byoung In

    2013-11-01

    Some silane primers and some zirconia primers contain extra resins such as bisphenol A glycol dimethacrylate (BisGMA) in their formulations for better wetting. No studies exist on the bonding properties of zirconia and silane primers, which contain extra resins. The purpose of this study was to investigate the effect of incorporating BisGMA resin on the bonding properties of silane and zirconia primers. Silica-base lithium disilicate was etched and treated with BisGMA-incorporated Porcelain Primer, unmodified Porcelain Primer, or resin-containing Kerr Silane. Zirconia ceramic was airborne-particle abraded and treated with BisGMA-incorporated Monobond Plus, unmodified Monobond Plus, or BisGMA-containing ZPrime Plus. After primer treatment and cleaning with ethanol, the contact angles were measured to determine surface change (n=10). Shear bond strength tests were also performed to measure the adhesion strength between resin cements and ceramic surfaces (n=10). Data were statistically analyzed by 1-way ANOVA followed by the Tukey multiple comparison as a post hoc test (significance level .05). The incorporation of BisGMA resin did not significantly influence the bond strength or contact angle of the zirconia primer (P>.05), but it did significantly reduce those of the silane primer (PSilane (22 degrees, 23 MPa) had a similar contact angle and higher bond strength than the control (21 degrees, 18 MPa), but lower than Porcelain Primer (88 degrees, 34 MPa). Resin-containing ZPrime Plus (75 degrees, 29 MPa) had a similar contact angle and higher bond strength than both Monobond Plus (74 degrees, 18 MPa) and the control (15 degrees, 4 MPa). The addition of BisGMA resin significantly inhibited the efficacy of silane-containing porcelain primers but did not affect that of phosphate-containing zirconia primers. Copyright © 2013 Editorial Council for the Journal of Prosthetic Dentistry. Published by Mosby, Inc. All rights reserved.

  2. Structural evolution of photocrosslinked silk fibroin and silk fibroin-based hybrid hydrogels: A small angle and ultra-small angle scattering investigation.

    Science.gov (United States)

    Whittaker, Jasmin L; Balu, Rajkamal; Knott, Robert; de Campo, Liliana; Mata, Jitendra P; Rehm, Christine; Hill, Anita J; Dutta, Naba K; Roy Choudhury, Namita

    2018-03-12

    Regenerated Bombyx mori silk fibroin (RSF) is a widely recognized protein for biomedical applications; however, its hierarchical gel structure is poorly understood. In this paper, the hierarchical structure of photocrosslinked RSF and RSF-based hybrid hydrogel systems: (i) RSF/Rec1-resilin and (ii) RSF/poly(N-vinylcaprolactam (PVCL) is reported for the first time using small-angle scattering (SAS) techniques. The structure of RSF in dilute to concentrated solution to fabricated hydrogels were characterized using small angle X-ray scattering (SAXS), small angle neutron scattering (SANS) and ultra-small angle neutron scattering (USANS) techniques. The RSF hydrogel exhibited three distinctive structural characteristics: (i) a Porod region in the length scale of 2 to 3nm due to hydrophobic domains (containing β-sheets) which exhibits sharp interfaces with the amorphous matrix of the hydrogel and the solvent, (ii) a Guinier region in the length scale of 4 to 20nm due to hydrophilic domains (containing turns and random coil), and (iii) a Porod-like region in the length scale of few micrometers due to water pores/channels exhibiting fractal-like characteristics. Addition of Rec1-resilin or PVCL to RSF and subsequent crosslinking systematically increased the nanoscale size of hydrophobic and hydrophilic domains, whereas decreased the homogeneity of pore size distribution in the microscale. The presented results have implications on the fundamental understanding of the structure-property relationship of RSF-based hydrogels. Copyright © 2018. Published by Elsevier B.V.

  3. Inlays made from a hybrid material: adaptation and bond strengths.

    Science.gov (United States)

    Bottino, M A; Campos, F; Ramos, N C; Rippe, M P; Valandro, L F; Melo, R M

    2015-01-01

    The aim of this study was to evaluate the internal fit, marginal adaptation, and bond strengths of inlays made of computer-aided design/computer-aided manufacturing feldspathic ceramic and polymer-infiltrated ceramic. Twenty molars were randomly selected and prepared to receive inlays that were milled from both materials. Before cementation, internal fit was achieved using the replica technique by molding the internal surface with addition silicone and measuring the cement thicknesses of the pulpal and axial walls. Marginal adaptation was measured on the occlusal and proximal margins of the replica. The inlays were then cemented using resin cement (Panavia F2.0) and subjected to two million thermomechanical cycles in water (200 N load and 3.8-Hz frequency). The restored teeth were then cut into beams, using a lathe, for microtensile testing. The contact angles, marginal integrity, and surface patterns after etching were also observed. Statistical analysis was performed using two-way repeated measures analysis of variance (p<0.05), the Tukey test for internal fit and marginal adaptation, and the Student t-test for bond strength. The failure types (adhesive or cohesive) were classified on each fractured beam. The results showed that the misfit of the pulpal walls (p=0.0002) and the marginal adaptation (p=0.0001) of the feldspathic ceramic were significantly higher when compared to those of the polymer-infiltrated ceramic, while the bond strength values of the former were higher when compared to those of the latter. The contact angle of the polymer-infiltrated ceramic was also higher. In the present study, the hybrid ceramic presented improved internal and marginal adaptation, but the bond strengths were higher for the feldspathic ceramic.

  4. Cycloaddition Reaction of Hydrogen-Bonded Zn(II)

    Indian Academy of Sciences (India)

    2.2 Synthesis of Complexes. 2.2a [{Zn(H2O)3(bpe)2}2(bpe)](NO3)4·3bpe·14H2O. (1): Single crystals of 1 were synthesized based on the reported procedure with a slight modification.12. Zn(NO3)26H2O (14mg, .... ity of coumarin in solid state as shown in Figure 2. Here, θ1 represents rotational angle of one double bond.

  5. Relaxation of the chemical bond skin chemisorption size matter ZTP mechanics H2O myths

    CERN Document Server

    Sun, Chang Q

    2014-01-01

    The aim of this book is to explore the detectable properties of a material to the parameters of bond and non-bond involved and to clarify the interdependence of various properties. This book is composed of four parts; Part I deals with the formation and relaxation dynamics of bond and non-bond during chemisorptions with uncovering of the correlation among the chemical bond, energy band, and surface potential barrier (3B) during reactions; Part II is focused on the relaxation of bonds between atoms with fewer neighbors than the ideal in bulk with unraveling of the bond order-length-strength (BOLS) correlation mechanism, which clarifies the nature difference between nanostructures and bulk of the same substance; Part III deals with the relaxation dynamics of bond under heating and compressing with revealing of rules on the temperature-resolved elastic and plastic properties of low-dimensional materials; Part IV is focused on the asymmetric relaxation dynamics of the hydrogen bond (O:H-O) and the anomalous behav...

  6. Shear Bond Strengths and Morphological Evaluation of Filled and Unfilled Adhesive Interfaces to Enamel and Dentine

    Directory of Open Access Journals (Sweden)

    Vajihesadat Mortazavi

    2012-01-01

    Full Text Available In this laboratory study shear bond strengths of three filled and one unfilled adhesive systems to enamel and dentine were compared. Forty-eight extracted intact noncarious human mandibular molars were randomly assigned to two groups of 24 one for bonding to enamel and the other for bonding to dentine. Buccal and lingual surfaces of each tooth were randomly assigned for application of each one of filled (Prime & Bond NT (PBNT, Optibond Solo Plus (OBSP, and Clearfil SE Bond (CSEB and unfilled (Single Bond (SB adhesive systems (n=12. A universal resin composite was placed into the translucent plastic cylinders (3 mm in diameter and 2 mm in length and seated against the enamel and dentine surfaces and polymerized for 40 seconds. Shear bond strength was determined using a universal testing machine, and the results were statistically analyzed using two-way ANOVA, one-way ANOVA, t-test, and Tukey HSD post hoc test with a 5% level of significance.There were no statistically significant differences in bond strength between the adhesive systems in enamel, but CSEB and SB exhibited significantly higher and lower bond strength to dentine, respectively, than the other tested adhesive systems while there were no statistically significant differences between PBNT and OBSP.

  7. Electronic properties of interfaces produced by silicon wafer hydrophilic bonding

    Energy Technology Data Exchange (ETDEWEB)

    Trushin, Maxim

    2011-07-15

    The thesis presents the results of the investigations of electronic properties and defect states of dislocation networks (DNs) in silicon produced by wafers direct bonding technique. A new insight into the understanding of their very attractive properties was succeeded due to the usage of a new, recently developed silicon wafer direct bonding technique, allowing to create regular dislocation networks with predefined dislocation types and densities. Samples for the investigations were prepared by hydrophilic bonding of p-type Si (100) wafers with same small misorientation tilt angle ({proportional_to}0.5 ), but with four different twist misorientation angles Atw (being of < , 3 , 6 and 30 , respectively), thus giving rise to the different DN microstructure on every particular sample. The main experimental approach of this work was the measurements of current and capacitance of Schottky diodes prepared on the samples which contained the dislocation network at a depth that allowed one to realize all capabilities of different methods of space charge region spectroscopy (such as CV/IV, DLTS, ITS, etc.). The key tasks for the investigations were specified as the exploration of the DN-related gap states, their variations with gradually increasing twist angle Atw, investigation of the electrical field impact on the carrier emission from the dislocation-related states, as well as the establishing of the correlation between the electrical (DLTS), optical (photoluminescence PL) and structural (TEM) properties of DNs. The most important conclusions drawn from the experimental investigations and theoretical calculations can be formulated as follows: - DLTS measurements have revealed a great difference in the electronic structure of small-angle (SA) and large-angle (LA) bonded interfaces: dominating shallow level and a set of 6-7 deep levels were found in SA-samples with Atw of 1 and 3 , whereas the prevalent deep levels - in LA-samples with Atw of 6 and 30 . The critical twist

  8. Measurement of contact angles of aqueous solutions on some rock forming minerals

    Science.gov (United States)

    Takakura, M.; Katsura, M.; Nakashima, S.

    2007-12-01

    Wetting properties of fluids on earth's materials are controlling fluid flows and dynamics of the geological systems. Although the wetting behavior of industrial materials have been widely examined often by contact angle measurements, contact angles of rock-forming materials have not been commonly measured. Therefore, we have been measuring contact angles of some representative rock-forming minerals. The surfaces of solid samples were polished successively by emery papers then by grinding powders (alumina: up to \\sharp3000: grain size about 5 micrometers). Water droplet from a micro-syringe needle are placed on solid surfaces by moving up the sample stage. Images of water drops on the solid surfaces are captured from the horizontal direction with a CCD camera. Contact angles can be determined from the height and the length of the images by assuming them to be parts of circles. Over 60 measurements of contact angles of pure water on (101) and (011) faces plates cut from a natural quartz single crystal were repeated. The average contact angles of pure water on (101) and (011) faces of quartz were 48 ± 5 degrees and 52 ± 3 degrees, respectively. Contact angles of pure water on a natural calcite single crystal was also measured in the same way to be 37 ± 8 degrees. Contact angles of various aqueous solutions such as NaCl and NaHCO3 on these minerals will also be measured in order to evaluate wetting properties of natural rock-water systems.

  9. "Vibrational bonding": a new type of chemical bond is discovered.

    Science.gov (United States)

    Rhodes, Christopher J; Macrae, Roderick M

    2015-01-01

    A long-sought but elusive new type of chemical bond, occurring on a minimum-free, purely repulsive potential energy surface, has recently been convincingly shown to be possible on the basis of high-level quantum-chemical calculations. This type of bond, termed a vibrational bond, forms because the total energy, including the dynamical energy of the nuclei, is lower than the total energy of the dissociated products, including their vibrational zero-point energy. For this to be the case, the ZPE of the product molecule must be very high, which is ensured by replacing a conventional hydrogen atom with its light isotope muonium (Mu, mass = 1/9 u) in the system Br-H-Br, a natural transition state in the reaction between Br and HBr. A paramagnetic species observed in the reaction Mu +Br2 has been proposed as a first experimental sighting of this species, but definitive identification remains challenging.

  10. 27 CFR 19.516 - Bond account.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Bond account. 19.516... Determination and Payment of Tax § 19.516 Bond account. Where the proprietor has furnished a withdrawal or unit... maximum penal sum, he shall maintain an account of his bond and he shall charge the bond with the amount...

  11. Common Factors in International Bond Returns

    NARCIS (Netherlands)

    Driessen, J.J.A.G.; Melenberg, B.; Nijman, T.E.

    2000-01-01

    In this paper we estimate and interpret the factors that jointly determine bond returns of different maturities in the US, Germany and Japan.We analyze both currency-hedged and unhedged bond returns.For currency-hedged bond returns, we find that five factors explain 96.5% of the variation of bond

  12. Effect of Hydrogen Bonding on Linear and Nonlinear Rheology of Entangled Polymer Melts

    DEFF Research Database (Denmark)

    Shabbir, Aamir; Goldansaz, Hadi; Hassager, Ole

    2015-01-01

    . The number of AA side groups (hydrogen-bonding groups) after hydrolysis is determined from NMR measurements. We show that using the theoretical dependency of modulus and reptation time on the packing length, we can account for the changes in linear viscoelasticity due to transformation of nBA side groups...... to AA along the backbone. Assuming superposition holds and subtracting out the linear chain rheology from LVE, the hydrogen bonding contribution to LVE is exposed. Hydrogen bonding affects linear viscoelasticity at frequencies below the inverse reptation time. More specifically, the presence of hydrogen...... bonds causes G′ and G″ as a function of frequency to shift to a power law scaling of 0.5. Furthermore, the magnitude of G′ and G″ scales linearly with the number of hydrogen-bonding groups. The nonlinear extensional rheology shows extreme strain hardening. The magnitude of extensional stress has...

  13. The neutron small-angle camera D11 at the high-flux reactor, Grenoble

    International Nuclear Information System (INIS)

    Ibel, K.

    1976-01-01

    The neutron small-angle scattering system at the high-flux reactor in Grenoble consists of three major parts: the supply of cold neutrons via bent neutron guides; the small-angle camera D11; and the data handling facilities. The camera D11 has an overall length of 80 m. The effective length of the camera is variable. The full length of the collimator before the fixed sample position can be reduced by movable neutron guides; the second flight path of 40 m full length contains detector sites in various positions. Thus a large range of momentum transfers can be used with the same relative resolution. Scattering angles between 5 x 10 -4 and 0.5 rad and neutron wavelengths from 0.2 to 2.0 nm are available. A large-area position-sensitive detector is used which allows simultaneous recording of intensities scattered at different angles; it is a multiwire proportional chamber. 3808 elements of 1 cm 2 are arranged in a two-dimensional matrix. (Auth.)

  14. Angle closure glaucoma secondary to psychotropic medications

    Directory of Open Access Journals (Sweden)

    John Ross Rocke

    2017-07-01

    Full Text Available Background Psychotropic medications are commonly associated anticholinergic side-effects. In susceptible patients, this can result in angle closure induced permanent loss of vision Aims To review the mechanism of angle closure and which psychotropics are most likely to precipitate this complication. Methods Literature review surrounding the mechanism of angle closure and pharmacology of various psychotropics Results Mydriasis, forward-displacement of the lens-iris diaphragm and ciliary body swelling are the mechanisms by which angle closure occurs. Anticholinergic side effects of psychotropic medications are most implicated in causing this. Conclusion Screening patients for risk factors of angle closure and either having them formally assessed or choosing psychotropics with minimal anticholinergic effects may avoid inducing angle closure.

  15. Three methods to measure RH bond energies

    Energy Technology Data Exchange (ETDEWEB)

    Berkowitz, J. [Argonne National Lab., IL (United States); Ellison, G.B. [Univ. of Colorado, Boulder, CO (United States). Dept. of Chemistry and Biochemistry; Gutman, D. [Catholic Univ. of America, Washington, DC (United States). Dept. of Chemistry

    1993-03-21

    In this paper the authors compare and contrast three powerful methods for experimentally measuring bond energies in polyatomic molecules. The methods are: radical kinetics; gas phase acidity cycles; and photoionization mass spectroscopy. The knowledge of the values of bond energies are a basic piece of information to a chemist. Chemical reactions involve the making and breaking of chemical bonds. It has been shown that comparable bonds in polyatomic molecules, compared to the same bonds in radicals, can be significantly different. These bond energies can be measured in terms of bond dissociation energies.

  16. Three methods to measure RH bond energies

    International Nuclear Information System (INIS)

    Berkowitz, J.; Ellison, G.B.; Gutman, D.

    1993-01-01

    In this paper the authors compare and contrast three powerful methods for experimentally measuring bond energies in polyatomic molecules. The methods are: radical kinetics; gas phase acidity cycles; and photoionization mass spectroscopy. The knowledge of the values of bond energies are a basic piece of information to a chemist. Chemical reactions involve the making and breaking of chemical bonds. It has been shown that comparable bonds in polyatomic molecules, compared to the same bonds in radicals, can be significantly different. These bond energies can be measured in terms of bond dissociation energies

  17. Low temperature anodic bonding to silicon nitride

    DEFF Research Database (Denmark)

    Weichel, Steen; Reus, Roger De; Bouaidat, Salim

    2000-01-01

    Low-temperature anodic bonding to stoichiometric silicon nitride surfaces has been performed in the temperature range from 3508C to 4008C. It is shown that the bonding is improved considerably if the nitride surfaces are either oxidized or exposed to an oxygen plasma prior to the bonding. Both bulk...... and thin-film glasses were used in the bonding experiments. Bond quality was evaluated using a tensile test on structured dies. The effect of oxygen-based pre-treatments of the nitride surface on the bond quality has been evaluated. Bond strengths up to 35 Nrmm2 and yields up to 100% were obtained....

  18. Deriving the bond pricing equation

    Directory of Open Access Journals (Sweden)

    Kožul Nataša

    2014-01-01

    Full Text Available Given the recent focus on Eurozone debt crisis and the credit rating downgrade not only of US debt, but that of other countries and many UK major banking institutions, this paper aims to explain the concept of bond yield, its different measures and bond pricing equation. Yields on capital market instruments are rarely quoted on the same basis, which makes direct comparison between different as investment choices impossible. Some debt instruments are quoted on discount basis, whilst coupon-bearing ones accrue interest differently, offer different compounding opportunities, have different coupon payment frequencies, and manage non-business day maturity dates differently. Moreover, rules governing debt vary across countries, markets and currencies, making yield calculation and comparison a rather complex issue. Thus, some fundamental concepts applicable to debt instrument yield measurement, with focus on bond equation, are presented here. In addition, bond equation expressed in annuity form and used to apply Newton-Raphson algorithm to derive true bond yield is also shown.

  19. Diffusionless bonding of aluminum to Zircaloy-2

    International Nuclear Information System (INIS)

    Watson, R.D.

    1965-04-01

    Aluminum can be bonded to zirconium without difficulty even when a thin layer of oxide is present on the surface of the zirconium . No detectable diffusion takes place during the bonding process. The bond layer can be stretched as much. as 8% without affecting the bond. The bond can be heated for 1000 hours at 260 o C (500 o F), and can be water quenched from 260 o C (500 o F) without any noticeable change in the bond strength. An extrusion technique has been devised for making transition sections of aluminum bonded to zirconium which can then be used to join these metals by conventional welding. Welding can be done close to the bond zone without seriously affecting the integrity of the bond. This method of bonding aluminum to Zircaloy-2 is covered by Canadian patent 702,438 January 26, 1965. (author)

  20. Effect of Corrugation Angle on Heat Transfer Studies of Viscous Fluids in Corrugated Plate Heat Exchangers

    Directory of Open Access Journals (Sweden)

    B Sreedhara Rao

    2015-04-01

    Full Text Available In the present investigation heat transfer studies are conducted in corrugated plate heat exchangers (PHEs having three different corrugation angles of 300, 400 and 500. The plate heat exchangers have a length of 30 cm and a width of 10 cm with a spacing of 5 mm. Water and 20% glycerol solution are taken as test fluids and hot fluid is considered as heating medium. The wall temperatures are measured along the length of exchanger at seven different locations by means of thermocouples. The inlet and outlet temperatures of test fluid and hot fluid are measured by means of four more thermocouples. The experiments are conducted at a flowrate ranging from 0.5 lpm to 6 lpm with the test fluid. Film heat transfer coefficient and Nusselt number are determined from the experimental data. These values are compared with different corrugation angles. The effects of corrugation angles on heat transfer rates are discussed.

  1. Reflection of X-rays from a rough surface at extremely small grazing angles.

    Science.gov (United States)

    Wen, Mingwu; Kozhevnikov, Igor V; Wang, Zhanshan

    2015-09-21

    Peculiarities of X-ray diffraction from a rough surface at an extremely small grazing angle of an incident beam are theoretically studied. The interrelation of four diffraction channels (coherent reflectance, coherent transmittance, diffuse scattering in vacuum, and scattering into the matter depth) is analyzed for different limiting cases (large and small correlation length of roughness and large and extremely small grazing angle of incident radiation). Both the Debye-Waller and the Nevot-Croce factors are demonstrated to describe improperly the features of X-ray diffraction at extremely small grazing angles. More appropriate simple analytic expressions for the specular reflectivity and total integrated scattering in vacuum are obtained instead. Transformation of one limiting diffraction regime into another one with variation in the correlation length of roughness is discussed.

  2. Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein

    Directory of Open Access Journals (Sweden)

    Yusuke Kanematsu

    2016-01-01

    Full Text Available Photoactive yellow protein (PYP has a characteristic hydrogen bond (H bond between p-coumaric acid chromophore and Glu46, whose OH bond length has been observed to be 1.21 Å by the neutron diffraction technique [Proc. Natl. Acad. Sci. 106, 440–4]. Although it has been expected that such a drastic elongation of the OH bond could be caused by the quantum effect of the hydrogen nucleus, previous theoretical computations including the nuclear quantum effect have so far underestimated the bond length by more than 0.07 Å. To elucidate the origin of the difference, we performed a vibrational analysis of the H bond on potential energy curve with O…O distance of 2.47 Å on the equilibrium structure, and that with O…O distance of 2.56 Å on the experimental crystal structure. While the vibrationally averaged OH bond length for equilibrium structure was underestimated, the corresponding value for crystal structure was in reasonable agreement with the corresponding experimental values. The elongation of the O…O distance by the quantum mechanical or thermal fluctuation would be indispensable for the formation of a low-barrier hydrogen bond in PYP.

  3. Influence of inflow angle on flexible flap aerodynamic performance

    International Nuclear Information System (INIS)

    Zhao, H Y; Ye, Z; Li, Z M; Li, C

    2013-01-01

    Large scale wind turbines have larger blade lengths and weights, which creates new challenges for blade design. This paper selects NREL S809 airfoil, and uses the parameterized technology to realize the flexible trailing edge deformation, researches the dynamic aerodynamic characteristics in the process of continuous flexible deformation, analyses the influence of inflow angle on flexible flap aerodynamic performance, in order to further realize the flexible wind turbine blade design and provides some references for the active control scheme. The results show that compared with the original airfoil, proper trailing edge deformation can improve the lift coefficient, reduce the drag coefficient, and thereby more efficiently realize flow field active control. With inflow angle increases, dynamic lift-drag coefficient hysteresis loop shape deviation occurs, even turns into different shapes. Appropriate swing angle can improve the flap lift coefficient, but may cause early separation of flow. To improve the overall performance of wind turbine blades, different angular control should be used at different cross sections, in order to achieve the best performance

  4. Direct angle resolved photoemission spectroscopy and ...

    Indian Academy of Sciences (India)

    Keywords. Condensed matter physics; high-c superconductivity; electronic properties; photoemission spectroscopy; angle resolved photoemission spectroscopy; cuprates; films; strain; pulsed laser deposition.

  5. The qualitative criterion of transient angle stability

    DEFF Research Database (Denmark)

    Lyu, R.; Xue, Y.; Xue, F.

    2015-01-01

    In almost all the literatures, the qualitative assessment of transient angle stability extracts the angle information of generators based on the swing curve. As the angle (or angle difference) of concern and the threshold value rely strongly on the engineering experience, the validity and robust...... of these criterions are weak. Based on the stability mechanism from the extended equal area criterion (EEAC) theory and combining with abundant simulations of real system, this paper analyzes the criterions in most literatures and finds that the results could be too conservative or too optimistic. It is concluded...

  6. Graphite-to-metal bonding techniques

    International Nuclear Information System (INIS)

    Lindquist, L.O.; Mah, R.

    1977-11-01

    The results of various bonding methods to join graphite to different metals are reported. Graphite/metal bonds were tested for thermal flux limits and thermal flux cycling lifetimes. The most successful bond transferred a heat flux of 6.50 MW/m 2 in more than 500 thermal cycles. This bond was between pyrolytic graphite and copper with Ti-Cu-Sil as the bonding agent

  7. The "lotus effect" explained: two reasons why two length scales of topography are important.

    Science.gov (United States)

    Gao, Lichao; McCarthy, Thomas J

    2006-03-28

    Surfaces containing 4 x 8 x 40 microm staggered rhombus posts were hydrophobized using two methods. One, using a dimethyldichlorosilane reaction in the vapor phase, introduces a smooth modified layer, and the other, a solution reaction using methyltrichlorosilane, imparts a second (nanoscopic) length scale of topography. The smooth modified surface exhibits contact angles of thetaA/thetaR = 176 degrees /156 degrees . Arguments are made that the pinning of the receding contact line by the post tops (with thetaA/thetaR = 104 degrees /103 degrees ) is responsible for the hysteresis. The second level of topography raises the contact angles of the post tops and the macroscopic sample to theta(A)/theta(R) = >176 degrees />176 degrees and eliminates hysteresis. The increase in Laplace pressure due to the increase in the advancing contact angle of the post tops is a second reason that two length scales of topography are important.

  8. Bonded retainers--clinical reliability.

    Science.gov (United States)

    Segner, D; Heinrici, B

    2000-01-01

    Bonded retainers have become a very important retention appliance in orthodontic treatment. They are popular because they are considered reliable, independent of patient cooperation, highly efficient, easy to fabricate, and almost invisible. Of these traits, reliability is the subject of this clinical study. A total of 549 patients with retainers were analyzed with regard to wearing time, extension of the retainer, mean time between failures, operator, and age of patient. The average frequency of breakage or loss was 0.55 per retainer per year. This frequency was dependent primarily on the operator who bonded the retainer and on the extent of the retainer. If the upper canines were involved, reliability was lower. The majority of failures occurred during the first 3 to 6 months. The study showed that bonded retainers represent a highly efficient and reliable retention appliance suited to long-term use.

  9. EFFECTIVE CHEMICALLY BONDED BUILDING MATERIALS

    Directory of Open Access Journals (Sweden)

    Сергей Николаевич Золотухин

    2017-11-01

    Full Text Available Physical and physical-and-chemical preconditions for creation of the production technology of chemically bonded building materials and products based on phosphogypsum are presented. The methodology and production technology of chemically bonded lime-and-sandy phosphogypsum material (LSPM with the use of modern computerized differential scanning calorimetry are developed and offered. The structure of LSPM is examined. The conceptions of making building composites on the basis of dispersed materials are proved and updated. It was found out that at the definite thickness of water film on the surface of disperse materials, in the thermodynamically unstable state, in the presence of external fields, heightened temperatures and definite pH, cheap water-resistant chemically bonded building composites on the basis of dispersed materials can be made. The results of the LSPM studies showed that such material is effective for forming of low- and middle-quality wall small-piece blocks, partition slabs and bulkheads.

  10. Anterior segment changes after pharmacologic mydriasis using Pentacam and optical coherence tomography in angle closure suspects

    Directory of Open Access Journals (Sweden)

    Jing-Min Guo

    2015-10-01

    Full Text Available AIM:To compare the dynamic changes of anterior segment parameters especially iris morphology induced by pharmacologic mydriasis between angle closure suspects and normal controls.METHODS:The study group comprised 19 eyes of 19 angle closure suspects and 19 eyes of 19 age- and sex-matched normal open-angle eyes. Pentacam and optical coherence tomography measurements before and 30min after instillation of compound tropicamide eye drop were performed and compared. Biometric evaluations of iris tomography and anterior chamber angle were estimated by a customized image-processing software.RESULTS:Baseline axial length, iris cross sectional area and volume did not differ significantly between angle closure suspects and normal controls. Angle closure suspects had smaller pupil size, narrower anterior segment dimension and axial length, thinner iris with greater curve in comparison with normal controls. Pharmacologic mydriasis led to significant increments in iris thickness at 750 μm, anterior chamber depth and volume, whereas significant decrements in iris curve, cross sectional area and volume in both groups. Angle opening distance at 500 μm was increased significantly in normal controls (from 0.465±0.115 mm to 0.539±0.167 mm, P=0.009, but not in angle closure suspects (from 0.125±0.100 mm to 0.145±0.131 mm, P=0.326. Iris volume change per millimeter of pupil dilation (△IV/△PD decreased significantly less in angle closure suspects than normal controls (-2.47±1.33 mm2 vs -3.63±1.58 mm2, P=0.019. Linear regression analysis showed that the change of angle opening distance at 500 μm was associated most with the change of central anterior chamber depth (β=0.841, P=0.002 and △IV/△PD (β=0.028, P=0.002, followed by gender (β=0.062, P=0.032.CONCLUSION:Smaller iris volume decrement per millimeter of pupil dilation is related significantly with the less anterior angle opening in angle closure suspects after pharmacologic mydriasis. Dynamic

  11. Simultaneous bond degradation and bond formation during phenol-formaldehyde curing with wood

    Science.gov (United States)

    Daniel J. Yelle; John Ralph

    2016-01-01

    Bonding of wood using phenol–formaldehyde adhesive develops highly durable bonds. Phenol– formaldehyde is believed to form primary bonds with wood cell wall polymers (e.g., lignin). However, it is unclear how this adhesive interacts and bonds to lignin. Through wood solubilisation methodologies, earlywood and latewood bonded assemblies were characterized using two-...

  12. Electron transfer in pnicogen bonds.

    Science.gov (United States)

    Guan, Liangyu; Mo, Yirong

    2014-10-02

    As a new type of noncovalent interactions, pnicogen bond between a VA group element (N, P, and As) and an electron donor (Lewis base) has grabbed attention in recent several years. Here we employ the block-localized wave function (BLW) based energy decomposition scheme to probe the bonding nature in a series of substituted phosphines X(n)PH(3-n) complexed with ammonia. As the BLW method can derive the optimal monomer orbitals in a complex with the electron transfer among monomers quenched, we can effectively examine the HOMO-LUMO interaction in these pnicogen bonding systems. Among various energy components, electron transfer energy together with the polarization energy dominates the pnicogen bonding energy. Although usually it is assumed that the electron transfer from ammonia to substituted phosphines occurs in the form of n → σ*(XP) hyperconjugative interaction, we identify a kind of new pathway when X = NO2 and CN, i.e., n → dπ*, which results from the interaction between the π orbital of cyano or nitro substituent and d orbitals on P. But still this picture of electron transfer using a single pair of orbitals is greatly simplified, as the electron density difference (EDD) maps corresponding to the overall electron transfer processes show the accumulation of electron density on the P side opposite to the X-P bond, with insignificant or even negligible gain of electron density on the substituent group side. Thus, the EDD maps tend to support the concept of σ-hole in pnicogen bonds.

  13. Power-law phenomena in adhesive de-bonding

    Science.gov (United States)

    Kendall, Gay

    Acoustic emission (AE) was recorded during the peeling of pressure-sensitive adhesive (PSA) tapes from their surfaces. The viscous and non-linear behavior of PSA tapes produces significant energy dissipation in the form of adhesive fibril formation, elongation and final failure within the peel zone. AE generated during the peeling process corresponds to the final de-bonding event, in which elastic energy is rapidly released to the substrate. The recording and analyzing of AE generated during peeling is used here in a novel application for characterizing microscopic de-bonding events. Present results indicate that the distribution of AE event magnitudes have the form of power-laws and the power spectral densities have the form of flicker noise. Both power-law dependencies and flicker noise are recognized as consequences of SOC in homogeneous systems. A significant feature of power-law dependencies is the absence of any characteristic length or time scales. The present results, however, indicate that the interface is not homogeneous and that pre-existing surface conditions cause non-uniform adhesive bonding. This is heavily supported by the literature regarding the nature of engineering surfaces. Consequentially, Mandelbrot's fractal concepts were applied to characterize the heterogeneous adhesive interface, and to investigate the relation of interfacial structure with the power-law features of the PSA de-bonding process. It is concluded that fractally distributed variations in adhesive bond strengths at the PSA-glass interface produce the observed hyperbolic distributions in AE events. All the formalism of SOC: applies under this alternative explanation of PSA de-bonding phenomena because of the observed hyperbolic distributions of the AE data. It may be that the explanation based on an underlying fractal structure may be a more general explanation to power law and flicker noise phenomena than the SOC model for heterogeneous systems.

  14. A more informative approach for characterization of polymer monolithic phases: small angle neutron scattering/ultrasmall angle neutron scattering.

    Science.gov (United States)

    Ford, Kathleen M; Konzman, Brian G; Rubinson, Judith F

    2011-12-15

    Neutron scattering techniques have been used frequently to characterize geological specimens and to determine the structures of glasses and of polymers as solutions, suspensions, or melts. Little work has been reported on their application in determining polymers' structural properties relevant to separations. Here, we present a comparison of characterization results from nitrogen porosimetry and from combined small angle neutron scattering (SANS) and ultrasmall angle neutron scattering (USANS) experiments. We show that SANS is extremely sensitive to the pore characteristics. Both approaches can provide information about porosity and pore characteristics, but the neutron scattering techniques provide additional information in the form of the surface characteristics of the pores and their length scales. Fits of the scattering data show that cylindrical pores are present with diameters down to 0.6 μm and that, for length scales down to approxmately 20 Å, the material shows self-similar (fractal) slopes of -3.4 to -3.6. Comparison of these characteristics with other examples from the scattering literature indicate that further investigation of their meaning for chromatographic media is required.

  15. Why Bond Critical Points Are Not "Bond" Critical Points.

    Science.gov (United States)

    Shahbazian, Shant

    2017-12-28

    Equating (3,-1) critical points (CPs), derived from the topological analysis of the electron densities, to chemical bonds has triggered a lot of confusion in recent years. Part of this confusion stems from calling these CPs "bond" CPs (BCPs). While the origin of this terminology is traceable to the late seventies and beginning of eighties, when it sounded reasonable, new computational studies conducted on molecular electron densities cast serious doubt on the supposed universal equivalence between the chemical bonds and (3,-1) CPs. Herein, recent computational studies are briefly reviewed to demonstrate why (3,-1) CPs are not indicators of chemical bonds. It is discussed why this confusing terminology needs to be changed and reemphasized that (3,-1) CPs should be called "line" critical points (LCPs). The proposed terminology detaches the topological properties of molecular electron densities from any a priori chemical interpretation. Such detachment, if adopted by other authors, will hopefully prevent further misinterpretation of the data emerging from the quantum theory of atoms in molecules (QTAIM). © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Analysis Of Chemical Bonding Using Ab Initio Valence Bond Theory

    NARCIS (Netherlands)

    Engelberts, J.J.

    2017-01-01

    In this thesis, theoretical chemical research is presented in which the Valence Bond (VB) Theory plays a central role. For the last three chapters, the VB method is used, in combination with Magnetically Induced Ring Currents, to analyze the aromaticity of several conjugated molecules. The

  17. Mechanical Analysis of Stress Distribution in a Carbon Fiber-Reinforced Polymer Rod Bonding Anchor

    Directory of Open Access Journals (Sweden)

    Peng Feng

    2014-04-01

    Full Text Available This paper presents an elastic shear stress distribution theoretical model at the carbon fiber-reinforced polymer (CFRP-adhesive interface of a single-rod and a multi-rod straight-pipe bonding anchor. A comparison between theoretical and finite element analysis results reveals that the accuracy of the theory can be used to guide the preliminary design of CFRP rod bonding anchors. The mechanical performance of the inner cone bonding anchor for multi-rods are evaluated within different coefficients of friction and inner inclined angles. Numerical results indicate that the straight-parabolic inner cone bonding anchor has a significant effect on reducing the shear force at the loading end.

  18. Microstructural modifications in an explosively welded Ti/Ti clad material: I. Bonding interface

    Energy Technology Data Exchange (ETDEWEB)

    Nishida, M.; Chiba, A.; Imamura, K. (Kumamoto Univ. (Japan)); Minato, H.; Shudo, J. (Nippon Steel Corp., Kitakyushu (Japan) Daido Special Steel Corp., Nagoya (Japan))

    1993-03-01

    Microstructural modifications of the bonding interface in an explosively welded Ti/Ti clad material using the preset angle standoff configuration with various flyer plate speeds have been studied. Explosive welding was completed at flyer plate speed over 420 m/s. The wavelength and amplitude of the wavy interface increased with increasing flyer plate speed up to 1060 m/s. The planar interface was obtained at flyer plate speed of 1150 m/s. The trace of melting was observed at the bonding interface in the present experimental conditions. It is concluded that the melting layer is responsible for the bonding of explosively welded Ti/Ti clad materials. An anomaly hardening zone was formed at the bonding interface in the clad material welded at flyer plate speed of 1150 m/s. The origin of the observed anomalous hardening has also been discussed.

  19. Using a grating analyser for SEMSANS investigations in the very small angle range

    International Nuclear Information System (INIS)

    Strobl, M.; Wieder, F.; Duif, C.P.; Hilger, A.; Kardjilov, N.; Manke, I.; Bouwman, W.G.

    2012-01-01

    Spin-echo modulation small-angle neutron scattering (SEMSANS) is based on the detection of spatial beam modulation, which is induced by triangular spin echo precession regions and subsequent spin analyses. In order to detect such signal and exploit it for small angle scattering investigations neutron detection with sub-millimeter spatial resolution is required. Here an approach is reported where instead of a position sensitive detector an absorption grating is used to analyze the beam modulation stepwise. The spin-echo length scan in this case is performed by varying the sample-to-detector distance. The real space correlation functions of reference sample structures in the range 10 2 nm, i.e. giving rise to small-angle scattering in the very small-angle range, are recorded and analyzed successfully.

  20. Contact angles on a soft solid: from Young's law to Neumann's law.

    Science.gov (United States)

    Marchand, Antonin; Das, Siddhartha; Snoeijer, Jacco H; Andreotti, Bruno

    2012-12-07

    The contact angle that a liquid drop makes on a soft substrate does not obey the classical Young's relation, since the solid is deformed elastically by the action of the capillary forces. The finite elasticity of the solid also renders the contact angles differently from those predicted by Neumann's law, which applies when the drop is floating on another liquid. Here, we derive an elastocapillary model for contact angles on a soft solid by coupling a mean-field model for the molecular interactions to elasticity. We demonstrate that the limit of a vanishing elastic modulus yields Neumann's law or a variation thereof, depending on the force transmission in the solid surface layer. The change in contact angle from the rigid limit to the soft limit appears when the length scale defined by the ratio of surface tension to elastic modulus γ/E reaches the range of molecular interactions.

  1. Gaugings at angles from orientifold reductions

    International Nuclear Information System (INIS)

    Roest, Diederik

    2009-01-01

    We consider orientifold reductions to N= 4 gauged supergravity in four dimensions. A special feature of this theory is that different factors of the gauge group can have relative angles with respect to the electro-magnetic SL(2) symmetry. These are crucial for moduli stabilization and de Sitter vacua. We show how such gaugings at angles generically arise in orientifold reductions.

  2. Custom total occlusal convergence angle sticker fabrication.

    Science.gov (United States)

    Cho, Seok-Hwan; Nagy, William W

    2015-09-01

    This article describes a method of fabricating a custom total occlusal convergence angle sticker with photo editing software and label stickers. The custom total occlusal convergence angle sticker can help clinicians achieve an accurate degree of taper during axial wall reduction of tooth preparation. Copyright © 2015 Editorial Council for the Journal of Prosthetic Dentistry. Published by Elsevier Inc. All rights reserved.

  3. Practical evaluation of action-angle variables

    International Nuclear Information System (INIS)

    Boozer, A.H.

    1984-02-01

    A practical method is described for establishing action-angle variables for a Hamiltonian system. That is, a given nearly integrable Hamiltonian is divided into an exactly integrable system plus a perturbation in action-angle form. The transformation of variables, which is carried out using a few short trajectory integrations, permits a rapid determination of trajectory properties throughout a phase space volume

  4. Acute angle closure glaucoma following ileostomy surgery

    Directory of Open Access Journals (Sweden)

    Mariana Meirelles Lopes

    2015-02-01

    Full Text Available Angle-closure glaucoma can be induced by drugs that may cause pupillary dilatation. We report a case of a patient that developed bilateral angle closure glaucoma after an ileostomy surgery because of systemic atropine injection. This case report highlights the importance of a fast ophthalmologic evaluation in diseases with ocular involvement in order to make accurate diagnoses and appropriate treatments.

  5. Does acute passive stretching increase muscle length in children with cerebral palsy?

    Science.gov (United States)

    Theis, Nicola; Korff, Thomas; Kairon, Harvey; Mohagheghi, Amir A

    2013-01-01

    Children with spastic cerebral palsy experience increased muscle stiffness and reduced muscle length, which may prevent elongation of the muscle during stretch. Stretching performed either by the clinician, or children themselves is used as a treatment modality to increase/maintain joint range of motion. It is not clear whether the associated increases in muscle-tendon unit length are due to increases in muscle or tendon length. The purpose was to determine whether alterations in ankle range of motion in response to acute stretching were accompanied by increases in muscle length, and whether any effects would be dependent upon stretch technique. Eight children (6-14 y) with cerebral palsy received a passive dorsiflexion stretch for 5 × 20 s to each leg, which was applied by a physiotherapist or the children themselves. Maximum dorsiflexion angle, medial gastrocnemius muscle and fascicle lengths, and Achilles tendon length were calculated at a reference angle of 10 ° plantarflexion, and at maximum dorsiflexion in the pre- and post-stretch trials. All variables were significantly greater during pre- and post-stretch trials compared to the resting angle, and were independent of stretch technique. There was an approximate 10 ° increase in maximum dorsiflexion post-stretch, and this was accounted for by elongation of both muscle (0.8 cm) and tendon (1.0 cm). Muscle fascicle length increased significantly (0.6 cm) from pre- to post-stretch. The results provide evidence that commonly used stretching techniques can increase overall muscle, and fascicle lengths immediately post-stretch in children with cerebral palsy. © 2013.

  6. Solid angles III. The role of conformers in solid angle calculations

    CSIR Research Space (South Africa)

    White, D

    1995-06-14

    Full Text Available The values of the solid angles Omega for a range of commonly encountered ligands in organometallic chemistry (phosphines, phosphites, amines, arsines and cyclopentadienyl rings) have been determined. The solid angles were derived from a single...

  7. Can there be a multi-bond between noble gas and metal? A theoretical study of F2XeMoF2.

    Science.gov (United States)

    Gao, Kunqi; Sheng, Li

    2017-04-05

    A new noble gas compound containing a Xe-Mo double bond, F 2 XeMoF 2 , was theoretically constructed and studied based on DFT and ab initio calculations. The CCSD(T)-calculated Xe-Mo bond length of 2.518 Å was comparable to the standard value of 2.56 Å. The bonding energy (32.3 kcal mol -1 ) was even higher than that of the Xe-Au bond in the well-known XeAuF complex (24.1 kcal mol -1 ). The result of natural bond orbital (NBO) analysis indicates that there is a σ-bond and a π-bond between the Xe and Mo atoms in F 2 XeMoF 2 . The properties of the Xe-Mo double bond were also analyzed with the atoms in molecules (AIM) approach and natural resonance theory (NRT).

  8. Spectroscopic investigation and computational analysis of charge transfer hydrogen bonded reaction between 3-aminoquinoline with chloranilic acid in 1:1 stoichiometric ratio

    Science.gov (United States)

    Al-Ahmary, Khairia M.; Alenezi, Maha S.; Habeeb, Moustafa M.

    2015-10-01

    Charge transfer hydrogen bonded reaction between the electron donor (proton acceptor) 3-aminoquinoline with the electron acceptor (proton donor) chloranilic acid (H2CA) has been investigated experimentally and theoretically. The experimental work included the application of UV-vis spectroscopy to identify the charge transfer band of the formed complex, its molecular composition as well as estimating its formation constants in different solvent included acetonitrile (AN), methanol (MeOH), ethanol (EtOH) and chloroform (CHL). It has been recorded the presence of new absorption bands in the range 500-550 nm attributing to the formed complex. The molecular composition of the HBCT complex was found to be 1:1 (donor:acceptor) in all studied solvents based on continuous variation and photometric titration methods. In addition, the calculated formation constants from Benesi-Hildebrand equation recorded high values, especially in chloroform referring to the formation of stable HBCT complex. Infrared spectroscopy has been applied for the solid complex where formation of charge and proton transfer was proven in it. Moreover, 1H and 13C NMR spectroscopies were used to characterize the formed complex where charge and proton transfers were reconfirmed. Computational analysis included the use of GAMESS computations as a package of ChemBio3D Ultr12 program were applied for energy minimization and estimation of the stabilization energy for the produced complex. Also, geometrical parameters (bond lengths and bond angles) of the formed HBCT complex were computed and analyzed. Furthermore, Mullikan atomic charges, molecular potential energy surface, HOMO and LUMO molecular orbitals as well as assignment of the electronic spectra of the formed complex were presented. A full agreement between experimental and computational analysis has been found especially in the existence of the charge and proton transfers and the assignment of HOMO and LUMO molecular orbitals in the formed complex as

  9. Monitoring of desert dune topography by multi angle sensors

    Science.gov (United States)

    Yun, J.; Kim, J.; Choi, Y.; Yun, H.

    2011-12-01

    Nowadays, the sandy desert is rapidly expanding world widely and results in a lot of risks in the socio-econimical aspects as well as the anthropogenic activities. For example, the increasing occurrences of mineral dust storm which presumably originated from the sandy deserts in northwest China become a serious threat in human activities as well as public health over Far East Asian area as the interpretation by the MODIS analysis (Zhang et al., 2007) and the particle trajectory simulation with HYSPLYT (HYbrid Single-Particle Lagrangian Integrated Trajectory) (Kim et al., 2011) identified. Since the sand dune activity has been recognized as an essential indicator of the progressive desertification, it is important to establish the monitoring method for the variations of topographic properties by the dune activities such as local roughness. Thus it will provide the crucial data about the extent and the transition of sandy desert. For example, it is well known the aerodynamic roughness lengths Zo which can be driven from the specialized sensor such as POLDER (POLarization and Directionality of the Earth's Reflectances) is essential to understand desert dune characteristics. However, for the multi temporal observation of dune fields, the availability of data set to extract Zo is limited. Therefore, we employed MISR (Multi angle imaging Spectro Radiometer) image sequence to extract multi angle topographic parameters such as NDAI (Normalized Difference Angular Index) or the variation of radiance with the viewing geometry which are representing the characteristics of target desert topography instead of Zo. In our approach, NDAI were expanded to the all viewing angles and then compared over the target sandy desert and the surrounding land covers. It showed very strong consistencies according to the land cover type and especially over the dynamic dune fields. On the other hands, the variation of NDAIs of sandy desert combining with the metrological observations were

  10. Laser peripheral iridoplasty for angle-closure.

    Science.gov (United States)

    Ng, Wai Siene; Ang, Ghee Soon; Azuara-Blanco, Augusto

    2012-02-15

    Angle-closure glaucoma is a leading cause of irreversible blindness in the world. Treatment is aimed at opening the anterior chamber angle and lowering the IOP with medical and/or surgical treatment (e.g. trabeculectomy, lens extraction). Laser iridotomy works by eliminating pupillary block and widens the anterior chamber angle in the majority of patients. When laser iridotomy fails to open the anterior chamber angle, laser iridoplasty may be recommended as one of the options in current standard treatment for angle-closure. Laser peripheral iridoplasty works by shrinking and pulling the peripheral iris tissue away from the trabecular meshwork. Laser peripheral iridoplasty can be used for crisis of acute angle-closure and also in non-acute situations.   To assess the effectiveness of laser peripheral iridoplasty in the treatment of narrow angles (i.e. primary angle-closure suspect), primary angle-closure (PAC) or primary angle-closure glaucoma (PACG) in non-acute situations when compared with any other intervention. In this review, angle-closure will refer to patients with narrow angles (PACs), PAC and PACG. We searched CENTRAL (which contains the Cochrane Eyes and Vision Group Trials Register) (The Cochrane Library 2011, Issue 12), MEDLINE (January 1950 to January 2012), EMBASE (January 1980 to January 2012), Latin American and Caribbean Literature on Health Sciences (LILACS) (January 1982 to January 2012), the metaRegister of Controlled Trials (mRCT) (www.controlled-trials.com), ClinicalTrials.gov (www.clinicaltrials.gov) and the WHO International Clinical Trials Registry Platform (ICTRP) (www.who.int/ictrp/search/en). There were no date or language restrictions in the electronic searches for trials. The electronic databases were last searched on 5 January 2012. We included only randomised controlled trials (RCTs) in this review. Patients with narrow angles, PAC or PACG were eligible. We excluded studies that included only patients with acute presentations

  11. 76 FR 14746 - Surety Companies Acceptable on Federal Bonds Change in State of Incorporation; Western Bonding...

    Science.gov (United States)

    2011-03-17

    ... Fiscal Service Surety Companies Acceptable on Federal Bonds Change in State of Incorporation; Western Bonding Company; Western Insurance Company AGENCY: Financial Management Service, Fiscal Service... Bonding Company (NAIC 13191) and Western Insurance Company (NAIC 10008) have redomesticated from the state...

  12. Effects of silver nanoparticles on the bonding of three adhesive systems to fluorotic enamel.

    Science.gov (United States)

    Torres-Méndez, Fernando; Martinez-Castañon, Gabriel-Alejandro; Torres-Gallegos, Iranzihuatl; Zavala-Alonso, Norma-Verónica; Patiño-Marin, Nuria; Niño-Martínez, Nereyda; Ruiz, Facundo

    2017-05-31

    The objective was to evaluate the effect of adding silver nanoparticles into three commercial adhesive systems (Excite™, Adper Prompt L-Pop™ and AdheSE™). Nanoparticles were prepared by a chemical method then mixed with the commercial adhesive systems. This was later applied to the fluorotic enamel, and then micro-tensile bond strength, contact angle measurements and scanning electron microscopy observations were conducted. The commercial adhesive systems achieved the lowest micro-tensile bond strength (Excite™: 11.0±2.1, Adper Prompt L-Pop™: 14.0±5.4 and AdheSE™: 16.0±3.0 MPa) with the highest adhesive failure mode related with the highest contact angle (46.0±0.6º, 30.0±0.5º and 28.0±0.4º respectively). The bond strength achieved in all the experimental adhesive systems (19.0±5.4, 20.0±4.0 and 19.0±3.5 MPa respectively) was statistically higher (psilver nanoparticles in order to decrease the contact angle improve the adhesive system wetting and its bond strength.

  13. Essays on European bond markets

    NARCIS (Netherlands)

    Cheung, Y.C.

    2005-01-01

    This dissertation focused on a number of issues that are of importance in the current European bond market. In the past years, the fiscal policy of the Eurozone members, advances in the technology of trading platforms and the introduction of a single currency have reshaped the fixed income markets

  14. Analysis of Disulfide Bond Formation

    NARCIS (Netherlands)

    Braakman, Ineke; Lamriben, Lydia; van Zadelhoff, Guus; Hebert, Daniel N.

    2017-01-01

    In this unit, protocols are provided for detection of disulfide bond formation in cultures of intact cells and in an in vitro translation system containing isolated microsomes or semi-permeabilized cells. First, the newly synthesized protein of interest is biosynthetically labeled with radioactive

  15. Bonding in ZnSb

    DEFF Research Database (Denmark)

    Bjerg, Lasse; Madsen, Georg K. H.; Iversen, Bo Brummerstedt

    of the lowest conduction band have therefore been investigated. Electrons placed in the lowest conduction band are predicted to increase the bonding between second nearest neighbour atoms. This causes a lowering of the energy at special points in the first Brillouin zone. Thereby, the dispersion of the lowest...

  16. Adhesive bonding of wood materials

    Science.gov (United States)

    Charles B. Vick

    1999-01-01

    Adhesive bonding of wood components has played an essential role in the development and growth of the forest products industry and has been a key factor in the efficient utilization of our timber resource. The largest use of adhesives is in the construction industry. By far, the largest amounts of adhesives are used to manufacture building materials, such as plywood,...

  17. Weld bonding of stainless steel

    DEFF Research Database (Denmark)

    Santos, I. O.; Zhang, Wenqi; Goncalves, V.M.

    2004-01-01

    This paper presents a comprehensive theoretical and experimental investigation of the weld bonding process with the purpose of evaluating its relative performance in case of joining stainless steel parts, against alternative solutions based on structural adhesives or conventional spot-welding. Th...

  18. Breaking Rules–Making Bonds

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 21; Issue 1. Breaking Rules - Making Bonds. A G Samuelson. General Article Volume 21 Issue 1 January 2016 pp 43- ... Author Affiliations. A G Samuelson1. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bengaluru 560 012 ...

  19. dimensional architectures via hydrogen bonds

    Indian Academy of Sciences (India)

    Administrator

    However, the utilization of hydrogen bond supramolecular syn- thons in assembling metal–organic frameworks is relatively less explored area of research. The combi- nation of these two aspects is expected to result in more control over the network geometries and there- fore the properties. The aim of the present work is to.

  20. Limited flip angle MR imaging: Hemorrhagic applications

    International Nuclear Information System (INIS)

    Drayer, B.P.; Rigamonti, D.; Johnson, P.C.; Spetzler, R.F.; Keller, P.J.; Flom, R.A.; Bird, C.R.; Hodak, J.A.

    1987-01-01

    The authors studied 64 patients with hemorrhagic brain lesions, including vascular malformations (n = 29), hemorrhagic infarctions (n = 9), chronic slit hemorrhagic residua of hypertensive hematoma (n = 10), trauma (n = 8), and gliobastoma multiforme (n = 8). With a 1.5-T MR imaging system, 5-mm sections were obtained at a repetition time of 300 msec (or 500), an echo time of 12.3 msec (or 10 and 40), and a flip angle of 60 0 (or 20 0 ). The limited flip angle study was always extremely sensitive for the detection of hemosiderin. With multiple cavernous angiomas, additional small lesions (in five of 18 patients) were detected only with the limited flip angle technique. The hemosiderin-laden macrophage residua of hemorrhagic infarction and hypertensive hematoma were better seen on limited flip angle images than on T2-weighted spin-echo images. The detection of blood on limited flip angle images permitted the grading of glioma as glioblastoma multiforme

  1. Experimental study of crossing angle collision

    International Nuclear Information System (INIS)

    Chen, T.; Rice, D.; Rubin, D.; Sagan, D.; Tigner, M.

    1993-05-01

    The non-linear coupling due to the beam-beam interaction with crossing angle has been studied. The major effect of a small (∼12mrad) crossing angle is to excite 5Q x ±Q s =integer coupling resonance family on large amplitude particles, which results in bad lifetime. On the CESR, a small crossing angle (∼2.4mr) was created at the IP and a reasonable beam-beam tune-shift was achieved. The decay rate of the beam is measured as a function of horizontal tune with and without crossing angle. The theoretical analysis, simulation and experimental measurements have a good agreement. The resonance strength as a function of crossing angle is also measured

  2. Experimental study of crossing angle collision

    International Nuclear Information System (INIS)

    Chen, T.; Rice, D.; Rubin, D.; Sagan, D.; Tigner, M.

    1993-01-01

    The non-linear coupling due to the beam-beam interaction with crossing angle has been studied. The major effect of a small (∼12mrad) crossing angle is to excite 5Q x ±Q s =integer coupling resonance family on large amplitude particles, which results in bad lifetime. On the CESR, a small crossing angle (∼2.4mr) was created at the IP and a reasonable beam-beam tune-shift was achieved. The decay rate of the beam is measured as a function of horizontal tune with and without crossing angle. The theoretical analysis, simulation and experimental measurements have a good agreement. The resonance strength as a function of crossing angle is also measured

  3. The influence of plain bar on bond strength of geopolymer concrete

    Science.gov (United States)

    Dewi, Evrianti Syntia; Ekaputri, Januarti Jaya

    2017-06-01

    This paper presents some results of experimental study of bond strength of plain bar embedded in geopolymer concrete. Fly ash class F was used as a raw material activated with alkali solutions. The combination of 8 Molar of sodium hydroxide (NaOH) and sodium silicate (Na2SiO3) as alkali activators was examined in the mixture with ratio of 2.5 by weight. Nine cubical specimens with a size of 150 × 150 × 150 mm were prepared to measure bond strength and slip between reinforcement and concrete. The influential factors studied for the experimental investigation were the diameter of reinforcement bar, bond area, and concrete cover to diameter (c/d) of reinforcement. The result showed that the average bond strength decreased as the diameter of plain bar and bonded length were increased from 16 mm to 19 mm. However, the 12 mm showed the different result allegedly caused by the effect of bond area and the passive confined provided by the concrete. Based on several equations used to compare the bond strength, it is clear that deformed bar of 12 mm in diameter is potential to increase the bond strength.

  4. Bi-directional ultrasonic wave coupling to FBGs in continuously bonded optical fiber sensing.

    Science.gov (United States)

    Wee, Junghyun; Hackney, Drew; Bradford, Philip; Peters, Kara

    2017-09-01

    Fiber Bragg grating (FBG) sensors are typically spot-bonded onto the surface of a structure to detect ultrasonic waves in laboratory demonstrations. However, to protect the rest of the optical fiber from any environmental damage during real applications, bonding the entire length of fiber, called continuous bonding, is commonly done. In this paper, we investigate the impact of continuously bonding FBGs on the measured Lamb wave signal. In theory, the ultrasonic wave signal can bi-directionally transfer between the optical fiber and the plate at any adhered location, which could potentially produce output signal distortion for the continuous bonding case. Therefore, an experiment is performed to investigate the plate-to-fiber and fiber-to-plate signal transfer, from which the signal coupling coefficient of each case is theoretically estimated based on the experimental data. We demonstrate that the two coupling coefficients are comparable, with the plate-to-fiber case approximately 19% larger than the fiber-to-plate case. Finally, the signal waveform and arrival time of the output FBG responses are compared between the continuous and spot bonding cases. The results indicate that the resulting Lamb wave signal output is only that directly detected at the FBG location; however, a slight difference in signal waveform is observed between the two bonding configurations. This paper demonstrates the practicality of using continuously bonded FBGs for ultrasonic wave detection in structural health monitoring (SHM) applications.

  5. Effect of Silica fume and superplasticizer on steel-concrete bond

    International Nuclear Information System (INIS)

    Esfahani, M. R.

    2001-01-01

    This paper presents a study on the influence of silica fume and super plasticizer on bond strength. The study included tests of fifty short length pull-out specimens in five series. The effect of silica fume and super plasticizer on bond strength was evaluated separately by tests of specimens made of concretes with similar strengths but different admixtures. Test results showed that the addition of silica fume in the concrete mixture had not a negative effect on bond strength. Also, there was not a considerable decrease in bond strength of specimens made of concrete with super plasticizer. Comparing the measured bond strengths normalized with respect to the square root of the concrete compressive strength, it was seen that the normalized bond strength increased with the concrete strength. this result agrees with the model previously proposed by the author for local bond strength. For the specimens made of high strength concrete including silica fume and super plasticizer, the normalized bond strength did not increase with the concrete strength

  6. Joint angles of the ankle, knee, and hip and loading conditions during split squats.

    Science.gov (United States)

    Schütz, Pascal; List, Renate; Zemp, Roland; Schellenberg, Florian; Taylor, William R; Lorenzetti, Silvio

    2014-06-01

    The aim of this study was to quantify how step length and the front tibia angle influence joint angles and loading conditions during the split squat exercise. Eleven subjects performed split squats with an additional load of 25% body weight applied using a barbell. Each subject's movements were recorded using a motion capture system, and the ground reaction force was measured under each foot. The joint angles and loading conditions were calculated using a cluster-based kinematic approach and inverse dynamics modeling respectively. Increases in the tibia angle resulted in a smaller range of motion (ROM) of the front knee and a larger ROM of the rear knee and hip. The external flexion moment in the front knee/hip and the external extension moment in the rear hip decreased as the tibia angle increased. The flexion moment in the rear knee increased as the tibia angle increased. The load distribution between the legs changed squat execution was varied. Our results describing the changes in joint angles and the resulting differences in the moments of the knee and hip will allow coaches and therapists to adapt the split squat exercise to the individual motion and load demands of athletes.

  7. Stride angle as a novel indicator of running economy in well-trained runners.

    Science.gov (United States)

    Santos-Concejero, Jordan; Tam, Nicholas; Granados, Cristina; Irazusta, Jon; Bidaurrazaga-Letona, Iraia; Zabala-Lili, Jon; Gil, Susana M

    2014-07-01

    The main purpose of this study was to investigate the relationship between a novel biomechanical variable, the stride angle, and running economy (RE) in a homogeneous group of long-distance athletes. Twenty-five well-trained male runners completed 4-minute running stages on a treadmill at different set velocities. During the test, biomechanical variables such as stride angle, swing time, ground contact time, stride length, stride frequency, and the different sub-phases of ground contact were recorded using an optical measurement system. VO2 values at velocities below the lactate threshold were measured to calculate RE. Stride angle was negatively correlated with RE at every speed (p contact time and running performance according to the best 10-km race time (p ≤ 0.05, moderate and large effect sizes). Last, stride angle was correlated with ground contact time at every speed (p angle allows runners to minimize contact time during ground contact, whereby facilitating a better RE. Coaches and/or athletes may find stride angle a useful and easily obtainable measure to track and make alterations to running technique, because changes in stride angle may influence the energy cost of running and lead to improved performance.

  8. Aluminum-phosphorus triple bonds: Do substituents make Altbnd6 P synthetically accessible?

    Science.gov (United States)

    Lu, Jia-Syun; Yang, Ming-Chung; Su, Ming-Der

    2017-10-01

    The effect of substitution on the potential energy surfaces of triple-bonded RAltbnd6 PR (R = F, OH, H, CH3, SiH3, SiMe(SitBu3)2, SiiPrDis2, Tbt (C6H2-2,4,6-{CH(SiMe3)2}3), and Ar∗ (C6H3-2,6-(C6H2-2,4,6-i-Pr3)2)) compounds was investigated by using the theoretical methods (i.e., M06-2X/Def2-TZVP, B3PW91/Def2-TZVP, B3LYP/LANL2DZ+dp, and CCSD(T)). The theoretical examinations reveal that all of the triple-bonded RAltbnd6 PR species prefer to adopt a bent form with a roughly perpendicular bond angle (∠ Al-P-R). In addition, the theoretical evidence demonstrates that only the bulkier substituents can efficiently stabilize the central Altbnd6 P triple bond. Moreover, the theoretical analyses (the natural bond orbital, the natural resonance theory, and the charge decomposition analysis) indicate that the bonding characters of the triply bonded RAltbnd6 PR molecules should be described as R‧Al

  9. Non-silicon substrate bonding mediated by poly(dimethylsiloxane) interfacial coating

    Science.gov (United States)

    Zhang, Hainan; Lee, Nae Yoon

    2015-02-01

    In this paper, we introduce a simple and robust strategy for bonding poly(dimethylsiloxane) (PDMS) with various thermoplastic substrates to fabricate a thermoplastic-based closed microfluidic device and examine the feasibility of using the proposed method for realizing plastic-plastic bonding. The proposed bonding strategy was realized by first coating amine functionality on an oxidized thermoplastic surface. Next, the amine-functionalized surface was reacted with a monolayer of low-molecular-weight PDMS, terminated with epoxy functionality, by forming a robust amine-epoxy bond. Both the PDMS-coated thermoplastic and PDMS were then oxidized and permanently assembled at 25 °C under a pressure of 0.1 MPa for 15 min, resulting in PDMS-like surfaces on all four inner walls of the microchannel. Surface characterizations were conducted, including water contact angle measurement, X-ray photoelectron spectroscopy (XPS), and fluorescence measurement, to confirm the successful coating of the thin PDMS layer on the plastic surface, and the bond strength was analyzed by conducting a peel test, burst test, and leakage test. Using the proposed method, we could successfully bond various thermoplastics such as poly(methylmethacrylate) (PMMA), polycarbonate (PC), polystyrene (PS), and poly(ethylene terephthalate) (PET) with PDMS without the collapse or deformation of the microchannel, and the proposed method was successfully extended to the bonding of two thermoplastics, PMMA, and PC.

  10. A novel bonding method for large scale poly(methyl methacrylate) micro- and nanofluidic chip fabrication

    Science.gov (United States)

    Qu, Xingtian; Li, Jinlai; Yin, Zhifu

    2018-04-01

    Micro- and nanofluidic chips are becoming increasing significance for biological and medical applications. Future advances in micro- and nanofluidics and its utilization in commercial applications depend on the development and fabrication of low cost and high fidelity large scale plastic micro- and nanofluidic chips. However, the majority of the present fabrication methods suffer from a low bonding rate of the chip during thermal bonding process due to air trapping between the substrate and the cover plate. In the present work, a novel bonding technique based on Ar plasma and water treatment was proposed to fully bond the large scale micro- and nanofluidic chips. The influence of Ar plasma parameters on the water contact angle and the effect of bonding conditions on the bonding rate and the bonding strength of the chip were studied. The fluorescence tests demonstrate that the 5 × 5 cm2 poly(methyl methacrylate) chip with 180 nm wide and 180 nm deep nanochannels can be fabricated without any block and leakage by our newly developed method.

  11. String matching with variable length gaps

    DEFF Research Database (Denmark)

    Bille, Philip; Gørtz, Inge Li; Vildhøj, Hjalte Wedel

    2012-01-01

    We consider string matching with variable length gaps. Given a string T and a pattern P consisting of strings separated by variable length gaps (arbitrary strings of length in a specified range), the problem is to find all ending positions of substrings in T that match P. This problem is a basic...

  12. Heparin's solution structure determined by small-angle neutron scattering.

    Science.gov (United States)

    Rubinson, Kenneth A; Chen, Yin; Cress, Brady F; Zhang, Fuming; Linhardt, Robert J

    2016-12-01

    Heparin is a linear, anionic polysaccharide that is widely used as a clinical anticoagulant. Despite its discovery 100 years ago in 1916, the solution structure of heparin remains unknown. The solution shape of heparin has not previously been examined in water under a range of concentrations, and here is done so in D2 O solution using small-angle neutron scattering (SANS). Solutions of 10 kDa heparin-in the millimolar concentration range-were probed with SANS. Our results show that when sodium concentrations are equivalent to the polyelectrolyte's charge or up to a few hundred millimoles higher, the molecular structure of heparin is compact and the shape could be well modeled by a cylinder with a length three to four times its diameter. In the presence of molar concentrations of sodium, the molecule becomes extended to nearly its full length estimated from reported X-ray measurements on stretched fibers. This stretched form is not found in the presence of molar concentrations of potassium ions. In this high-potassium environment, the heparin molecules have the same shape as when its charges were mostly protonated at pD ≈ 0.5, that is, they are compact and approximately half the length of the extended molecules. © 2016 Wiley Periodicals, Inc.

  13. Strength of Bond Covenants and Bond Assessment Framework

    Directory of Open Access Journals (Sweden)

    Noel Yahanpath

    2012-06-01

    Full Text Available We examine bond covenants of 29 New Zealand bond issues between 2001 and 2007.Results from the study indicate that protection provided for bondholders is weak and limited.On average, only 2-3 types of covenants are embedded with the issues and only 27% of thesecovenants provide full protection to the bondholders. However, bondholders are not compensated for taking the additional risk. We propose an alternative assessment framework that directly assesses the level of protection offered to bondholders. We calculate thecovenant quality score for the issues and classify them into four levels of protection: very high protection, moderate, low and very low. Recent legislative changes will go some way towards improving investor protection and confidence, but the effect is yet to be seen. This proposed scoring framework can be used by potential investors to complement the traditional credit ratings when making their investment decisions.

  14. Modified angle's classification for primary dentition

    Directory of Open Access Journals (Sweden)

    Kaushik Narendra Chandranee

    2017-01-01

    Full Text Available Aim: This study aims to propose a modification of Angle's classification for primary dentition and to assess its applicability in children from Central India, Nagpur. Methods: Modification in Angle's classification has been proposed for application in primary dentition. Small roman numbers i/ii/iii are used for primary dentition notation to represent Angle's Class I/II/III molar relationships as in permanent dentition, respectively. To assess applicability of modified Angle's classification a cross-sectional preschool 2000 children population from central India; 3–6 years of age residing in Nagpur metropolitan city of Maharashtra state were selected randomly as per the inclusion and exclusion criteria. Results: Majority 93.35% children were found to have bilateral Class i followed by 2.5% bilateral Class ii and 0.2% bilateral half cusp Class iii molar relationships as per the modified Angle's classification for primary dentition. About 3.75% children had various combinations of Class ii relationships and 0.2% children were having Class iii subdivision relationship. Conclusions: Modification of Angle's classification for application in primary dentition has been proposed. A cross-sectional investigation using new classification revealed various 6.25% Class ii and 0.4% Class iii molar relationships cases in preschool children population in a metropolitan city of Nagpur. Application of the modified Angle's classification to other population groups is warranted to validate its routine application in clinical pediatric dentistry.

  15. Small angle neutron scattering of micro- and nanostructured materials

    International Nuclear Information System (INIS)

    Trinker, M.

    2006-05-01

    In this work studies of micro- and nanostructured materials by means of neutron scattering techniques are presented. The first part contains the theory of neutron scattering by structures in condensed matter necessary for the understanding of the experimental results. The method of small angle neutron scattering (SANS) is applied to a sample of highly irradiated SiC/SiCf composite. These materials play an important role in concepts for future fusion reactors. Radiation induced structural changes after high-dose irradiation in the spallation target of the SINQ neutron source, Switzerland, are analyzed. For testing instruments and methods used in ultra-small angle neutron scattering (USANS) artificial microstructured samples fabricated from silicon are particularly suitable. Because of the known structure parameters and the model-like character of such samples the performance of the instruments involved and the models used for interpretation of the scattering data can be tested. The development and fabrication of a series of such silicon gratings at the Center for Micro- and Nanostructures (ZMNS) of the Vienna University of Technology are described. The following USANS measurements at the instrument S18 of the Institute Laue-Langevin, Grenoble, which is run by the Atomic Institute of the Austrian Universities, and the instrument itself are presented. Subsequently the results are compared to those of the newly developed spinecho small angle neutron scattering technique (SESANS) at the Delft University of Technology. The complementarity of both techniques is demonstrated by means of the scattering data obtained from the silicon gratings. A method for the direct reconstruction of one-dimensional scattering length density distributions is applied to the USANS scattering data of the silicon microstructures. The results are compared to those obtained from scanning electron microscopy and the applicability of the method to USANS scattering data for the reconstruction of one

  16. Bond strength of cementitious borehole plugs in welded tuff

    International Nuclear Information System (INIS)

    Akgun, H.; Daemen, J.J.K.

    1991-02-01

    Axial loads on plugs or seals in an underground repository due to gas, water pressures and temperature changes induced subsequent to waste and plug emplacement lead to shear stresses at the plug/rock contact. Therefore, the bond between the plug and rock is a critical element for the design and effectiveness of plugs in boreholes, shafts or tunnels. This study includes a systematic investigation of the bond strength of cementitious borehole plugs in welded tuff. Analytical and numerical analysis of borehole plug-rock stress transfer mechanics is performed. The interface strength and deformation are studied as a function of Young's modulus ratio of plug and rock, plug length and rock cylinder outside-to-inside radius ratio. The tensile stresses in and near an axially loaded plug are analyzed. The frictional interface strength of an axially loaded borehole plug, the effect of axial stress and lateral external stress, and thermal effects are also analyzed. Implications for plug design are discussed. The main conclusion is a strong recommendation to design friction plugs in shafts, drifts, tunnels or boreholes with a minimum length to diameter ratio of four. Such a geometrical design will reduce tensile stresses in the plug and in the host rock to a level which should minimize the risk of long-term deterioration caused by excessive tensile stresses. Push-out tests have been used to determine the bond strength by applying an axial load to cement plugs emplaced in boreholes in welded tuff cylinders. A total of 130 push-out tests have been performed as a function of borehole size, plug length, temperature, and degree of saturation of the host tuff. The use of four different borehole radii enables evaluation of size effects. 119 refs., 42 figs., 20 tabs

  17. Cooperativity in Surface Bonding and Hydrogen Bonding of Water and Hydroxyl at Metal Surfaces

    DEFF Research Database (Denmark)

    Schiros, T.; Ogasawara, H.; Naslund, L. A.

    2010-01-01

    of the mixed phase at metal surfaces. The surface bonding can be considered to be similar to accepting a hydrogen bond, and we can thereby apply general cooperativity rules developed for hydrogen-bonded systems. This provides a simple understanding of why water molecules become more strongly bonded...... to the surface upon hydrogen bonding to OH and why the OH surface bonding is instead weakened through hydrogen bonding to water. We extend the application of this simple model to other observed cooperativity effects for pure water adsorption systems and H3O+ on metal surfaces.......We examine the balance of surface bonding and hydrogen bonding in the mixed OH + H2O overlayer on Pt(111), Cu(111), and Cu(110) via density functional theory calculations. We find that there is a cooperativity effect between surface bonding and hydrogen bonding that underlies the stability...

  18. Effect of pressure on hydrogen bonding in glycerol: A molecular dynamics investigation

    Science.gov (United States)

    Root, Leslie J.; Berne, B. J.

    1997-09-01

    We report results of a molecular dynamics study of liquid glycerol at the experimental density and at a series of elevated densities corresponding in our model to pressures of up to 0.7 GPa. We find that the degree of hydrogen bonding increases with increasing pressure over the range studied, and that the width of the hydrogen bond angle distribution increases with increasing pressure. The relevance to the experimental finding by Cook et al. [R. L. Cook, H. E. King, C. A. Herbst, and D. R. Herschbach, J. Chem. Phys. 100, 5178 (1994)] that the fragility of glycerol increases with increasing pressure is discussed.

  19. Laser Surface Preparation for Adhesive Bonding of Ti-6Al-4V

    Science.gov (United States)

    Belcher, Marcus A.; List, Martina S.; Wohl, Christopher J.; Ghose, Sayata; Watson, Kent A.; Hopkins, John W.; Connell, John W.

    2010-01-01

    Adhesively bonded structures are potentially lighter in weight than mechanically fastened ones, but existing surface treatments are often considered unreliable. Two main problems in achieving reproducible and durable adhesive bonds are surface contamination and variability in standard surface preparation techniques. In this work three surface pretreatments were compared: laser etching with and without grit blasting and conventional Pasa-Jell treatment. Ti-6Al-4V surfaces were characterized by contact angle goniometry, optical microscopy, and X-ray photoelectron spectroscopy (XPS). Laser -etching was found to produce clean surfaces with precisely controlled surface topographies and PETI-5 lap shear strengths and durabilities were equivalent to those produced with Pasa-Jell.

  20. Patellar angle in Osgood-Schlatter disease.

    Science.gov (United States)

    Sen, R K; Sharma, L R; Thakur, S R; Lakhanpal, V P

    1989-02-01

    A new patellar angle is described in lateral radiographs of the knee joint. One line is drawn along the articular surface of the patella and another from the end of the inferior articular cartilage to the patellar apex. The angle formed by these two lines averaged 33 degrees in 68 knees joints afflicted with Osgood-Schlatter disease and 47 degrees in 71 age-matched controls and 198 adult controls. The small angle in Osgood-Schlatter disease is proposed to be an important factor in the pathogenesis of the traction apophysitis.

  1. Computing angle of arrival of radio signals

    Science.gov (United States)

    Borchardt, John J.; Steele, David K.

    2017-11-07

    Various technologies pertaining to computing angle of arrival of radio signals are described. A system that is configured for computing the angle of arrival of a radio signal includes a cylindrical sheath wrapped around a cylindrical object, where the cylindrical sheath acts as a ground plane. The system further includes a plurality of antennas that are positioned about an exterior surface of the cylindrical sheath, and receivers respectively coupled to the antennas. The receivers output measurements pertaining to the radio signal. A processing circuit receives the measurements and computes the angle of arrival of the radio signal based upon the measurements.

  2. One hundred years of Lewis Chemical Bond!

    Indian Academy of Sciences (India)

    2016-09-20

    , it did not take long for chemists to realize that noble gases can form bonds with other elements, under appropriate conditions. Hydrogen bonding is discussed in articles by Banerjee, Bhattacharya and Chakraborty; Karir, ...

  3. Manufacturing study of beryllium bonded structures

    International Nuclear Information System (INIS)

    Onozuka, M.; Hirai, S.; Kikuchi, K.; Oda, Y.; Shimizu, K.

    2004-01-01

    Manufacturing study has been conducted on Be-bonded structures employed in the first-wall panel of the blanket system for the ITER. For Be tiles bonded to the Cu-Cr-Zr alloy heat sink with stainless-steel cooling pipes, a one-axis hot press with two heating process has been used to bond the three materials. First, Cu-alloy and SS materials are bonded diffusively. Then, Be tiles are bonded to the pre-bonded structure under 20 MPa and at 560 degree C. An Al-Si base interlayer has been used to bond Be to the Cu-Alloy. Because of the limited heat processes using a conventional hot press, the manufacturing cost can be minimized. Using the above bonding techniques, a partial mockup of a blanket first-wall panel with 16 Be tiles (with 50 mm in size) has been successfully manufactured. (author)

  4. 40 CFR 280.98 - Surety bond.

    Science.gov (United States)

    2010-07-01

    ...: Performance Bond Date bond executed: Period of coverage: Principal: [legal name and business address of owner...) shall not be discharged by any payment or succession of payments hereunder, unless and until such...

  5. A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds.

    Science.gov (United States)

    Wang, Changwei; Danovich, David; Shaik, Sason; Mo, Yirong

    2017-04-11

    Typical hydrogen and halogen bonds exhibit red-shifts of their vibrational frequencies upon the formation of hydrogen and halogen bonding complexes (denoted as D···Y-A, Y = H and X). The finding of blue-shifts in certain complexes is of significant interest, which has led to numerous studies of the origins of the phenomenon. Because charge transfer mixing (i.e., hyperconjugation in bonding systems) has been regarded as one of the key forces, it would be illuminating to compare the structures and vibrational frequencies in bonding complexes with the charge transfer effect "turned on" and "turned off". Turning off the charge transfer mixing can be achieved by employing the block-localized wave function (BLW) method, which is an ab initio valence bond (VB) method. Further, with the BLW method, the overall stability gained in the formation of a complex can be analyzed in terms of a few physically meaningful terms. Thus, the BLW method provides a unified and physically lucid way to explore the nature of red- and blue-shifting phenomena in both hydrogen and halogen bonding complexes. In this study, a direct correlation between the total stability and the variation of the Y-A bond length is established based on our BLW computations, and the consistent roles of all energy components are clarified. The n(D) → σ*(Y-A) electron transfer stretches the Y-A bond, while the polarization due to the approach of interacting moieties reduces the HOMO-LUMO gap and results in a stronger orbital mixing within the YA monomer. As a consequence, both the charge transfer and polarization stabilize bonding systems with the Y-A bond stretched and red-shift the vibrational frequency of the Y-A bond. Notably, the energy of the frozen wave function is the only energy component which prefers the shrinking of the Y-A bond and thus is responsible for the associated blue-shifting. The total variations of the Y-A bond length and the corresponding stretching vibrational frequency are thus

  6. Modeling single molecule junction mechanics as a probe of interface bonding

    Science.gov (United States)

    Hybertsen, Mark S.

    2017-03-01

    Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of an ensemble of nanoscale junction structures. This paper focuses on the relationship between the measured force extension characteristics including bond rupture and the properties of the interface bonds in the junction. A set of exemplary model junction structures has been analyzed using density functional theory based calculations to simulate the adiabatic potential surface that governs the junction elongation. The junction structures include representative molecules that bond to the electrodes through amine, methylsulfide, and pyridine links. The force extension characteristics are shown to be most effectively analyzed in a scaled form with maximum sustainable force and the distance between the force zero and force maximum as scale factors. Widely used, two parameter models for chemical bond potential energy versus bond length are found to be nearly identical in scaled form. Furthermore, they fit well to the present calculations of N-Au and S-Au donor-acceptor bonds, provided no other degrees of freedom are allowed to relax. Examination of the reduced problem of a single interface, but including relaxation of atoms proximal to the interface bond, shows that a single-bond potential form renormalized by an effective harmonic potential in series fits well to the calculated results. This allows relatively accurate extraction of the interface bond energy. Analysis of full junction models shows cooperative effects that go beyond the mechanical series inclusion of the second bond in the junction, the spectator bond that does not rupture. Calculations for a series of diaminoalkanes as a function of molecule length indicate that the most important cooperative effect is due to the interactions between the dipoles induced by the donor

  7. Assemblies of cytosine within H-bonded network of adipic acid and citric acid

    Science.gov (United States)

    Das, Babulal; Baruah, Jubaraj B.

    2011-08-01

    Adipic acid binds to cytosine to form H-bonded discrete cytosine-cytosinium assemblies embedded in 1D infinite chain of adipic acid, whereas citric acid stabilizes trimeric cytosine-cytosinium assemblies having length of 19.44 Å stabilized between layered structures of citric acid molecules.

  8. Bond graph modeling of centrifugal compression systems

    OpenAIRE

    Uddin, Nur; Gravdahl, Jan Tommy

    2015-01-01

    A novel approach to model unsteady fluid dynamics in a compressor network by using a bond graph is presented. The model is intended in particular for compressor control system development. First, we develop a bond graph model of a single compression system. Bond graph modeling offers a different perspective to previous work by modeling the compression system based on energy flow instead of fluid dynamics. Analyzing the bond graph model explains the energy flow during compressor surge. Two pri...

  9. Tetraalkylammonium Salts as Hydrogen-Bonding Catalysts

    OpenAIRE

    Shirakawa, Seiji; Liu, Shiyao; Kaneko, Shiho; Kumatabara, Yusuke; Fukuda, Airi; Omagari, Yumi; Maruoka, Keiji

    2015-01-01

    Although the hydrogen-bonding ability of the α hydrogen atoms on tetraalkylammonium salts is often discussed with respect to phase-transfer catalysts, catalysis that utilizes the hydrogen-bond-donor properties of tetraalkylammonium salts remains unknown. Herein, we demonstrate hydrogen-bonding catalysis with newly designed tetraalkylammonium salt catalysts in Mannich-type reactions. The structure and the hydrogen-bonding ability of the new ammonium salts were investigated by X-ray diffraction...

  10. Intercalation chemistry and chemical bonding

    Science.gov (United States)

    Hagenmuller, Paul

    In contrast to amphoteric graphite, the layer-type oxides or chalcogenides generally play the role of acceptors in chemical or electrochemical intercalation reactions. Due to the more ionic character of the MO bonds, the structural evolution of the oxides may usually be explained on hand of electrostatic considerations, or in terms of cation oxido-reduction. For the more covalent chalcogenides, the occupancy of higher energy levels in the band structure by the transferred electrons constitute mostly a prevailing factor, giving rise to structural changes but also to modifications of the physical properties. The ionic character of the MO bonds accounts for the strong tendency of the oxides to undergo 2D→3D transformations as a result of intercalation processes. Such features are determining for the choice of the electrode materials for lithium-ion batteries as far as users require high electrode capacity, stability, and cyclability.

  11. Structure and bonding in clusters

    International Nuclear Information System (INIS)

    Kumar, V.

    1991-10-01

    We review here the recent progress made in the understanding of the electronic and atomic structure of small clusters of s-p bonded materials using the density functional molecular dynamics technique within the local density approximation. Starting with a brief description of the method, results are presented for alkali metal clusters, clusters of divalent metals such as Mg and Be which show a transition from van der Waals or weak chemical bonding to metallic behaviour as the cluster size grows and clusters of Al, Sn and Sb. In the case of semiconductors, we discuss results for Si, Ge and GaAs clusters. Clusters of other materials such as P, C, S, and Se are also briefly discussed. From these and other available results we suggest the possibility of unique structures for the magic clusters. (author). 69 refs, 7 figs, 1 tab

  12. Comparative evaluation of effect of laser on shear bond strength of ceramic bonded with two base metal alloys: an in-vitro study.

    Science.gov (United States)

    Deepak, K; Ahila, S C; Muthukumar, B; Vasanthkumar, M

    2013-01-01

    The most common clinical failure in metal ceramic restoration is at the ceramo-metal interface. For the clinical longevity, metal-ceramic prostheses must have satisfactory bond strength between metal and ceramic. The aim of this study is to evaluate the effect of Laser etching on shear bond strength between base metal alloys and ceramic. A total of 60 specimens were made (Base 5 mm diameter and 1 mm thickness, step with 4 mm diameter and 4 mm in length). They were divided into three groups. Group A-control, Group B-sand blasting, and Group C-laser etching. The Surface morphology, surface roughness, and wettability of the specimens were observed under scanning electron microscope (SEM) Ceramic application was carried out layer by layer for an optimal height of 4 mm. The shear bond strength test was performed using a universal testing machine and the nature of the fracture was examined under SEM. The mean shear bond strength values for laser etched (Group C) Nickel-chromium (Ni-Cr) alloy bonded with ceramic was (49.12 ± 7.12 MPa) and ceramic bonded with Cobalt-chromium (Co-Cr) was (50.04 ± 4.27 MPa), sand blasted (Group B) Ni-Cr alloy bonded with ceramic was (26.00 ± 5.22 MPa), and ceramic bonded with Co-Cr was 24.54 ± 4.78 MPa. The SEM image after debonding showed 10% of adhesive failure and 70% cohesive failure and 20% of both adhesive and cohesive failure for Laser etching. However, there was no significant difference in the values of shear bond strength between the two base metal alloys in Group C. The s hear bond strength between ceramic bonded with Ni-Cr alloys using the Laser etching as surface treatment was 49.12 ± 7.12 MPa and for Co-Cr alloys 50.04 ± 4.27 MPa. Laser surface treatment produces an excellent surface roughness and achieved good shear bond strength values and aid in achieving a better bond strength between metals and ceramic.

  13. Comparative evaluation of effect of laser on shear bond strength of ceramic bonded with two base metal alloys: An in-vitro study

    Directory of Open Access Journals (Sweden)

    K Deepak

    2013-01-01

    Full Text Available The most common clinical failure in metal ceramic restoration is at the ceramo-metal interface. For the clinical longevity, metal-ceramic prostheses must have satisfactory bond strength between metal and ceramic. Aim and Objective: The aim of this study is to evaluate the effect of Laser etching on shear bond strength between base metal alloys and ceramic. Materials and Methods: A total of 60 specimens were made (Base 5 mm diameter and 1 mm thickness, step with 4 mm diameter and 4 mm in length. They were divided into three groups. Group A-control, Group B-sand blasting, and Group C-laser etching. The Surface morphology, surface roughness, and wettability of the specimens were observed under scanning electron microscope (SEM Ceramic application was carried out layer by layer for an optimal height of 4 mm. The shear bond strength test was performed using a universal testing machine and the nature of the fracture was examined under SEM. Results: The mean shear bond strength values for laser etched (Group C Nickel-chromium (Ni-Cr alloy bonded with ceramic was (49.12 ± 7.12 MPa and ceramic bonded with Cobalt-chromium (Co-Cr was (50.04 ± 4.27 MPa, sand blasted (Group B Ni-Cr alloy bonded with ceramic was (26.00 ± 5.22 MPa, and ceramic bonded with Co-Cr was 24.54 ± 4.78 MPa. The SEM image after debonding showed 10% of adhesive failure and 70% cohesive failure and 20% of both adhesive and cohesive failure for Laser etching. However, there was no significant difference in the values of shear bond strength between the two base metal alloys in Group C. Conclusion: The s hear bond strength between ceramic bonded with Ni-Cr alloys using the Laser etching as surface treatment was 49.12 ± 7.12 MPa and for Co-Cr alloys 50.04 ± 4.27 MPa. Laser surface treatment produces an excellent surface roughness and achieved good shear bond strength values and aid in achieving a better bond strength between metals and ceramic.

  14. (15)N and (1)H Solid-State NMR Investigation of a Canonical Low-Barrier Hydrogen-Bond Compound: 1,8-Bis(dimethylamino)naphthalene.

    Science.gov (United States)

    White, Paul B; Hong, Mei

    2015-09-03

    Strong or low-barrier hydrogen bonds have often been proposed in proteins to explain enzyme catalysis and proton-transfer reactions. So far (1)H chemical shifts and scalar couplings have been used as the main NMR spectroscopic signatures for strong H-bonds. In this work, we report simultaneous measurements of (15)N and (1)H chemical shifts and N-H bond lengths by solid-state NMR in (15)N-labeled 1,8-bis(dimethylamino)naphthalene (DMAN), which contains a well-known strong NHN H-bond. We complexed DMAN with three different counteranions to examine the effects of the chemical environment on the H-bond lengths and chemical shifts. All three DMAN compounds exhibit significantly elongated N-H distances compared to the covalent bond length, and the (1)H(N) chemical shifts are larger than ∼17 ppm, consistent with strong NHN H-bonds in the DMAN cation. However, the (15)N and (1)H chemical shifts and the precise N-H distances differ among the three compounds, and the (15)N chemical shifts show opposite dependences on the proton localization from the general trend in organic compounds, indicating the significant effects of the counteranions on the electronic structure of the H-bond. These data provide useful NMR benchmarks for strong H-bonds and caution against the sole reliance on chemical shifts for identifying strong H-bonds in proteins since neighboring side chains can exert influences on chemical shifts similar to those of the bulky organic anions in DMAN. Instead, N-H bond lengths should be measured, in conjunction with chemical shifts, as a more fundamental parameter of H-bond strength.

  15. Small angle scattering of X radiation and slow neutrons in structural analyses of amorphous solids

    International Nuclear Information System (INIS)

    Kostorz, G.

    1980-01-01

    Small angle scattering of x radiation and slow neutrons allows to detect inhomogeneities of the dimension of ten to some thousands of Angstroem by the difference in the scattering length density. The progress made during recent years in the development of apparatusses has created the possibility of solving very complicated problems. A first outline shows that in separation processes as well as in investigating extended defects the method of small angle scattering may provide valuable contributions to the analysis of the non-crystalline state

  16. Are Stock and Corporate Bond Markets Integrated?

    NARCIS (Netherlands)

    van Zundert, J.; Driessen, Joost

    2017-01-01

    This study explores the cross-sectional integration of stock and corporate bond markets by comparing a firm’s expected stock return, as implied by corporate bond spreads, to its realized stock return. We compute expected corporate bond returns by correcting credit spreads for expected losses due to

  17. 7 CFR 356.5 - Bonded release.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 5 2010-01-01 2010-01-01 false Bonded release. 356.5 Section 356.5 Agriculture Regulations of the Department of Agriculture (Continued) ANIMAL AND PLANT HEALTH INSPECTION SERVICE, DEPARTMENT OF AGRICULTURE FORFEITURE PROCEDURES § 356.5 Bonded release. (a) The Deputy Administrator may accept a bond or other security, in the amount of...

  18. Environmentally dependent bond-order potentials: New ...

    Indian Academy of Sciences (India)

    Environmentally dependent bond-order potentials: New developments and applications ... for modelling amorphous structure we found that the and bond integrals are not only transferable between graphite and diamond structures but they are also strongly anisotropic due to inter-plan bonding between graphite sheets.

  19. Theoretical exploration of pnicogen bond noncovalent interactions ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 10. Theoretical ... Keywords. Noncovalent interaction; pnicogen bond; natural bond orbital theory; natural resonance theory; electron density topological property. ... The natural bond orbital interactions in the ZBs are mainly LP1,2 (O) → * (P-X). The P-X ...

  20. 36 CFR 9.13 - Performance bond.

    Science.gov (United States)

    2010-07-01

    ... 36 Parks, Forests, and Public Property 1 2010-07-01 2010-07-01 false Performance bond. 9.13... MINERALS MANAGEMENT Mining and Mining Claims § 9.13 Performance bond. (a) Upon approval of a plan of operations the operator shall be required to file a suitable performance bond with satisfactory surety...