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Sample records for bond lengths based

  1. Equilibrium CO bond lengths

    Science.gov (United States)

    Demaison, Jean; Császár, Attila G.

    2012-09-01

    Based on a sample of 38 molecules, 47 accurate equilibrium CO bond lengths have been collected and analyzed. These ultimate experimental (reEX), semiexperimental (reSE), and Born-Oppenheimer (reBO) equilibrium structures are compared to reBO estimates from two lower-level techniques of electronic structure theory, MP2(FC)/cc-pVQZ and B3LYP/6-311+G(3df,2pd). A linear relationship is found between the best equilibrium bond lengths and their MP2 or B3LYP estimates. These (and similar) linear relationships permit to estimate the CO bond length with an accuracy of 0.002 Å within the full range of 1.10-1.43 Å, corresponding to single, double, and triple CO bonds, for a large number of molecules. The variation of the CO bond length is qualitatively explained using the Atoms in Molecules method. In particular, a nice correlation is found between the CO bond length and the bond critical point density and it appears that the CO bond is at the same time covalent and ionic. Conditions which permit the computation of an accurate ab initio Born-Oppenheimer equilibrium structure are discussed. In particular, the core-core and core-valence correlation is investigated and it is shown to roughly increase with the bond length.

  2. Effect of bond length and radius on superconducting transition temperature for FeAs-based superconductors

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    By comparing the data of lattice parameters of more than 50 new FeAs-based high temperature superconductors in two syetems, the effect of bondlength on superconducting transition temperature (T C ) was found that, for both FeAs superconductor systems with similar ionic radii of cation A, the bond length L As-A between Arsenic atom and its nearest neighbor cation at the A site is in an inverse proportion to T C , i.e. the larger the bond length L As-A , the lower the T C . In addition, we also found a noticeable effect of ionic radius on T C , in which deviation from the tendency line of bond length vs. T C decreases with the increasing ionic radius. Both bond length-T C and ionic radii-T C relations indicate that the interaction of cation A and As ion have significant effect on superconductivity. The analysis on the electronic structure indicates that there exists the proximity of the secondary-outer p-orbit of the cation A and the 4s orbit of the As ion, both in energy space and in real space. Some high frequency individual vibrating modes would be established through exchange coupling on their inner orbits. It is worth of mention that the superconducting condensation is influenced by the interaction between the cation A and the As atoms.

  3. Atomic Structures of Riboflavin (Vitamin B2) and its Reduced Form with Bond Lengths Based on Additivity of Atomic Radii

    CERN Document Server

    Heyrovska, Raji

    2008-01-01

    It has been shown recently that chemical bond lengths, in general, like those in the components of nucleic acids, caffeine related compounds, all essential amino acids, methane, benzene, graphene and fullerene are sums of the radii of adjacent atoms constituting the bond. Earlier, the crystal ionic distances in all alkali halides and lengths of many partially ionic bonds were also accounted for by the additivity of ionic as well as covalent radii. Here, the atomic structures of riboflavin and its reduced form are presented based on the additivity of the same set of atomic radii as for other biological molecules.

  4. Pauling bond strength, bond length and electron density distribution

    Energy Technology Data Exchange (ETDEWEB)

    Gibbs, Gerald V.; Ross, Nancy L.; Cox, David F.; Rosso, Kevin M.; Iversen, Bo B.; Spackman, M. A.

    2014-01-18

    A power law regression equation, = 1.46(<ρ(rc)>/r)-0.19, connecting the average experimental bond lengths, , with the average accumulation of the electron density at the bond critical point, <ρ(rc)>, between bonded metal M and oxygen atoms, determined at ambient conditions for oxide crystals, where r is the row number of the M atom, is similar to the regression equation R(M-O) = 1.39(ρ(rc)/r)-0.21 determined for three perovskite crystals for pressures as high as 80 GPa. The two equations are also comparable with those, = 1.43(/r)-0.21, determined for a large number of oxide crystals at ambient conditions and = 1.39(/r)-0.22, determined for geometry optimized hydroxyacid molecules, that connect the bond lengths to the average Pauling electrostatic bond strength, , for the M-O bonded interactions. On the basis of the correspondence between the two sets of equations connecting ρ(rc) and the Pauling bond strength s with bond length, it appears that Pauling’s simple definition of bond strength closely mimics the accumulation of the electron density between bonded pairs of atoms. The similarity of the expressions for the crystals and molecules is compelling evidence that the M-O bonded interactions for the crystals and molecules 2 containing the same bonded interactions are comparable. Similar expressions, connecting bond lengths and bond strength, have also been found to hold for fluoride, nitride and sulfide molecules and crystals. The Brown-Shannon bond valence, σ, power law expression σ = [R1/(R(M-O)]N that has found wide use in crystal chemistry, is shown to be connected to a more universal expression determined for oxides and the perovskites, <ρ(rc)> = r[(1.41)/]4.76, demonstrating that the bond valence for a bonded interaction is likewise closely connected to the accumulation of the electron density between the bonded atoms. Unlike the Brown-Shannon expression, it is universal in that it holds for the M

  5. Studies of EXAFSSpectra using Copper (II) Schiff Base complexes and Determination of Bond lengths Using Synchrotron Radiation

    Science.gov (United States)

    Mishra, A.; Vibhute, V.; Ninama, S.; Parsai, N.; Jha, S. N.; Sharma, P.

    2016-10-01

    X-ray absorption fine structure (XAFS) at the K-edge of copper has been studied in some copper (II) complexes with substituted anilines like (2Cl, 4Br, 2NO2, 4NO2 and pure aniline) with o-PDA (orthophenylenediamine) as ligand. The X-ray absorption measurements have been performed at the recently developed BL-8 dispersive EXAFS beam line at 2.5 GeV Indus-2 Synchrotron Source at RRCAT, Indore, India. The data obtained has been processed using EXAFS data analysis program Athena.The graphical method gives the useful information about bond length and also the environment of the absorbing atom. The theoretical bond lengths of the complexes were calculated by using interactive fitting of EXAFS using fast Fourier inverse transformation (IFEFFIT) method. This method is also called as Fourier transform method. The Lytle, Sayers and Stern method and Levy's method have been used for determination of bond lengths experimentally of the studied complexes. The results of both methods have been compared with theoretical IFEFFIT method.

  6. Bond length variation in hydronitride molecules and nitride crystals

    Science.gov (United States)

    Buterakos, L. A.; Gibbs, G. V.; Boisen, M. B.

    1992-08-01

    Bond lengths calculated for the coordination polyhedra in hydronitride molecules match average values observed for XN bonds involving main group X-cations in nitride crystals to within ˜0.04 Å. As suggested for oxide and sulfide molecules and crystals, the forces that determine the average bond lengths recorded for coordinated polyhedra in hydronitride molecules and nitride crystals appear to be governed in large part by the atoms that comprise the polyhedra and those that induce local charge balance. The forces exerted on the coordinated polyhedra by other parts of the structure seem to play a small if not an insignificant role in governing bond length variations. Bonded radii for the nitride ion obtained from theoretical electron density maps calculated for the molecules increase linearly with bond length as observed for nitride crystals with the rock salt structure. Promolecule radii calculated for the molecules correlate with bonded and ionic radii, indicating that the electron density distributions in hydronitride molecules possess a significant atomic component, despite bond type.

  7. Bond-length distributions for ions bonded to oxygen: alkali and alkaline-earth metals.

    Science.gov (United States)

    Gagné, Olivier Charles; Hawthorne, Frank Christopher

    2016-08-01

    Bond-length distributions have been examined for 55 configurations of alkali-metal ions and 29 configurations of alkaline-earth-metal ions bonded to oxygen, for 4859 coordination polyhedra and 38 594 bond distances (alkali metals), and for 3038 coordination polyhedra and 24 487 bond distances (alkaline-earth metals). Bond lengths generally show a positively skewed Gaussian distribution that originates from the variation in Born repulsion and Coulomb attraction as a function of interatomic distance. The skewness and kurtosis of these distributions generally decrease with increasing coordination number of the central cation, a result of decreasing Born repulsion with increasing coordination number. We confirm the following minimum coordination numbers: ([3])Li(+), ([3])Na(+), ([4])K(+), ([4])Rb(+), ([6])Cs(+), ([3])Be(2+), ([4])Mg(2+), ([6])Ca(2+), ([6])Sr(2+) and ([6])Ba(2+), but note that some reported examples are the result of extensive dynamic and/or positional short-range disorder and are not ordered arrangements. Some distributions of bond lengths are distinctly multi-modal. This is commonly due to the occurrence of large numbers of structure refinements of a particular structure type in which a particular cation is always present, leading to an over-representation of a specific range of bond lengths. Outliers in the distributions of mean bond lengths are often associated with anomalous values of atomic displacement of the constituent cations and/or anions. For a sample of ([6])Na(+), the ratio Ueq(Na)/Ueq(bonded anions) is partially correlated with 〈([6])Na(+)-O(2-)〉 (R(2) = 0.57), suggesting that the mean bond length is correlated with vibrational/displacement characteristics of the constituent ions for a fixed coordination number. Mean bond lengths also show a weak correlation with bond-length distortion from the mean value in general, although some coordination numbers show the widest variation in mean bond length for zero distortion, e.g. Li(+) in

  8. Variation of H 2 bond length with magnetic field

    Science.gov (United States)

    Misra, Anirban; Panda, Anirban

    2008-11-01

    We find a new effect, namely, the variation of the ratio of concentrations of ortho- and para-isomers of hydrogen in thermal equilibrium in a uniform external magnetic field with field strength and temperature, that can be observed experimentally. The observation can determine the variation of bond length with the magnetic field strength.

  9. Bond Length Dependence on Quantum States as Shown by Spectroscopy

    Science.gov (United States)

    Lim, Kieran F.

    2005-01-01

    A discussion on how a spreadsheet simulation of linear-molecular spectra could be used to explore the dependence of rotational band spacing and contours on average bond lengths in the initial and final quantum states is presented. The simulation of hydrogen chloride IR, iodine UV-vis, and nitrogen UV-vis spectra clearly show whether the average…

  10. Correlation of Fe2+ isomer shifts with bond lengths and bond strengths in neso- and sorosilicates

    Institute of Scientific and Technical Information of China (English)

    李哲; E.DeGrave

    1995-01-01

    An evaluation of Mbssbauer isomer shift and quadrupole splitting data of Fe2+ in a number of structurally well characterized neso- and sorosilicates is presented. It is found that the nearly linear correlations exist both between the isomer shift and the bond length and between the isomer shift and the bond strength. These correlations are discussed on the basis of the variation of the s-electron density at the Fe2+ nuclei with the chemical bond characteristics.

  11. Mean bond-length variation in crystal structures: a bond-valence approach.

    Science.gov (United States)

    Bosi, Ferdinando

    2014-08-01

    The distortion theorem of the bond-valence theory predicts that the mean bond length 〈D〉 increases with increasing deviation of the individual bond lengths from their mean value according to the equation 〈D〉 = (D' + ΔD), where D' is the length found in a polyhedron having equivalent bonds and ΔD is the bond distortion. For a given atom, D' is expected to be similar from one structure to another, whereas 〈D〉 should vary as a function of ΔD. However, in several crystal structures 〈D〉 significantly varies without any relevant contribution from ΔD. In accordance with bond-valence theory, 〈D〉 variation is described here by a new equation: 〈D〉 = (DRU + ΔDtop + ΔDiso + ΔDaniso + ΔDelec), where DRU is a constant related to the type of cation and coordination environment, ΔDtop is the topological distortion related to the way the atoms are linked, ΔDiso is an isotropic effect of compression (or stretching) in the bonds produced by steric strain and represents the same increase (or decrease) in all the bond lengths in the coordination sphere, ΔDaniso is the distortion produced by compression and stretching of bonds in the same coordination sphere, ΔDelec is the distortion produced by electronic effects. If present, ΔDelec can be combined with ΔDaniso because they lead to the same kind of distortions in line with the distortion theorem. Each D-index, in the new equation, corresponds to an algebraic expression containing experimental and theoretical bond valences. On the basis of this study, the ΔD index defined in bond valence theory is a result of both the bond topology and the distortion theorem (ΔD = ΔDtop + ΔDaniso + ΔDelec), and D' is a result of the compression, or stretching, of bonds (D' = DRU + ΔDiso). The deficiencies present in the bond-valence theory in explaining mean bond-length variations can therefore be overcome, and the observed variations of 〈D〉 in crystal structures can be

  12. Simple bond length dependence: A correspondence between reactive fluid theories

    Science.gov (United States)

    Dyer, Kippi M.; Perkyns, John S.; Pettitt, B. M.

    2005-06-01

    Two elementary models of reactive fluids are examined, the first being a standard construction assuming molecular dissociation at infinite separation; the second is an open mixture of nondissociative molecules and free atoms in which the densities of free atoms and molecules are coupled. An approximation to the density of molecules, to low order in site density, is derived in terms of the classical associating fluid theory variously described by Wertheim [J. Chem. Phys. 87, 7323 (1987)] and Stell [Physica A 231, 1 (1996)]. The results are derived for a fluid of dimerizing hard spheres, and predict dependence of the molecular density on the total site density, the hard sphere diameter, and the bond length of the dimer. The results for the two reactive models are shown to be qualitatively similar, and lead to equivalent predictions of the molecular density for the infinitely short and infinitely long bond lengths.

  13. Quantification of hyperconjugative effect on the proton donor X-H bond length changes in the red- and blueshifted hydrogen-bonded complexes

    Science.gov (United States)

    Zhou, Pan-Pan; Qiu, Wen-Yuan; Jin, Neng-Zhi

    2012-08-01

    A whole dataset containing 55 hydrogen bonds were studied at the MP2/aug-cc-pVTZ level of theory. The changes of geometries and stretching vibrational frequencies show that there are 31 redshifted and 24 blueshifted hydrogen-bonded complexes. Natural bond orbital analysis was carried out at the B3LYP/aug-cc-pVTZ level of theory to obtain the electron densities in the bonding and antibonding orbitals of the proton donor X-H bond, which are closely associated with its bond length. Based on their relationship, a generally applicable method considering both the electron densities in the bonding and antibonding orbitals of the proton donor X-H bond has been developed to quantitatively describe the hyperconjugative effect on the X-H bond length changes in these hydrogen-bonded complexes.

  14. Electron correlation and bond-length alternation in polyene chains

    Energy Technology Data Exchange (ETDEWEB)

    Kuprievich, V.A.

    1986-11-01

    The PPP model is used to consider polyene chains in the ground state with allowance for the interaction of the electrons with core deformations. The stationary wave functions describing the electron correlations are derived as antisymmetrized products of two-electron functions optimized with respect to all variational parameters. The bond-length alternation can be related to the characteristics of the electron-electron potential; one can allow approximately for the effects of interaction between electrons at adjacent centers on the alternation by renormalizing the parameters in the Hubbard model.

  15. Bond length variation in Ga1-xInxAs crystals from the Tersoff potential

    Science.gov (United States)

    Titantah, J. T.; Lamoen, D.; Schowalter, M.; Rosenauer, A.

    2007-06-01

    In this work we show that a reparametrized Tersoff potential accurately reproduces the bond length variations observed in ternary Ga1-xInxAs mixed crystals. The reparametrization is based on accurate first-principles electronic structure calculations. Previous parametrizations of the Tersoff potential for GaAs and InAs structures, although they accurately reproduce the properties of the zinc-blende GaAs and InAs crystals, are shown to be unable to reproduce the bond length variations in these mixed crystals. In addition to correcting the bond length inconsistencies, the new set of parameters is also shown to yield the elastic constants of GaAs and InAs that agree fairly well with measurements and to reproduce accurately their respective melting temperature.

  16. The bond length and bond energy of gaseous CrW.

    Science.gov (United States)

    Matthew, Daniel J; Oh, Sang Hoon; Sevy, Andrew; Morse, Michael D

    2016-06-07

    Supersonically cooled CrW was studied using resonant two-photon ionization spectroscopy. The vibronically resolved spectrum was recorded over the region 21 100 to 23 400 cm(-1), showing a very large number of bands. Seventeen of these bands, across three different isotopologues, were rotationally resolved and analyzed. All were found to arise from the ground (1)Σ(+) state of the molecule and to terminate on states with Ω' = 0. The average r0 bond length across the three isotopic forms was determined to be 1.8814(4) Å. A predissociation threshold was observed in this dense manifold of vibronic states at 23 127(10) cm(-1), indicating a bond dissociation energy of D0(CrW) = 2.867(1) eV. Using the multiple bonding radius determined for atomic Cr in previous work, the multiple bonding radius for tungsten was calculated to be 1.037 Å. Comparisons are made between CrW and the previously investigated group 6 diatomic metals, Cr2, CrMo, and Mo2, and to previous computational studies of this molecule. It is also found that the accurately known bond dissociation energies of group 5/6 metal diatomics Cr2, V2, CrW, NbCr, VNb, Mo2, and Nb2 display a qualitative linear dependence on the sum of the d-orbital radial expectation values, r; this relationship allows the bond dissociation energies of other molecules of this type to be estimated.

  17. 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.

  18. 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...

  19. Bond Alternation in Halogen Substituted Polyacetylene ---Possibility of C-F Bond Length Alternation in (CF)x---

    Science.gov (United States)

    Abdelaty, S. M.; Sasai, M.; Fukutome, H.

    1985-08-01

    Using the Hückel model, we study the π electronic and lattice structures of the ground state of halogen substituted polyacetylene (CX)x where X is F, Cl, Br or I. The halogen substitution always makes the C-C bond length alternation in the main chain and the corresponding band gap smaller than those in unsubstituted polyacetylene (CH)x. (CCl)x, (CBr)x and (CI)x have only the bond alternation in the main chain. (CF)x may take one of the three lattice structures depending on the value of the C-F σ bond force constant; the structure with the bond alternation in the main chain, the one with the bond length alternation in the C-F bonds and the one with coexistence of the two kinds of bond alternation. The structure with the C-F bond length alternation is ferroelectric.

  20. Cyanine-like dyes with large bond-length alternation.

    Science.gov (United States)

    Thorley, Karl J; Hales, Joel M; Kim, Hyeongeu; Ohira, Shino; Brédas, Jean-Luc; Perry, Joseph W; Anderson, Harry L

    2013-07-29

    Herein, the synthesis and properties of alkyne-bridged carbocations, which are analogous in structure to cyanine dyes, are reported. An alkene-bridged dye, linked at the third position of the indole, was also synthesized as a reference compound. These new carbocations are stable under ambient conditions, allowing characterization by UV/Vis and NMR ((1)H and (13)C) spectroscopies. These techniques revealed a large degree of delocalization of the positive charge, similar to a previously reported porphyrin carbocation. The linear and nonlinear optical properties are compared with cyanine dyes and triarylmethyl cations, to investigate the effects of the bond-length alternation and the overall molecular geometry. The value of Re(γ), the real part of the third-order microscopic polarizability, of -1.3×10(-33)  esu for the alkyne-linked cation is comparable to that of a cyanine dye of similar length. Nondegenerate two-photon absorption spectra showed that the alkene-bridged dye exhibited characteristics of cyanines, whereas the alkyne-bridged dye is reminiscent of octupolar chromophores, such as the triarylmethyl carbocation brilliant green. Such attributes were confirmed and rationalized by quantum chemical calculations.

  1. Predictions of the bond length and vibrational frequency of Ge/sub 2/

    Energy Technology Data Exchange (ETDEWEB)

    Northrup, J.E.; Cohen, M.L.

    1983-12-02

    A pseudopotential local spin density calculation of the bond length, vibrational frequency, and binding energy for the ..sigma../sub g//sup -/ state of the germanium dimer is presented. Predictions for the equilibrium bond length and vibrational frequency are given. An overestimate of the binding energy is obtained; this is consistent with other local density calculations for sp bonded diatomic molecules.

  2. Predictions of the bond length and vibrational frequency of Ge 2

    Science.gov (United States)

    Northrup, John E.; Cohen, Marvin L.

    1983-12-01

    We present a pseudopotential local spin density calculation of the bond length, vibrational frequency, and binding energy for the 3Σ g- state of the germanium dimer. Predictions for the equilibrium bond length and vibrational frequency are given. An overestimate of the binding energy is obtained; this is consistent with other local spin density calculations for sp bonded diatomic molecules.

  3. Definition and Application of Topological Index Based on Bond Connectivity

    Institute of Scientific and Technical Information of China (English)

    WANG Zhen-dong; YANG Feng; YANG Hai-lang; LUO Ming-dao; QU Song-sheng

    2003-01-01

    Bond connectivity topological index Si based on chemical bonds was defined by using a matrix method.And Si is formed by atomic parameters such as the number of valence electrons,the number of the highest main quantum of atoms and the bonding electrons and bond parameters such as the length of bonds,the electronegativity difference of bonding atoms.The molecular bond connectivity topological index S is composed of Si.The thermodynamic properties of saturated hydrocarbons,unsaturated hydrocarbons,oxygen organic,methane halide and transitional element compounds and the molecular bond connectivity topological index S have an optimal correlative relationship.

  4. Mathematical Simulation of Graphene With Modified c-c Bond Length and Transfer Energy

    OpenAIRE

    P.A. Alvi; S.Z. Hashmi; S. Dalela; Rahman, F.

    2011-01-01

    In nanotechnology research, allotropes of carbon like Graphene, Fullerene (Buckyball) and Carbon nanotubes are widely used due to their remarkable properties. Electrical and mechanical properties of those allotropes vary with their molecular geometry. This paper is specially based on modeling and simulation of graphene in order to calculate energy band structure in k space with varying the C-C bond length and C-C transfer energy. Significant changes have been observed in the energy band struc...

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

    CERN Document Server

    McKenzie, Ross H; Ramesh, Sai

    2015-01-01

    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 $\\Phi$ 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 $\\Phi$ 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. We consider the relative contributions of the O-H stretch vibration, O-H bend vibrations (both in plane and out of plane), tunnelling splitting effects at...

  6. Mathematical Simulation of Graphene With Modified c-c Bond Length and Transfer Energy

    Directory of Open Access Journals (Sweden)

    P.A. Alvi

    2011-01-01

    Full Text Available In nanotechnology research, allotropes of carbon like Graphene, Fullerene (Buckyball and Carbon nanotubes are widely used due to their remarkable properties. Electrical and mechanical properties of those allotropes vary with their molecular geometry. This paper is specially based on modeling and simulation of graphene in order to calculate energy band structure in k space with varying the C-C bond length and C-C transfer energy. Significant changes have been observed in the energy band structure of graphene due to variation in C-C bond length and C-C transfer energy. In particular, this paper focuses over the electronic structure of graphene within the frame work of tight binding approximation. It has been reported that conduction and valence states in graphene only meet at two points in k-space and that dispersion around these special points is conical.

  7. Bond length variation with coverage for caesium adsorption on Si{111} (7 × 7)

    Science.gov (United States)

    Batchelor, D. R.; King, D. A.

    1991-11-01

    The adsorption of Cs on the Si{111} (7 × 7) surface has been studied using SEXAFS. A contraction is observed in the CsSi bond length from 3.79±0.04 Å at low to 3.50±0.04 Å at saturation coverage. At the lower coverage, a longer bond length can be attributed to a degree of ionicity in the CsSi surface bond, due to charge transfer from Cs to the Si. The saturation coverage bond length is consistent with covalent bonding and at this coverage a second site is also populated which has CsSi bond length of 4.68±0.06 Å.

  8. Bond length, dipole moment, and harmonic frequency of CO

    Science.gov (United States)

    Barnes, Leslie A.; Liu, Bowen; Lindh, Roland

    1993-01-01

    A detailed comparison of some properties of CO is given, at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), using a variety of basis sets. With very large one-particle basis sets, the CCSD(T) method gives excellent results for the bond distance, dipole moment, and harmonic frequency of CO. In a (6s 5p 4d 3f 2g 1h) + (1s 1p 1d) basis set, the bond distance is about 0.005a0 too large, the dipole moment about 0.005 a.u. too small, and the frequency about 6/cm too small, when compared with experimental results.

  9. Molecular Adsorption Bond Lengths at Metal Oxide Surfaces: Failure of Current Theoretical Methods

    Energy Technology Data Exchange (ETDEWEB)

    Hoeft, J.-T.; Kittel, M.; Polcik, M.; Bao, S.; Toomes, R. L.; Kang, J.-H.; Woodruff, D. P.; Pascal, M.; Lamont, C. L. A.

    2001-08-20

    New experimental structure determinations for molecular adsorbates on NiO(100) reveal much shorter Ni-C and Ni-N bond lengths for adsorbed CO and NH{sub 3} as well as NO (2.07, 1.88, 2.07{angstrom}) than previously computed theoretical values, with discrepancies up to 0.79{angstrom}, highlighting a major weakness of current theoretical descriptions of oxide-molecule bonding. Comparisons with experimentally determined bond lengths of the same species adsorbed atop Ni on metallic Ni(111) show values on the oxide surface that are consistently larger (0.1--0.3{angstrom}) than on the metal, indicating somewhat weaker bonding.

  10. Correlation between carbon-carbon bond length and the ease of retro Diels-Alder reaction

    Indian Academy of Sciences (India)

    Sambasivarao Kotha; Shaibal Banerjee; Mobin Shaikh

    2014-09-01

    The bond length between C8-C9 in (1′R,4′S,4a′R,8a′S)-6′,7′-dimethyl-1′,4′,4a′,8a′-tetrahydrospiro [cyclopropane-1,9′-[1,4]methanonaphthalene]-5′,8′-dione is 1.571 (2) Å and between C7-C12 is 1.567 (2) Å which are longer than the corresponding bond length for saturated bicyclic systems (1.531-1.535Å). This paper reports the correlation between bond length and the ease of retro Diels−Alder reaction.

  11. Relationship between band gap and bond length alternation in organic conjugated polymers

    Science.gov (United States)

    Bredas, J. L.

    1985-04-01

    A description is given of calculations of the evolution of the band gap as a function of geometry in conjugated polymers based on aromatic rings; polyparaphenylene, polypyrrole, polythiophene. The results demonstrate that the gap decreases as a function of increasing quinoid character of the backbone and is thus not minimal in the case of zero bond length alternation, in contrast to the situation found in polyacetylene-like compounds. The consequences of these results are stressed for the understanding of the effects of doping and for the design of new organic polymers with small gaps.

  12. Bond length alternation and aromaticity in large annulenes

    Science.gov (United States)

    Choi, Cheol Ho; Kertesz, Miklos

    1998-04-01

    Properties of [4n] and [4n+2]annulenes were studied as a function of n for up to [66]annulene using Hartree-Fock and density functional theory in the generalized gradient approximation (DFT-GGA). In the 4n+2 series a "transition" from delocalized to localized structures occurs at 4n+2=30. Various indices of aromaticity, including NMR chemical shifts, bond localization, and aromatic stabilization energy (ASE) were monitored. π-bond localization occurs not due to a dramatic decrease of ASE as n increases, but rather as a result of a pseudo-Jahn-Teller (PJT) effect that sets in as the HOMO-LUMO gap decreases with increasing size. The NMR measures of aromaticity (difference between inner and outer 1H chemical shielding constants and the nucleus-independent chemical shifts, NICS) are reduced in the localized structures in comparison to the delocalized ones. The gradual nature of this "transition" is also implied by the relatively large values of the NMR measures of aromaticity that approach zero only gradually for larger size annulenes. Therefore intermediate size annulenes, such as [30]annulene are predicted to have a localized structure and aromatic properties at the same time showing the delocalized structure is not a necessary condition to be aromatic.

  13. Atomic Structures of the Amino Acids, Glycine, Alanine and Serine and Their Tripeptide, with Bond Lengths as Sums of Atomic Covalent Radii

    CERN Document Server

    Heyrovska, Raji

    2008-01-01

    Recently, the bond lengths of the molecular components of nucleic acids and of caffeine and related molecules were shown to be sums of the appropriate covalent radii of the adjacent atoms. Thus, each atom was shown to have its specific contribution to the bond length. This enabled establishing their atomic structures for the first time. In this work, the known bond lengths for amino acids and the peptide bond are similarly shown to be sums of the atomic covalent radii. Based on this result, the atomic structures of glycine, alanine and serine and their tripeptide have been presented.

  14. Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions.

    Science.gov (United States)

    Gibbs, G V; Spackman, M A; Jayatilaka, D; Rosso, K M; Cox, D F

    2006-11-01

    For a variety of molecules and earth materials, the theoretical local kinetic energy density, G(r(c)), increases and the local potential energy density, V(r(c)), decreases as the M-O bond lengths (M = first- and second-row metal atoms bonded to O) decrease and the electron density, rho(r(c)), accumulates at the bond critical points, r(c). Despite the claim that the local kinetic energy density per electronic charge, G(r(c))/rho(r(c)), classifies bonded interactions as shared interactions when less than unity and closed-shell when greater, the ratio was found to increase from 0.5 to 2.5 au as the local electronic energy density, H(r(c)) = G(r(c)) + V(r(c)), decreases and becomes progressively more negative. The ratio appears to be a measure of the character of a given M-O bonded interaction, the greater the ratio, the larger the value of rho(r(c)), the smaller the coordination number of the M atom and the more shared the bonded interaction. H(r(c))/rho(r(c)) versus G(r(c))/rho(r(c)) scatter diagrams categorize the M-O bonded interactions into domains with the local electronic energy density per electron charge, H(r(c))/rho(r(c)), tending to decrease as the electronegativity differences for the bonded pairs of atoms decrease. The values of G(r(c)) and V(r(c)), estimated with a gradient-corrected electron gas theory expression and the local virial theorem, are in good agreement with theoretical values, particularly for the bonded interactions involving second-row M atoms. The agreement is poorer for shared C-O and N-O bonded interactions.

  15. Relation Between Bond-Length Alternation and Second Electronic Hyperpolarizability of Conjugated Organic Molecules

    Science.gov (United States)

    Marder, Seth R.; Perry, Joseph W.; Bourhill, Grant; Gorman, Christopher B.; Tiemann, Bruce G.; Mansour, Kamjou

    1993-07-01

    The solvent dependence of the second hyperpolarizability, γ, of a variety of unsaturated organic compounds has been measured by third harmonic generation at 1907 nanometers. It is seen that the measured γ is a function of solvent polarity. These solvent-dependent hyperpolarizabilities are associated with changes in molecular geometry from a highly bond-length alternated, polyene-like structure for a formyl-substituted compound in non-polar solvents, to a cyanine-like structure, with little bond-length alternation, for a dicyanovinyl-substituted compound in polar solvents. By tuning bond-length alternation, γ can be optimized in either a positive or negative sense for polymethine dyes of a given conjugation length.

  16. Bond length and charge density variations within extended arm chair defects in graphene.

    Science.gov (United States)

    Warner, Jamie H; Lee, Gun-Do; He, Kuang; Robertson, Alex W; Yoon, Euijoon; Kirkland, Angus I

    2013-11-26

    Extended linear arm chair defects are intentionally fabricated in suspended monolayer graphene using controlled focused electron beam irradiation. The atomic structure is accurately determined using aberration-corrected transmission electron microscopy with monochromation of the electron source to achieve ∼80 pm spatial resolution at an accelerating voltage of 80 kV. We show that the introduction of atomic vacancies in graphene disrupts the uniformity of C-C bond lengths immediately surrounding linear arm chair defects in graphene. The measured changes in C-C bond lengths are related to density functional theory (DFT) calculations of charge density variation and corresponding DFT calculated structural models. We show good correlation between the DFT predicted localized charge depletion and structural models with HRTEM measured bond elongation within the carbon tetragon structure of graphene. Further evidence of bond elongation within graphene defects is obtained from imaging a pair of 5-8-5 divacancies.

  17. Theoretical Electron Density Distributions for Fe- and Cu-Sulfide Earth Materials: A Connection between Bond Length, Bond Critical Point Properties, Local Energy Densities, and Bonded Interactions

    Energy Technology Data Exchange (ETDEWEB)

    Gibbs, Gerald V.; Cox, David F.; Rosso, Kevin M.; Ross, Nancy L.; Downs, R. T.; Spackman, M. A.

    2007-03-01

    Bond critical point and local energy density properties together with net atomic charges were calculated for theoretical electron density distributions, F(r), generated for a variety of Fe and Cu metal-sulfide materials with high- and low-spin Fe atoms in octahedral coordination and high-spin Fe atoms in tetrahedral coordination. The electron density, F(rc), the Laplacian, 32F(rc), the local kinetic energy, G(rc), and the oxidation state of Fe increase as the local potential energy density, V(rc), the Fe-S bond lengths, and the coordination numbers of the Fe atoms decrease. The properties of the bonded interactions for the octahedrally coordinated low-spin Fe atoms for pyrite and marcasite are distinct from those for high-spin Fe atoms for troilite, smythite, and greigite. The Fe-S bond lengths are shorter and the values of F(rc) and 32F(rc) are larger for pyrite and marcasite, indicating that the accumulation and local concentration of F(r) in the internuclear region are greater than those involving the longer, high-spin Fe-S bonded interactions. The net atomic charges and the bonded radii calculated for the Fe and S atoms in pyrite and marcasite are also smaller than those for sulfides with high-spin octahedrally coordinated Fe atoms. Collectively, the Fe-S interactions are indicated to be intermediate in character with the low-spin Fe-S interactions having greater shared character than the highspin interactions. The bond lengths observed for chalcopyrite together with the calculated bond critical point properties are consistent with the formula Cu+Fe3+S2. The bond length is shorter and the F(rc) value is larger for the FeS4 tetrahedron displayed by metastable greigite than those displayed by chalcopyrite and cubanite, consistent with a proposal that the Fe atom in greigite is tetravalent. S-S bond paths exist between each of the surface S atoms of adjacent slabs of FeS6 octahedra comprising the layer sulfide smythite, suggesting that the neutral Fe3S4 slabs are

  18. Intramolecular bond length dependence of the anisotropic dispersion coefficients for H2-rare gas interactions

    Science.gov (United States)

    Wormer, Paul E. S.; Hettema, Hinne; Thakkar, Ajit J.

    1993-05-01

    Effective states arising from variational perturbation calculations in a full configuration interaction basis are used to calculate dynamic multipole polarizabilities for H2 at seven different bond lengths. These are combined with previously calculated dynamic polarizabilities for rare gas atoms to obtain the intramolecular bond length dependence of the anisotropic C6, C8, and C10 dispersion coefficients for H2-X (X=He, Ne, Ar, Kr, Xe) interactions. The results are generally in good agreement with previous semiempirical estimates where available.

  19. Localized and extended states in doped polyaniline: The effect of bond-length alternation

    Science.gov (United States)

    Dücker, H.; Struck, M.; Koslowski, Th.; von Niessen, W.

    1992-11-01

    We present numerical studies of localization properties of oxidized and protonated disordered polyaniline. The calculations are performed on the single electron level, using Hückel theory for π electrons. The spatial extension of the eigenstates at the Fermi energy is determined by a fast and accurate transfer-matrix scheme. The spatial extension of eigenstates diverges for a large degree of protonation, provided all bonds within the benzoid and quinoid can be described with the same set of tight-binding parameters. Localization effects become important for small degrees of protonation and in systems that show bond-length alternation in quinoid rings and aromatic bonds in benzoid rings.

  20. 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.

  1. Applications of the Local Mode Model to CH Bond Length Changes, Molecular Conformations and Vibrational Dynamics

    OpenAIRE

    Henry, Bryan R.; Gough, Kathleen M.

    1983-01-01

    The theoretical basis for the local mode model is reviewed. The model is applied to gas phase overtone spectra of aromatic molecules to investigate both substituent induced CH bond length changes and conformationally inequivalent hydrogens. The dynamic implications of the local mode model are discussed.

  2. Local density approximation results for bond length alternation in the infinite polyyne chain

    Science.gov (United States)

    Bylaska, Eric; Weare, John

    1998-03-01

    Calculations for large even numbered carbon ring molecules and band structure calculations for the infinite polyyne chain within the local density approximation are reported. We studied the alternation of bond lengths in this system as a function of size. Particular focus is on alternation in the infinite system. For intermediate and large sized Cn rings with n satisfying n=4N (doubly-antiaromatic rings) there is a substantial first order Jahn-Teller distortion which decreases for large N. On the other hand, for Cn rings satisfying n=4N+2 (doubly-aromatic rings) the second order Jahn-Teller distortion does not produce bond length alternation even by the large C_42 ring. The persistance of aromatic behavior in the very large carbon rings manifests itself in the band structure calculations by making the amount of bond length alternation predicted for the infinite polyyne chain extremely sensitive to the numerical treatment of the Brillouin zone. We have shown that the infinite polyyne has a finite amount of bond length alternation but the condensation energy is very small.

  3. Complex transition metal hydrides: linear correlation of countercation electronegativity versus T-D bond lengths.

    Science.gov (United States)

    Humphries, T D; Sheppard, D A; Buckley, C E

    2015-06-30

    For homoleptic 18-electron complex hydrides, an inverse linear correlation has been established between the T-deuterium bond length (T = Fe, Co, Ni) and the average electronegativity of the metal countercations. This relationship can be further employed towards aiding structural solutions and predicting physical properties of novel complex transition metal hydrides.

  4. Variation of persistence length with concentration in a hydrogen bonding polymer solution

    Science.gov (United States)

    Sukumaran, S.; Beaucage, G.

    2000-03-01

    Miscibility of some polymers in water is usually attributed to the ability of the polymer to hydrogen bond with water. Hydrogen bonding contributes a strong interaction component to the free energy that enhances mixing between the polymer and water. It is widely known that certain conformations of the polymer have significantly higher dipole moment and consequently higher affinity for water. If the solvent alters the bond rotation energetics of the polymer it is natural to expect the average local structure of the chain to be affected leading to a change in the persistence length. Small angle neutron scattering experiments were performed on aqueous (D2O) solutions of a polymer (PEO or PVME) at different concentrations to investigate the microscopic structure of these solutions. The persistence length was strongly dependent on concentration. A simple physical explanation for this phenomenon will be provided. Possible ramifications of such a phenomenon in understanding phase behavior will be indicated.

  5. Calculation of Bond-length, Bond-energy and Force Constant of Hydrogen Molecule by Classical Mechanics

    Institute of Scientific and Technical Information of China (English)

    ChenJing

    2004-01-01

    Until recently the hydrogen molecule structural parameters are calculated with the methods of quantum mechanics. To achieve results close to experimental values, the wave function used is complicated and has no clear physical meaning. Because the distribution of the electron probability density is a statistical rule, the macro-time has actually been used in the concept on a electron cloud graph. Here are obtained three formulas with a classical mechanics method on the bond-length re , bond-energy De and force constant k of the ground state hydrogen molecule, which have a clear physical meaning but no artificial parameters, and compared with experimental values, the relative errors are respectively less than 1% , 2% and 4% .

  6. Scaling of the critical free length for progressive unfolding of self-bonded graphene

    Energy Technology Data Exchange (ETDEWEB)

    Kwan, Kenny; Cranford, Steven W., E-mail: s.cranford@neu.edu [Laboratory of Nanotechnology in Civil Engineering (NICE), Department of Civil and Environmental Engineering, Northeastern University, 400 Snell Engineering, 360 Huntington Avenue, Boston, Massachusetts 02115 (United States)

    2014-05-19

    Like filled pasta, rolled or folded graphene can form a large nanocapsule surrounding a hollow interior. Use as a molecular carrier, however, requires understanding of the opening of such vessels. Here, we investigate a monolayer sheet of graphene as a theoretical trial platform for such a nanocapsule. The graphene is bonded to itself via aligned disulfide (S-S) bonds. Through theoretical analysis and atomistic modeling, we probe the critical nonbonded length (free length, L{sub crit}) that induces fracture-like progressive unfolding as a function of folding radius (R{sub i}). We show a clear linear scaling relationship between the length and radius, which can be used to determine the necessary bond density to predict mechanical opening/closing. However, stochastic dissipated energy limits any exact elastic formulation, and the required energy far exceeds the dissociation energy of the S-S bond. We account for the necessary dissipated kinetic energy through a simple scaling factor (Ω), which agrees well with computational results.

  7. Indirect versus direct photoionization with ultrashort pulses: interferences and time-resolved bond-length changes

    Science.gov (United States)

    Gräfe, S.; Engel, V.

    2004-02-01

    The photoionization of NaI molecules with femtosecond laser pulses leads to photoelectron distributions which vary with the delay between a pump- and a probe-pulse. If the vibrational wave packet as prepared in the pump-transition is located in a region where the bonding character is ionic, the photoelectron, due to its localization on the iodine atom, may be ejected directly or be scattered from the Na + ion. This leads to structures in the photoelectron spectrum which, in turn, reflect temporal bond-length changes.

  8. Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds from the analysis of domain-averaged Fermi holes.

    Science.gov (United States)

    Ponec, Robert; Cooper, David L

    2007-01-01

    We demonstrate that domain-average Fermi hole (DAFH) analysis, which has previously been used at the Hartree-Fock level, remains useful after the proper introduction of electron correlation. We perform a systematic investigation of the variation of the picture of bonding with increasing bond length in simple diatomic molecules such as N2 and LiH. Alongside values of a shared-electron distribution index (SEDI), this analysis provides further insight into the geometry dependence of the extent of electron sharing in polar and non-polar systems. We also use DAFH analysis, with correlated wave functions, to evaluate the (potential) multicentre bonding in the electron-deficient and electron-rich molecules CH2Li2 and CH2N2, respectively.

  9. Comparison of theoretical approaches for computing the bond length alternation of polymethineimine

    Science.gov (United States)

    Jacquemin, Denis; Perpète, Eric A.; Chermette, Henry; Ciofini, Ilaria; Adamo, Carlo

    2007-01-01

    Using electron-correlated wavefunction approaches and several pure and hybrid density functionals combined with three atomic basis sets, we have optimized the ground-state geometry of increasingly long polymethineimine oligomers presenting all- trans and gliding-plane symmetries. It turns out that MP2 bond length alternations (BLA) are in good agreement with higher-order electron-correlated wavefunction approaches, whereas, for both conformers, large qualitative and quantitative discrepancies between MP2 and DFT geometries have been found. Indeed, all the selected GGA, meta-GGA and hybrid functionals tend to overestimate bond length equalization in extended polymethineimine structures. On the other hand, self-interaction corrections included in the ADSIC framework provide, in this particular case, a more efficient approach to predict the BLA for medium-size oligomers.

  10. Comparison of theoretical approaches for computing the bond length alternation of polymethineimine

    Energy Technology Data Exchange (ETDEWEB)

    Jacquemin, Denis [Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur (Belgium)], E-mail: denis.jacquemin@fundp.ac.be; Perpete, Eric A. [Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur (Belgium); Chermette, Henry [Laboratoire de Chimie Physique Theorique, Universite Claude Bernard, Lyon I Bat. 210, and CNRS UMR 5180 43, Boulevard du 11 Novembre 1918, F-69622 Villeurbanne Cedex (France); Ciofini, Ilaria; Adamo, Carlo [Ecole Nationale Superieure de Chimie de Paris, Laboratoire Electrochimie et Chimie Analytique, UMR CNRS ENSCP no. 7575, rue Pierre et Marie Curie, 11 F-75321 Paris Cedex 05 (France)

    2007-01-25

    Using electron-correlated wavefunction approaches and several pure and hybrid density functionals combined with three atomic basis sets, we have optimized the ground-state geometry of increasingly long polymethineimine oligomers presenting all-trans and gliding-plane symmetries. It turns out that MP2 bond length alternations (BLA) are in good agreement with higher-order electron-correlated wavefunction approaches, whereas, for both conformers, large qualitative and quantitative discrepancies between MP2 and DFT geometries have been found. Indeed, all the selected GGA, meta-GGA and hybrid functionals tend to overestimate bond length equalization in extended polymethineimine structures. On the other hand, self-interaction corrections included in the ADSIC framework provide, in this particular case, a more efficient approach to predict the BLA for medium-size oligomers.

  11. Primary Role of the Chromophore Bond Length Alternation in Reversible Photoconversion of Red Fluorescence Proteins

    Science.gov (United States)

    Drobizhev, Mikhail; Hughes, Thomas E.; Stepanenko, Yuriy; Wnuk, Pawel; O'Donnell, Kieran; Scott, J. Nathan; Callis, Patrik R.; Mikhaylov, Alexander; Dokken, Leslie; Rebane, Aleksander

    2012-01-01

    Rapid photobleaching of fluorescent proteins can limit their use in imaging applications. The underlying kinetics is multi-exponential and strongly depends on the local chromophore environment. The first, reversible, step may be attributed to a rotation around one of the two exocyclic C-C bonds bridging phenol and imidazolinone groups in the chromophore. However it is not clear how the protein environment controls this motion - either by steric hindrances or by modulating the electronic structure of the chromophore through electrostatic interactions. Here we study the first step of the photobleaching kinetics in 13 red fluorescent proteins (RFPs) with different chromophore environment and show that the associated rate strongly correlates with the bond length alternation (BLA) of the two bridge bonds. The sign of the BLA appears to determine which rotation is activated. Our results present experimental evidence for the dominance of electronic effects in the conformational dynamics of the RFP chromophore. PMID:23008753

  12. Primary Role of the Chromophore Bond Length Alternation in Reversible Photoconversion of Red Fluorescence Proteins

    Science.gov (United States)

    Drobizhev, Mikhail; Hughes, Thomas E.; Stepanenko, Yuriy; Wnuk, Pawel; O'Donnell, Kieran; Scott, J. Nathan; Callis, Patrik R.; Mikhaylov, Alexander; Dokken, Leslie; Rebane, Aleksander

    2012-09-01

    Rapid photobleaching of fluorescent proteins can limit their use in imaging applications. The underlying kinetics is multi-exponential and strongly depends on the local chromophore environment. The first, reversible, step may be attributed to a rotation around one of the two exocyclic C-C bonds bridging phenol and imidazolinone groups in the chromophore. However it is not clear how the protein environment controls this motion - either by steric hindrances or by modulating the electronic structure of the chromophore through electrostatic interactions. Here we study the first step of the photobleaching kinetics in 13 red fluorescent proteins (RFPs) with different chromophore environment and show that the associated rate strongly correlates with the bond length alternation (BLA) of the two bridge bonds. The sign of the BLA appears to determine which rotation is activated. Our results present experimental evidence for the dominance of electronic effects in the conformational dynamics of the RFP chromophore.

  13. Bond-length-alternation and the hyperpolarizabilities of a charged soliton in polyenic chains

    Science.gov (United States)

    An, Z.; Wong, K. Y.

    2003-07-01

    Nonlinear optical responses of a charged soliton were studied using a model charged polyenic chain. It was found that simple derivative relations exist between the spatial profile of the bond-length-alternation and the profiles of the real-space description of the linear polarizability and the first and second hyperpolarizabilities of the chain. These relations can be understood if the soliton is assumed to undergo a sliding translational motion under the influence of an external electric field.

  14. Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship

    Science.gov (United States)

    Murugan, N. Arul; Kongsted, Jacob; Rinkevicius, Zilvinas; Ågren, Hans

    2010-01-01

    We have investigated the dependence of the static first hyperpolarizability on the bond-length alternation (BLA) parameter. Our analysis indicates that the validity of the first hyperpolarizability/BLA parameter relationship is restricted to the no-field, vacuum, limit, while it successively breaks down along with increasing polarity of a surrounding medium, becoming invalid, for instance, in an aqueous solution. This contention is based on a series of TD-DFT, TD-DFT/PCM and hybrid TD-DFT/MM calculations of the first hyperpolarizability for a set of molecular configurations generated from Car–Parrinello hybrid QM/MM simulations of the stilbazolium merocyanine chromophore in chloroform and water solvents, and on a rationalization by means of the two-state model for the first hyperpolarizability. The BLA dependence of the three parameters entering the two-state model is shown to be qualitatively different in vacuum and in solvents. Particularly, in the vacuum case, the difference between ground and excited state dipole moments goes to zero for a vanishing BLA, which is not true in the presence of an aqueous medium. In the aqueous medium, an opposing behavior of the parameters involved in the two-state model results in an almost constant first hyperpolarizability with varying BLA parameter. PMID:20823263

  15. A new class of cyanine-like dyes with large bond-length alternation.

    Science.gov (United States)

    Ohira, Shino; Hales, Joel M; Thorley, Karl J; Anderson, Harry L; Perry, Joseph W; Brédas, Jean-Luc

    2009-05-06

    Cyanines, which represent a class of charged chromophores with an odd number of pi-conjugated carbons, display unique electronic and optical properties attributed to the strong electronic delocalization and the absence of any significant carbon-carbon bond-length alternation (BLA) along their backbones. The flatness of the corresponding electronic potential makes cyanine dyes the compounds to which simple free-electron theory can be applied in the most relevant way. Recently, cations of porphyrin dimers linked by a pi-conjugated bridge with an odd number of carbons and presenting alternating single and triple bonds were shown to possess linear and nonlinear optical properties analogous to those of cyanines. Here, by using a joint theoretical and experimental approach, we demonstrate the correspondence between cyanines and the new class of alkyne carbocations, in spite of their marked difference in BLA.

  16. An investigation of the interrelationships between linear and nonlinear polarizabilities and bond-length alternation in conjugated organic molecules.

    Science.gov (United States)

    Gorman, C B; Marder, S R

    1993-01-01

    A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (mu), polarizability (alpha), and hyperpolariz-abilities (beta, gamma) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, mu, alpha, beta, and gamma for linear conjugated molecules is illustrated, and those molecules with maximized alpha, beta, and gamma are described. PMID:11607441

  17. An Investigation of the Interrelationships Between Linear and Nonlinear Polarizabilities and Bond-Length Alternation in Conjugated Organic Molecules

    Science.gov (United States)

    Gorman, Christopher B.; Marder, Seth R.

    1993-12-01

    A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (μ), polarizability (α), and hyperpolariz-abilities (β, γ) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, μ, α, β, and γ for linear conjugated molecules is illustrated, and those molecules with maximized α, β, and γ are described.

  18. Application of the linear/exponential hybrid force field scaling scheme to the bond length alternation modes of polyacetylene

    Science.gov (United States)

    Yang, Shujiang; Kertesz, Miklos

    2006-12-01

    The two bond length alternation related backbone carbon-carbon stretching Raman active normal modes of polyacetylene are notoriously difficulty to predict theoretically. We apply our new linear/exponential scaled quantum mechanical force field scheme to tackle this problem by exponentially adjusting the decay of the coupling force constants between backbone stretchings based on their distance which extends over many neighbors. With transferable scaling parameters optimized by least squares fitting to the experimental vibrational frequencies of short oligoenes, the scaled frequencies of trans-polyacetylene and its isotopic analogs agree very well with experiments. The linear/exponential scaling scheme is also applicable to the cis-polyacetylene case.

  19. On the relationship between bond-length alternation and many-electron self-interaction error

    Science.gov (United States)

    Körzdörfer, Thomas; Parrish, Robert M.; Sears, John S.; Sherrill, C. David; Brédas, Jean-Luc

    2012-09-01

    Predicting accurate bond-length alternations (BLAs) in long conjugated molecular chains has been a major challenge for electronic-structure theory for many decades. While Hartree-Fock (HF) overestimates BLA significantly, second-order perturbation theory and commonly used density functional theory (DFT) approaches typically underestimate it. Here, we discuss how this failure is related to the many-electron self-interaction error (MSIE), which is inherent to both HF and DFT approaches. We use tuned long-range corrected hybrids to minimize the MSIE for a series of polyenes. The key result is that the minimization of the MSIE alone does not yield accurate BLAs. On the other hand, if the range-separation parameter is tuned to yield accurate BLAs, we obtain a significant MSIE that grows with chain length. Our findings demonstrate that reducing the MSIE is one but not the only important aspect necessary to obtain accurate BLAs from density functional theory.

  20. Atmospheric chemistry of Z- and E-CF3CH[double bond, length as m-dash]CHCF3.

    Science.gov (United States)

    Østerstrøm, Freja F; Andersen, Simone Thirstrup; Sølling, Theis I; Nielsen, Ole John; Sulbaek Andersen, Mads P

    2016-12-21

    The atmospheric fates of Z- and E-CF3CH[double bond, length as m-dash]CHCF3 have been studied, investigating the kinetics and the products of the reactions of the two compounds with Cl atoms, OH radicals, OD radicals, and O3. FTIR smog chamber experiments measured: k(Cl + Z-CF3CH[double bond, length as m-dash]CHCF3) = (2.59 ± 0.47) × 10(-11), k(Cl + E-CF3CH[double bond, length as m-dash]CHCF3) = (1.36 ± 0.27) × 10(-11), k(OH + Z-CF3CH[double bond, length as m-dash]CHCF3) = (4.21 ± 0.62) × 10(-13), k(OH + E-CF3CH[double bond, length as m-dash]CHCF3) = (1.72 ± 0.42) × 10(-13), k(OD + Z-CF3CH[double bond, length as m-dash]CHCF3) = (6.94 ± 1.25) × 10(-13), k(OD + E-CF3CH[double bond, length as m-dash]CHCF3) = (5.61 ± 0.98) × 10(-13), k(O3 + Z-CF3CH[double bond, length as m-dash]CHCF3) = (6.25 ± 0.70) × 10(-22), and k(O3 + E-CF3CH[double bond, length as m-dash]CHCF3) = (4.14 ± 0.42) × 10(-22) cm(3) molecule(-1) s(-1) in 700 Torr of air/N2/O2 diluents at 296 ± 2 K. E-CF3CH[double bond, length as m-dash]CHCF3 reacts with Cl atoms to give CF3CHClC(O)CF3 in a yield indistinguishable from 100%. Z-CF3CH[double bond, length as m-dash]CHCF3 reacts with Cl atoms to give (95 ± 10)% CF3CHClC(O)CF3 and (7 ± 1)% E-CF3CH[double bond, length as m-dash]CHCF3. CF3CHClC(O)CF3 reacts with Cl atoms to give the secondary product CF3C(O)Cl in a yield indistinguishable from 100%, with the observed co-products C(O)F2 and CF3O3CF3. The main atmospheric fate for Z- and E-CF3CH[double bond, length as m-dash]CHCF3 is reaction with OH radicals. The atmospheric lifetimes of Z- and E-CF3CH[double bond, length as m-dash]CHCF3 are estimated as 27 and 67 days, respectively. IR absorption cross sections are reported and the global warming potentials (GWPs) of Z- and E-CF3CH[double bond, length as m-dash]CHCF3 for the 100 year time horizon are calculated to be GWP100 = 2 and 7, respectively. This study provides a comprehensive description of the atmospheric fate and impact of Z- and E

  1. Bond length and adsorbate vibrations of (2×3)N/Cu(110): A SEXAFS study

    Science.gov (United States)

    Wende, H.; Arvanitis, D.; Tischer, M.; Chauvistré, R.; Henneken, H.; May, F.; Baberschke, K.

    1996-08-01

    Temperature- and angle-dependent surface-extended x-ray-absorption fine-structure (SEXAFS) measurements on the system (2×3)N/Cu(110) are reported. Three inequivalent adsorption sites of the N atoms within the surface unit cell are identified. The successful separation of their contributions in the present SEXAFS analysis allows for a determination of N-Cu bond lengths not only within the surface plane but also to the second Cu layer. The temperature-dependent measurements between 60 and 300 K enable us to separate structural from dynamic effects in the SEXAFS amplitude, leading to a reliable determination of coordination numbers. A strong anisotropy is found in the adsorbate vibrations parallel versus perpendicular to the surface. The relative motion of the N atom relative to the first three Cu neighbor shells is characterized by means of the corresponding Einstein temperatures. These indicate that the N atom is primarily bonded only to four Cu atoms, and not to five as previously suggested. Anharmonic corrections are found necessary for a reliable distance determination of the N-Cu bonds to the second layer. The structural parameters are compared to the ones predicted by the pseudo-(100)-c(2×2)-N reconstruction.

  2. Many-particle effects in the bond length alternation of alternant hydrocarbons

    Science.gov (United States)

    Böhm, Michael C.; Schütt, Johannes

    The local approach (LA) method has been employed to investigate the correlated ground state wavefunction in alternant monocyclic and linear hydrocarbon π systems as a function of the bond length alternation δ. The LA has been supplemented by a simple model-Hamiltonian developed in the ZDO (zero differential overlap) approximation. The integrals have been calculated ab initio in a Slater-type basis. To quantify many-particle effects in the studied systems we have determined the interatomic π correlation energy Ecorr and a π electron localization parameter Δi as a function of δ. Δi measures the reduction of the charge fluctuations due to electronic correlations and is thus a convenient measure for the atomic electron density localization. It is demonstrated that monocyclic 4n + 2 (n = 1,2,3, …) Hückel rings allow for a coincidence of increasing |Ecorr| numbers and increasing atomic electron density delocalization with enlarged δ values. The δ variation of Δi reflects in a transparent form that hydrocarbon π networks are generally distortive. For smaller 4n annulenes and polyenes we find a mutual exclusion between increasing atomic electron density delocalization and enhanced |Ecorr| numbers. Bond alternation enhances here the π delocalization, but reduces the |Ecorr| values. It is suggested that a traditional picture in chemistry should be corrected. Bond length alternation in conjugated π systems is not equivalent with an enhancement of the atomic electron density localization; the opposite is true. In this description 'electronic delocalization' is understood as a dynamic property which is not related to the static charge density, but to the mean square deviation of the electron charge around the respective mean value.

  3. Influence of chain length and double bond on the aqueous behavior of choline carboxylate soaps.

    Science.gov (United States)

    Rengstl, Doris; Diat, Olivier; Klein, Regina; Kunz, Werner

    2013-02-26

    In preceding studies, we demonstrated that choline carboxylates ChC(m) with alkyl chain lengths of m = 12 - 18 are highly water-soluble (for m = 12, soluble up to 93 wt % soap and 0 °C). In addition, choline soaps are featured by an extraordinary lyotropic phase behavior. With decreasing water concentration, the following phases were found: micellar phase (L(1)), discontinuous cubic phase (I(1)' and I(1)"), hexagonal phase (H(1)), bicontinuous cubic phase (V(1)), and lamellar phase (L(α)). The present work is also focused on the lyotropic phase behavior of choline soaps but with shorter alkyl chains or different alkyl chain properties. We have investigated the aqueous phase behavior of choline soaps with C(8) and C(10) chain-lengths (choline octanoate and choline decanoate) and with a C(18) chain-length with a cis-double bond (choline oleate). We found that choline decanoate follows the lyotropic phase behavior of the longer-chain homologues mentioned above. Choline octanoate in water shows no discontinuous cubic phases, but an extended, isotropic micellar solution phase. In addition, choline octanoate is at the limit between a surfactant and a hydrotrope. The double bond in choline oleate leads also to a better solubility in water and a decrease of the solubilization temperature. It also influences the Gaussian curvature of the aggregates which results in a loss of discontinuous cubic phases in the binary phase diagram. The different lyotropic mesophases were identified by the penetration scan technique with polarizing light microscope and visual observations. To clarify the structural behavior small (SAXS) and wide (WAXS) angle X-ray scattering were performed. To further characterize the extended, isotropic micellar solution phase in the binary phase diagram of choline octanoate viscosity and conductivity measurements were also carried out.

  4. Predicted bond length variation in wurtzite and zinc-blende InGaN and AlGaN alloys

    Science.gov (United States)

    Mattila, T.; Zunger, Alex

    1999-01-01

    Valence force field simulations utilizing large supercells are used to investigate the bond lengths in wurtzite and zinc-blende InxGa1-xN and AlxGa1-xN random alloys. We find that (i) while the first-neighbor cation-anion shell is split into two distinct values in both wurtzite and zinc-blende alloys (RGa-N1≠RIn-N1), the second-neighbor cation-anion bonds are equal (RGa-N2=RIn-N2). (ii) The second-neighbor cation-anion bonds exhibit a crucial difference between wurtzite and zinc-blende binary structures: in wurtzite we find two bond distances which differ in length by 13% while in the zinc-blende structure there is only one bond length. This splitting is preserved in the alloy, and acts as a fingerprint, distinguishing the wurtzite from the zinc-blende structure. (iii) The small splitting of the first-neighbor cation-anion bonds in the wurtzite structure due to nonideal c/a ratio is preserved in the alloy, but is obscured by the bond length broadening. (iv) The cation-cation bond lengths exhibit three distinct values in the alloy (Ga-Ga, Ga-In, and In-In), while the anion-anion bonds are split into two values corresponding to N-Ga-N and N-In-N. (v) The cation-related splitting of the bonds and alloy broadening are considerably larger in InGaN alloy than in AlGaN alloy due to larger mismatch between the binary compounds. (vi) The calculated first-neighbor cation-anion and cation-cation bond lengths in InxGa1-xN alloy are in good agreement with the available experimental data. The remaining bond lengths are provided as predictions. In particular, the predicted splitting for the second-neighbor cation-anion bonds in the wurtzite structure awaits experimental testing.

  5. Predicted bond length variation in wurtzite and zinc-blende InGaN and AlGaN alloys

    Energy Technology Data Exchange (ETDEWEB)

    Mattila, T.; Zunger, A. [National Renewable Energy Laboratory, Golden, Colorado, 80401 (United States)

    1999-01-01

    Valence force field simulations utilizing large supercells are used to investigate the bond lengths in wurtzite and zinc-blende In{sub x}Ga{sub 1{minus}x}N and Al{sub x}Ga{sub 1{minus}x}N random alloys. We find that (i) while the first-neighbor cation{endash}anion shell is split into two distinct values in both wurtzite and zinc-blende alloys (R{sub Ga{minus}N{sub 1}}{ne}R{sub In{minus}N{sub 1}}), the second-neighbor cation{endash}anion bonds are equal (R{sub Ga{minus}N{sub 2}}=R{sub In{minus}N{sub 2}}). (ii) The second-neighbor cation{endash}anion bonds exhibit a crucial difference between wurtzite and zinc-blende binary structures: in wurtzite we find {ital two} bond distances which differ in length by 13{percent} while in the zinc-blende structure there is only {ital one} bond length. This splitting is preserved in the alloy, and acts as a fingerprint, distinguishing the wurtzite from the zinc-blende structure. (iii) The small splitting of the first-neighbor cation{endash}anion bonds in the wurtzite structure due to nonideal {ital c/a} ratio is preserved in the alloy, but is obscured by the bond length broadening. (iv) The cation{endash}cation bond lengths exhibit three distinct values in the alloy (Ga{endash}Ga, Ga{endash}In, and In{endash}In), while the anion{endash}anion bonds are split into two values corresponding to N{endash}Ga{endash}N and N{endash}In{endash}N. (v) The cation{endash}related splitting of the bonds and alloy broadening are considerably larger in InGaN alloy than in AlGaN alloy due to larger mismatch between the binary compounds. (vi) The calculated first-neighbor cation{endash}anion and cation{endash}cation bond lengths in In{sub x}Ga{sub 1{minus}x}N alloy are in good agreement with the available experimental data. The remaining bond lengths are provided as predictions. In particular, the predicted splitting for the second-neighbor cation{endash}anion bonds in the wurtzite structure awaits experimental testing. {copyright} {ital 1999

  6. The role of Cu-O bond length fluctuations in the high temperature superconductivity mechanism

    Science.gov (United States)

    Deutscher, Guy

    2012-06-01

    We review three different kinds of experiments that emphasize the non-BCS, inhomogeneous aspects of superconductivity in the high Tc cuprates. The first is the existence of two different energy scales in the superconducting state, initially identified by a comparison between tunneling and Andreev-Saint-James spectroscopies [Deutscher, Nature (London) 397, 410 (1999)]. The second are EXAFS measurements of the Cu-O bond length distribution, which have shown that below a temperature T* > Tc, it becomes broader than expected from the Debye-Waller broadening and presents a split [Bianconi et al., Phys. Rev. Lett. 76, 3412 (1996)]. The third one is the effect of frozen lattice disorder on critical current and vortex pinning, which profoundly affects the pairing landscape [Gutierrez et al., Nature Mater. 6, 367 (2007)]. We then discuss how these results fit with models in which the electron-lattice interaction plays a leading role.

  7. Ab initio determination of bond length dependence of the correlated valence shell Hamiltonian of CH: Comparison with semiempirical theories

    Science.gov (United States)

    Sun, Hosung; Freed, Karl F.

    1984-01-01

    The exact ab initio effective valence shell Hamiltonian, which is mimicked by semiempirical theories of valence, is calculated for CH at 11 bond lengths using quasidegenerate many-body perturbation theory to incorporate extensive correlation contributions. Least squares fits of the bond length dependence of the calculated CH matrix elements provide simple formulas which are compared with the intuitive forms introduced into semiempirical theories. Some of the semiempirical formulas, e.g., one-center, one-electron integrals and two-center, two-electron integrals, are in good agreement with our correlated ab initio calculations, while others display substantial departures. For example, the bond length dependence of one-center, two-electron integrals, which are assumed to be independent of bond length in semiempirical theories, is substantial but physically understandable. Corrections are found to the assumed proportionality of resonance and overlap integrals. The bond length dependence of nonclassical three-electron integrals is presented along with the hybrid and exchange integrals that are ignored in zero differential overlap methods.

  8. ESTIMATION OF STATURE BASED ON FOOT LENGTH

    Directory of Open Access Journals (Sweden)

    Vidyullatha Shetty

    2015-01-01

    Full Text Available BACKGROUND : Stature is the height of the person in the upright posture. It is an important measure of physical identity. Estimation of body height from its segments or dismember parts has important considerations for identifications of living or dead human body or remains recovered from disasters or other similar conditions. OBJECTIVE : Stature is an important indicator for identification. There are numerous means to establish stature and their significance lies in the simplicity of measurement, applicability and accuracy in prediction. Our aim of the study was to review the relationship between foot length and body height. METHODS : The present study reviews various prospective studies which were done to estimate the stature. All the measurements were taken by using standard measuring devices and standard anthropometric techniques. RESULTS : This review shows there is a correlation between stature and foot dimensions it is found to be positive and statistically highly significant. Prediction of stature was found to be most accurate by multiple regression analysis. CONCLUSIONS : Stature and gender estimation can be done by using foot measurements and stud y will help in medico - legal cases in establishing identity of an individual and this would be useful for Anatomists and Anthropologists to calculate stature based on foot length

  9. Bond length variation in In0.25Ga0.75As/InP epitaxial layers thicker than the critical thickness

    Science.gov (United States)

    Tormen, M.; De Salvador, D.; Natali, M.; Drigo, A.; Romanato, F.; Rossetto, G.; Boscherini, F.; Mobilio, S.

    1999-09-01

    We address the issue of the local structure in an epitaxial semiconductor thin film undergoing strain relaxation due to extended defects when the critical thickness for their introduction is exceeded. The nearest neighbor environment is probed by x-ray absorption fine structure spectroscopy. The particular system studied is a set of In0.25Ga0.75As films grown on InP(001) of increasing thickness; the thicknesses were chosen so as to obtain a varying degree of relaxation, ranging from pseudomorphic growth to completely relaxed state. The samples have been thoroughly characterized with complementary structural techniques and the residual strain is measured by x-ray diffraction. We find that the Ga-As bond length exhibits a linear decrease with decreasing residual strain. By comparing these results with previous studies on bond lengths in pseudomorphic InxGa1-xAs films as a function of concentration we conclude that the bond lengths have an identical behavior as a function of the mean residual strain independently from its elastic or plastic origin. This result is reproduced by an analytical model based on the transfer of the mean macroscopic deformation at a local level. The broadening of the bond length distribution induced by extended defects is also discussed, concluding that it is not experimentally dectable.

  10. NMR study of the FH⋯F hydrogen bond. Relation between hydrogen atom position and FH⋯F bond length

    Science.gov (United States)

    Panich, A. M.

    1995-07-01

    1H and 19F NMR study of (NH 4) 3BiBr 6NH 4Br·2NH 4HF 2 shows the bifluoride ion in this compound to be asymmetric with distances r( HF) = 1.042 ± 0.002 and R( FF) = 2.373 ± 0.008 Å. Existing NMR and neutron diffraction data for the FH⋯F hydrogen bond in solids have been studied to find a relation between the position of the hydrogen atom and FH⋯F bond length. Such a relation has been established and explained in the framework of the two-dimensional dynamic model of the hydrogen bond. The dependencies of r(AH) on R(AB) for the OH⋯O and FH⋯F bonds are shown to be similar.

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

    Energy Technology Data Exchange (ETDEWEB)

    Sigala, Paul A.; Ruben, Eliza A.; Liu, Corey W.; Piccoli, Paula M. B.; Hohenstein, Edward G.; Martinez, Todd J.; Schultz, Arthur J.; Herschiag, 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 (Delta G(f)) 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 Delta G(f), 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 center dot center dot center dot O hydrogen bonds in crystals, chloroform, acetone, and water have nearly identical lengths and very similar potential energy surfaces despite Delta G(f) 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 Delta G(f) 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.

  12. HYDROGEN BONDING IN POLYMERIC ADSORBENTS BASED ADSORPTION AND SEPARATION

    Institute of Scientific and Technical Information of China (English)

    XUMancai; SHIZuoqing; 等

    2000-01-01

    After a concise introduction of hydrogen bonding effects in solute-solute and solute-solvent bonding,the design of polymeric adsorbents based on hydrogen bonding ,selectivity in adsorption through hydrogen bonding,and characterization of hydrogen bonding in adsorption and separation were reviewed with 28 references.

  13. NMR-based metabolomics reveals that conjugated double bond content and lipid storage efficiency in HepG2 cells are affected by fatty acid cis/trans configuration and chain length

    DEFF Research Database (Denmark)

    Najbjerg, Heidi; Young, Jette F; Bertram, Hanne Christine S.

    2011-01-01

    -11), linoleic acid (C18:2), or palmitic acid (C16:0), and multivariate data analysis revealed a strong effect of fatty acid on the lipophilic metabolite fraction. Inspection of the spectra revealed that the difference between the observed responses could be ascribed to the appearance of resonances......:0), myristic acid (C14:0), or palmitic acid (C16:0), an effect of fatty acid length was also evident, and data indicated that short-chain fatty acids (C4C6) are immediately converted, whereas mediumlong-chain fatty acids (C1216) are incorporated into triglycerides and deposited in the cells. In conclusion......In the present study the metabolic response to various fatty acids was investigated in HepG2 cells by using a 1HNMRbased approach. To elucidate the effect of cis/trans configuration, the cells were exposed to either oleic acid (C18:1 cis-9), elaidic acid (C18:1 trans-9), vaccenic acid (C18:1 trans...

  14. Bond-length analysis of the omega structure in Ti,Zr,Hf and their alloys: experimental data, new correlations and implications for chemical bonding models

    Energy Technology Data Exchange (ETDEWEB)

    Grad, G.B.; Benites, G.M. [Comision Nacional de Energia Atomica, San Carlos de Bariloche (Argentina). Centro Atomico Bariloche; Aurelio, G. [Departamento de Fisica, Universidad del Comahue, 8300, Neuquen (Argentina); Fernandez Guillermet, A. [Centro Atomico Bariloche, 8400, San Carlos de Bariloche (Argentina)

    1999-12-15

    An analysis is performed of the experimental information on the key interatomic distances (IDs) of the AlB{sub 2} type structure, the so-called omega ({omega}) phase in Ti and Zr, as well as in Ti-V and Zr-Nb alloys. Various remarkable correlations are found between these IDs and standard measures of the atomic size, and with Pauling's bond-lengths. These observations are discussed in the light of the phenomenological bonding pictures of the {omega} structure, and with our recent ab initio calculations of the electronic structure of this phase. (orig.)

  15. Influence of bond length variation on correlated static exchange potential: A case study in e--N2 scattering

    Science.gov (United States)

    Ghose, Keya Basu; Pal, Sourav

    1994-03-01

    We discuss in this note how the correlated static exchange potential changes with bond length for N2 molecule where the earlier extensive results at equilibrium exist. We have used many-body coupled cluster technique for this study. Its relevance to e--N2 scattering is also discussed.

  16. Correlation of Dative Bond Length and Donor Proton Affinity in Adducts of SO 3: A Good Predictor for HCCCN-SO 3

    Science.gov (United States)

    Hunt, S. W.; Fiacco, D. L.; Craddock, M.; Leopold, K. R.

    2002-04-01

    The rotational spectrum of HCCCN-SO3 has been observed using Fourier transform microwave spectroscopy. The vibrationally averaged structure is that of a symmetric top, with the HCCCN axis along the C3 axis of the SO3, and the nitrogen end near the sulfur. The N-S bond length is 2.567(13) Å, which is slightly shorter than the sum of the van der Waals radii. The NSO angle is 91.7(4)°, indicating a small but distinct distortion of the SO3 from planarity, and the N-S interaction can be described as a chemical bond in an early stage of its formation. The N-S bond lengths in a series of SO3 adducts with amines, nitriles, and pyridine are shown to correlate well with the proton affinities of the bases. In addition, for the bases considered here, the proton affinities vary in a regular manner with the ionization energies corresponding to removal of a lone pair electron. Thus, the trend in proton affinities follows the variation in energy gap between donor and acceptor orbitals in these complexes, accounting for the utility of the proton affinity in correlating aspects of structure and bonding across the series.

  17. The estimation of CO bond length changes in the excited states of transition metal carbonyls

    Science.gov (United States)

    Morrison, Sara L.; Turner, James J.

    1994-01-01

    Advances in vibrational spectroscopy have led to increased knowledge of shortlived excited states. In the case of transition metal carbonyl compounds, time-resolved infrared spectra can be measured directly. The CO energy factored force constants are used to estimate the CO bond length distortions upon excitation. The new empirical relationship rCO = 1.674 - 0.184 ln kCO allows excited states CO bond lenghts to be calculated with a standard deviation of ±0.005 Å. For energy factored systems it is deemed unnecessary to calculate pseudodiatomic frequencies ( vPD) from the potential energy distribution.

  18. Electron-electron interactions in the chemical bond: ``1/3” Effect in the bond length of hydrogen molecule

    Indian Academy of Sciences (India)

    P Ganguly

    2001-10-01

    The prominent ``1/3” effect observed in the Hall effect plateaus of twodimensional electron gas (2DEG) systems has been postulated to indicating 1/3 fractional charge quasiparticle excitations arising from electron-electron interactions. Tunneling shot-noise experiments on 2DEF exhibiting fractional quantum Hall effect (FQHE) shows evidence for tunnelling of particles with and /3 charges for a constant band mass. A ``1/3” effect in the hydrogen molecule is seen in as much as its internuclear distance, - = - + +, with |+/-| = 1/3. This is examined in terms of electron-electron interactions involving electron- and hole quasiparticles, (-) and (ℎ+), equivalent to those observed in FQHE shot-noise experiments. The (/) ratio of the (-) and (ℎ+) quasiparticles is kept at 1: -3. Instead of a 2DEG, these particles are treated as being in flat Bohr orbits. A treatment in the language of charge-flux tube composites for the hydrogen atom as well as the hydrogen molecule is attempted. Such treatment gives important insights into changes in chemical potential and bond energy on crossing a phase boundary during the atom-bond transition as well as on models for FQHE itself.

  19. Development of bond-length alternation in very large carbon rings: LDA pseudopotential results

    Science.gov (United States)

    Bylaska, Eric J.; Weare, John H.; Kawai, Ryoichi

    1998-09-01

    Carbon rings Cn and infinite chains C∞ are investigated by molecular-orbital and band-structure calculations within the local-density approximation. Carbon rings C4N (N=20). For the infinite carbon chain uniform Brillouin-zone sampling with an even number of points Ns gives bond alternation. An odd number of sampling points gives no bond alternation for less than Ns=41. In the large Ns limit even and odd sampling lead to an upper and lower bound of 0.070a0 and 0.065a0 for bond alternation and 0.021-0.090 millihartrees/atom for condensation energy.

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

    Energy Technology Data Exchange (ETDEWEB)

    Oeiras, R. Y.; Silva, E. Z. da [Institute of Physics “Gleb Wataghin”, University of Campinas-Unicamp, 13083-859 Campinas, SP (Brazil)

    2014-04-07

    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.

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

    Science.gov (United States)

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

    2014-04-01

    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. Comparison of Shear Bond Strengths of three resin systems for a Base Metal Alloy bonded to

    Directory of Open Access Journals (Sweden)

    Jlali H

    1999-12-01

    Full Text Available Resin-bonded fixed partial dentures (F.P.D can be used for conservative treatment of partially edentulous"npatients. There are numerous studies regarding the strength of resin composite bond to base meta! alloys. Shear bond"nstrength of three resin systems were invistigated. In this study these systems consisted of: Panavia Ex, Mirage FLC and"nMarathon V. Thirty base metal specimens were prepared from rexillium III alloy and divided into three groups. Then each"ngroup was bonded to enamel of human extracted molar teeth with these systems. All of specimens were stored in water at"n37ac for 48 hours. A shear force was applied to each specimen by the instron universal testing machine. A statistical"nevaluation of the data using one-way analysis of variance showed that there was highly significant difference (P<0.01"nbetween the bond strengths of these three groups."nThe base metal specimens bonded with panavia Ex luting agent, exhibited the highest mean bond strength. Shear bond"nstrength of the specimens bonded to enamel with Mirage F1C showed lower bond strenght than panavia EX. However, the"nlowest bond strength was obtained by the specimens bonded with Marathon V.

  3. Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional

    Science.gov (United States)

    Chabbal, Sylvain; Jacquemin, Denis; Adamo, Carlo; Stoll, Hermann; Leininger, Thierry

    2010-10-01

    In this work, we present the application of the hybrid short-range density functional theory/long-range MP2 energy gradients to the bond length alternation in polymethineimine and polyacetylene conjugated oligomers. Compared to other density functional calculations, our results are quite superior, even to fourth rung functionals, usually better than MP2 and very close to the available CCSD(T) values.

  4. Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional.

    Science.gov (United States)

    Chabbal, Sylvain; Jacquemin, Denis; Adamo, Carlo; Stoll, Hermann; Leininger, Thierry

    2010-10-21

    In this work, we present the application of the hybrid short-range density functional theory/long-range MP2 energy gradients to the bond length alternation in polymethineimine and polyacetylene conjugated oligomers. Compared to other density functional calculations, our results are quite superior, even to fourth rung functionals, usually better than MP2 and very close to the available CCSD(T) values.

  5. 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)).

  6. 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.

  7. Variation of the Pole Length in Pole-Oriented Bonded Rings due to the Location and Number of Injection Points

    Directory of Open Access Journals (Sweden)

    Katharina H. Kurth

    2017-01-01

    Full Text Available Polymer bonded magnets are compounds consisting of a polymer matrix with embedded hard magnetic filler particles. These materials are mainly used in applications in actor or sensor technology. One example is the application as multipolar encoder wheel in magnetic sensors. Depending on the application different requirements have to be fulfilled, such as a high pole length accuracy and repeatability. This investigation deals with the production of multipolar rings in the injection molding process for sensor applications and influences of the design of the gating system on the pole length accuracy. It is shown that the number of injection points and developing weld lines, as well as the positioning of the injection points, has a major influence on the magnetization characteristics of the molded rings. In general, a positioning of injection points and weld lines in the pole pitch and higher number of injection points lead to rings with a high reproduction accuracy of the pole length of the mold.

  8. Bond Mechanisms in Fiber Reinforced Cement-Based Composites

    Science.gov (United States)

    1989-08-01

    Symposium on "Cement Based Composites: Bonding in Cementitious Composites," S. Mindess and S. Shah, Editors. 44. Nilson, A. H., "Bond Stress-Slip...Society Symposium on "Cement Based Composites: Bonding in Cementitious Composites," held in Boston, December 2 to 4, 1987, S. Mindess and S. Shah, 0

  9. Understanding Pd-Pd bond length variation in (PNP)Pd-Pd(PNP) dimers.

    Science.gov (United States)

    Walensky, Justin R; Fafard, Claudia M; Guo, Chengyun; Brammell, Christina M; Foxman, Bruce M; Hall, Michael B; Ozerov, Oleg V

    2013-03-04

    Analysis of the structures of three (PNP)Pd-Pd(PNP) dimers [where PNP stands for anionic diarylamido/bis(phosphine) pincer ligands] has been carried out with the help of single-crystal X-ray diffractometry and density functional theory (DFT) calculations on isolated molecules. The three dimers under study possess analogous ancillary ligands; two of them differ only by an F versus Me substituent in a remote (five bonds away from Pd) position of the pincer ligand. Despite these close similarities, X-ray structural determinations revealed two distinct structural motifs: a highly symmetric molecule with a long Pd-Pd bond or a highly distorted molecule with Pd-Pd bonds ca. 0.14 Å shorter. DFT calculations on a series of (PNP)Pd-Pd(PNP) dimers (as molecules in the gas phase) confirmed the existence of these distinct minima for dimers carrying large isopropyl substituents on the P-donor atoms (as in the experimental structure). These minima are nearly isoergic conformers. Evidently, the electronically preferred symmetric structure for the dimer (with a square-planar environment about Pd and a linear N-Pd-Pd-N vector) is not sterically possible with the preferred Pd-Pd distance. Thus, the minima correspond to either a symmetric structure with a long Pd-Pd bond distance or a structure with a short Pd-Pd distance but with substantial distortions in the Pd coordination environment to alleviate steric conflict. This notion is supported by finding only a single minimum (symmetric and with short Pd-Pd bonds) for each of the dimers carrying smaller substituents (H or Me) on the P atoms, regardless of the remote substitution.

  10. Network Packet Length Covert Channel Based on Empirical Distribution Function

    Directory of Open Access Journals (Sweden)

    Lihua Zhang

    2014-06-01

    Full Text Available Network packet length covert channel modulates secret message bits onto the packet lengths to transmit secret messages. In this paper, a novel network packet length covert channel is proposed. The proposed scheme is based on the empirical distribution function of packet length series of legitimate traffic. Different from the existing schemes, the lengths of packets which are generated by the covert sender follow the distribution of normal traffic more closely in our scheme. To validate the security of the proposed scheme, the state-of-the-art packet length covert channel detection algorithm is adopted. The experimental results show that the packet length covert channel provides a significant performance improvement in detection resistance meanings

  11. Quantification of the push-pull effect in substituted alkynes. Evaluation of +/-I/+/-M substituent effects in terms of C[triple bond]C bond length variation.

    Science.gov (United States)

    Kleinpeter, Erich; Frank, Andrea

    2009-06-18

    (13)C chemical shifts of alkynes, published to date, were computed at the DFT (B3LYP/6-311G*) level of theory and compared with the experimental delta values, and the agreement was employed as a measure of quality for the underlying structures. For the corresponding global minima structures, thus obtained, the occupation quotients of antibonding pi* and bonding pi orbitals (pi*(C[triple bond]C)/pi(C[triple bond]C)) and the bond lengths (d(C[triple bond]C)) of the central C[triple bond]C triple bond were computed and correlated to each other. The linear dependence obtained for the two push-pull parameters d(C[triple bond]C) and pi*(C[triple bond]C)/pi(C[triple bond]C) quantifies changes in the push-pull effect of substituents while deviations from the best line of fit indicate and ascertain quantitatively to what extend the inductive (+/-I) substituent effect changes with respect to the bond length of the C[triple bond]C triple bond.

  12. Deduction of bond length changes of symmetric molecules from experimental vibrational progressions, including a topological mass factor.

    Science.gov (United States)

    Su, Jing; Wei, Fan; Schwarz, W H E; Li, Jun

    2012-12-20

    The change ΔR(x) of bond length R(x) for atom X in a molecule upon electronic transition can be derived from the intensities I(i) of the vibrational stretching progression v = 0 → i of the electronic absorption or emission spectrum. In many cases, a simple model is sufficient for a reasonable estimate of ΔR(x). For symmetric molecules, however, conceptual problems in the literature of many decades are evident. The breathing modes of various types of symmetric molecules X(n) and AX(n) (A at the center) are here discussed. In the simplest case of a harmonic vibration of the same mode in the initial and final electronic states, we obtain ΔR(x) ≈ [2S/(ωm(x))](1/2)/w(1/2) (all quantities in atomic units). ω and S are respectively the observed vibrational quanta and the Huang-Rhys factor (corresponding, e.g., to the vibrational intensity ratio I(1)/I(0) ≈ S), m(x) is the mass of vibrating atom X, and w is a topological factor for molecule X(n) or AX(n). The factor 1/w(1/2) in the expression for ΔR(x) must not be neglected. The spectra and bond length changes of several symmetric molecules AX(n) and X(n) are discussed. The experimental bond length changes correctly derived with factor 1/w(1/2) are verified by reliable quantum chemical calculations.

  13. Relation between bond-length alternation and two-photon absorption of a push pull conjugated molecules: a quantum-chemical study

    Science.gov (United States)

    Bartkowiak, W.; Zaleśny, R.; Leszczynski, J.

    2003-02-01

    The results of the semiempirical study of the structure/property relationships for the two-photon absorption cross-section ( δ) of a series of prototypical π-conjugated push-pull molecules are presented. The calculations of δ for the first charge-transfer (CT) excited state were performed as a function of the bond length alternation (BLA). The molecular hyperpolarizabilities ( β and γ) were calculated using the finite-field (FF) method. The obtained data were analyzed based on the simple two-state models. A strong dependence of δ on the BLA parameter was noticed.

  14. Relation between bond-length alternation and two-photon absorption of a push-pull conjugated molecules: a quantum-chemical study

    Energy Technology Data Exchange (ETDEWEB)

    Bartkowiak, W.; Zalesny, R.; Leszczynski, J

    2003-02-01

    The results of the semiempirical study of the structure/property relationships for the two-photon absorption cross-section ({delta}) of a series of prototypical {pi}-conjugated push-pull molecules are presented. The calculations of {delta} for the first charge-transfer (CT) excited state were performed as a function of the bond length alternation (BLA). The molecular hyperpolarizabilities ({beta} and {gamma}) were calculated using the finite-field (FF) method. The obtained data were analyzed based on the simple two-state models. A strong dependence of {delta} on the BLA parameter was noticed.

  15. Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene

    Science.gov (United States)

    Jacquemin, Denis; Perpète, Eric. A.; Ciofini, Ilaria; Adamo, Carlo

    2005-04-01

    The bond length alternation (BLA) of increasingly long polyacetylene oligomers has been computed using various wavefunction methods of increasing accuracy and several DFT models, including standard GGA and the most-recent meta-GGA and hybrid functionals. Our results show the meta-GGA functionals do not offer any significant improvement with respect to the GGA approaches, both providing too small values for the BLA. More accurate results are obtained with hybrid approaches, where, instead, the percent of HF exchange rules the quantitative result. In particular, hybrids including 25% of HF exchange are the most accurate, whereas TPSSh, O3LYP, τ-HCTHh provide only poor estimates.

  16. Observation of Ultrafast Bond-length Expansion at the Initial Stage of Laser Ablation by Picosecond Time-resolved EXAFS

    Science.gov (United States)

    Oguri, Katsuya; Okano, Yasuaki; Nishikawa, Tadashi; Nakano, Hidetoshi

    We have demonstrated a time-resolved extended X-ray absorption fine structure (EXAFS) technique by using a femtosecond laser produced plasma soft X-ray source. By applying this technique to the measurement of the initial stage of the laser ablation in Si foil, we were able to observe a slight shortening of the EXAFS oscillation period. This result suggests that the Si-Si atomic bond length expands as a result of the solid-liquid phase transition in Si. The realization of this technique is the first step toward understanding atomic structural dynamics during a chemical reaction.

  17. Intramolecular bond length dependence of the anisotropic dispersion coefficients for interactions of rare gas atoms with N2, CO, Cl2, HCl and HBr

    Science.gov (United States)

    Hettema, Hinne; Wormer, Paul E. S.; Thakkar, Ajit J.

    Ab initio many body perturbation theory is used to calculate the imaginary frequency multipole polarizabilities of N2, Cl2, CO, HCl and HBr as a function of bond length. These are combined with previously calculated dynamic polarizabilities for rare gas atoms to obtain the intramolecular bond length dependence of the anisotropic dispersion and induction coefficients through R-8 for AB-X (AB = N2, Cl2, CO, HCl, HBr and X = He, Ne, Ar, Kr, Xe) interactions.

  18. Bis(alkyl) rare-earth complexes coordinated by bulky tridentate amidinate ligands bearing pendant Ph2P[double bond, length as m-dash]O and Ph2P[double bond, length as m-dash]NR groups. Synthesis, structures and catalytic activity in stereospecific isoprene polymerization.

    Science.gov (United States)

    Rad'kova, Natalia Yu; Tolpygin, Aleksei O; Rad'kov, Vasily Yu; Khamaletdinova, Nadia M; Cherkasov, Anton V; Fukin, Georgi K; Trifonov, Alexander A

    2016-11-22

    A series of new tridentate amidines 2-[Ph2P[double bond, length as m-dash]X]C6H4NHC(tBu)[double bond, length as m-dash]N(2,6-R2C6H3) (X = O, R = iPr (1); X = S, R = Me (2); X = NPh, R = Me (3); X = N(2,6-Me2C6H3), R = Me (4)) bearing various types of donor Ph2P[double bond, length as m-dash]X groups in a pendant chain was synthesized. Bis(alkyl) complexes {2-[Ph2P[double bond, length as m-dash]X]C6H4NC(tBu)N(2,6-R2C6H3)}Ln(CH2SiMe3)2 (Ln = Y, X = O, R = iPr (5); Ln = Er, X = O, R = iPr (6); Ln = Lu, X = O, R = iPr (7); Ln = Y, X = NPh, R = Me (8); Ln = Lu, X = NPh, R = Me (9); Ln = Lu, X = N(2,6-Me2C6H3), R = Me (10)) were prepared using alkane elimination reactions of 1, 3 and 4 with Ln(CH2SiMe3)3(THF)2 (Ln = Y, Er, Lu) in toluene and were isolated in 45 (5), 62 (6), 56 (7), 65 (8), 60 (9), and 60 (10) % yields respectively. The X-ray diffraction studies showed that complexes 6-8 are solvent free and feature intramolecular coordination of the P[double bond, length as m-dash]X (X = O, NPh) group to the lanthanide ions. The ternary systems 5-10/borate/AlR3 (borate = [PhNHMe2][B(C6F5)4], [Ph3C][B(C6F5)4], AlR3 = AliBu3, AliBu2H; molar ratio = 1/1/10 or 1/1/1, toluene) proved to be active in isoprene polymerization and enable complete conversion of 1000-10 000 equivalents of the monomer into a polymer at 25 °C within 0.5-24 h affording polyisoprenes with polydispersities Mw/Mn = 1.22-3.18. A comparative study of the catalytic performance of the bis(alkyl) complexes coordinated by tridentate amidinate ligands containing different pendant donor groups demonstrated that replacement of the Ph2P[double bond, length as m-dash]O group by Ph2P[double bond, length as m-dash]NPh leads to a switch of stereoselectivity in isoprene polymerization from cis-1,4 (up to 98.5%) to trans-1,4 (up to 84.8%). And conversely introduction of methyl substituents in the 2,6 positions of the phenyl group of the Ph2P[double bond, length as m-dash]NPh fragment allows us to restore the 1,4-cis

  19. Bond-length variation in InxGa1-xAs/InP strained epitaxial layers

    Science.gov (United States)

    Romanato, F.; de Salvador, D.; Berti, M.; Drigo, A.; Natali, M.; Tormen, M.; Rossetto, G.; Pascarelli, S.; Boscherini, F.; Lamberti, C.; Mobilio, S.

    1998-06-01

    Tensile and compressive InxGa1-xAs epilayers grown on [001] InP substrates have been analyzed by fluorescence-detected x-ray-absorption fine structure in order to investigate the length variation suffered by Ga-As and In-As atomic bonds under epitaxial strain. A morphological and structural analysis had previously been performed in order to select only pseudomorphic samples with high lattice quality. A clear variation of the nearest-neighbor distances proportional to the tetragonal distortion of the film has been detected. We discuss the relationship between the long- and short-range descriptions of strain accommodation in the framework of an analytical model.

  20. Atomic ordering and systematics of bonding lengths in the Ti-V omega phase: a neutron diffraction study

    Energy Technology Data Exchange (ETDEWEB)

    Benites, G.M.; Guillermet, A.F. [Consejo Nacional de Investigaciones Cientificas y Tecnicas, Centro Atomico Bariloche (Argentina); Aurelio, G. [Universidad Nacional del Comahue, Buenos Aires 1400, 8300 Neuquen (Argentina); Cuello, G.J.; Bermejo, F.J. [Instituto de Estructura de la Materia, Consejo Superior de Investigaciones Cientificas y Tecnicas, Serrano 123, Madrid E-28006 (Spain)

    1999-03-04

    A new model describing the structural and bonding properties of the omega ({Omega}) phase in Zr-Nb alloys has recently been presented [12]. This model, which was aimed at explaining the composition dependence of the bonding lengths, predicts that the {Omega} phase is ordered, i.e., that some crystallographic sites are preferentially occupied by Zr atoms. Such feature, which should in principle be observed in other, related {Omega} phases, has not yet been tested against direct measurements. This problem has now been studied in the Ti-V system, which is the analogue of Zr-Nb in the 3d-transition series. Neutron diffraction measurements have been performed in quenched Ti-V alloys with V contents between 14 and 17 at.%. The diffraction spectra have been analysed using the Rietveld method, and a systematic analysis is reported here of the possibility of deviations from the random occupation of the two sublattices which are distinguished in the {Omega} structure. In addition, these new diffraction data are used in an evaluation of the shortest interatomic distances which are relevant for a comparison with the predictions of the model of Grad et al. (orig.) 28 refs.

  1. Pricing for Catastrophe Bonds Based on Expected-value Model

    Directory of Open Access Journals (Sweden)

    Junfei Chen

    2013-02-01

    Full Text Available As the catastrophes cannot be avoided and result in huge economic losses, therefore the compensation issue for catastrophe losses become an important research topic. Catastrophe bonds can effectively disperse the catastrophe risks which mainly undertaken by the government and the insurance companies currently and focus on capital more effectively in broad capital market, therefore to be an ideal catastrophe securities product. This study adopts Expectancy Theory to supplement and improve the pricing of catastrophe bonds based on Value Theory. A model of expected utility is established to determine the conditions of the expected revenue R of catastrophe bonds. The pricing model of the value function is used to get the psychological value of R,U (R-R‾, for catastrophe bonds. Finally, the psychological value is improved by the value according to expected utility and this can more accurately evaluate catastrophe bonds at a reasonable price. This research can provide decision-making for the pricing of catastrophe bonds.

  2. 共价键长的变化规律及计算%Variation Rule of Covalent Bond Length and Its Calculation Method

    Institute of Scientific and Technical Information of China (English)

    徐永群; 陈年友

    2001-01-01

    研究了共价键长的变化规律,提出了两个影响键长的参数,即配位体的半径与中心原子半径之比Rratio和由中心原子组成的基团的拓扑指数F2,用BP神经网络法逼近了50个、预测了11个简单无机分子中非含氢原子键的键长,其计算误差基本上在2pm以内。%The variation rule of covalent bond lengths is investigated.Two parameters which influence covalent bond lengths are presented: the radius ratio of the ligand to the centre atom and the topological index of the group of centre atom.With BP neural networks, 50 bond lengths have been approached and other 11 bond lengths have been forecasted. Errors of calculated bond lengths is almost within 2pm.

  3. Innovations in bonding to zirconia-based materials: Part I

    NARCIS (Netherlands)

    Abou Shelib, M.N.M.; Matinlinna, J.P.; Salameh, Z.; Ounsi, H.

    2008-01-01

    Abstract Objectives Establishing a reliable bond to zirconia-based materials has proven to be difficult which is the major limitation against fabricating adhesive zirconia restorations. This bond could be improved using novel selective infiltration etching conditioning in combination with engineered

  4. Raman spectroscopic determination of the length, strength, compressibility, Debye temperature, elasticity, and force constant of the C-C bond in graphene.

    Science.gov (United States)

    Yang, X X; Li, J W; Zhou, Z F; Wang, Y; Yang, L W; Zheng, W T; Sun, Chang Q

    2012-01-21

    From the perspective of bond relaxation and bond vibration, we have formulated the Raman phonon relaxation of graphene, under the stimuli of the number-of-layers, the uni-axial strain, the pressure, and the temperature, in terms of the response of the length and strength of the representative bond of the entire specimen to the applied stimuli. Theoretical unification of the measurements clarifies that: (i) the opposite trends of the Raman shifts, which are due to the number-of-layers reduction, of the G-peak shift and arises from the vibration of a pair of atoms, while the D- and the 2D-peak shifts involve the z-neighbor of a specific atom; (ii) the tensile strain-induced phonon softening and phonon-band splitting arise from the asymmetric response of the C(3v) bond geometry to the C(2v) uni-axial bond elongation; (iii) the thermal softening of the phonons originates from bond expansion and weakening; and (iv) the pressure stiffening of the phonons results from bond compression and work hardening. Reproduction of the measurements has led to quantitative information about the referential frequencies from which the Raman frequencies shift as well as the length, energy, force constant, Debye temperature, compressibility and elastic modulus of the C-C bond in graphene, which is of instrumental importance in the understanding of the unusual behavior of graphene.

  5. Maximum length scale in density based topology optimization

    DEFF Research Database (Denmark)

    Lazarov, Boyan Stefanov; Wang, Fengwen

    2017-01-01

    The focus of this work is on two new techniques for imposing maximum length scale in topology optimization. Restrictions on the maximum length scale provide designers with full control over the optimized structure and open possibilities to tailor the optimized design for broader range...... of manufacturing processes by fulfilling the associated technological constraints. One of the proposed methods is based on combination of several filters and builds on top of the classical density filtering which can be viewed as a low pass filter applied to the design parametrization. The main idea...

  6. On the variation of bond length during large-amplitude bending from electron diffraction: the case of CaCl 2

    Science.gov (United States)

    Hargittai, Magdolna; Veszprémi, Tamás; Pasinzki, Tibor

    1994-09-01

    All geometrical parameters, including bond lengths, are influenced by large-amplitude vibrations. The magnitude of this effect was examined for metal dihalides performing large-amplitude bending motions, using CaCl 2 as an example. By using quantum chemical calculations it was shown that the effect of bending on the bond length is very sensitive to the choice of basis set. A dynamic electron diffraction analysis, augmented with quantum chemical calculations, revealed that the effect of bending on the bond length is of moderate magnitude within experimental error. This fact contrasts with the consequences of other motions, in particular stretching, that must always be accounted for in any meaningful comparison of experimental and computed structures.

  7. An improved EZBC algorithm based on block bit length

    Science.gov (United States)

    Wang, Renlong; Ruan, Shuangchen; Liu, Chengxiang; Wang, Wenda; Zhang, Li

    2011-12-01

    Embedded ZeroBlock Coding and context modeling (EZBC) algorithm has high compression performance. However, it consumes large amounts of memory space because an Amplitude Quadtree of wavelet coefficients and other two link lists would be built during the encoding process. This is one of the big challenges for EZBC to be used in real time or hardware applications. An improved EZBC algorithm based on bit length of coefficients was brought forward in this article. It uses Bit Length Quadtree to complete the coding process and output the context for Arithmetic Coder. It can achieve the same compression performance as EZBC and save more than 75% memory space required in the encoding process. As Bit Length Quadtree can quickly locate the wavelet coefficients and judge their significance, the improved algorithm can dramatically accelerate the encoding speed. These improvements are also beneficial for hardware. PACS: 42.30.Va, 42.30.Wb

  8. Linear optical properties and their bond length dependence of yttrium bromide from ab initio and density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Alipour, Mojtaba, E-mail: malipour@shirazu.ac.ir [Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454 (Iran, Islamic Republic of); Mohajeri, Afshan, E-mail: amohajeri@shirazu.ac.ir [Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454 (Iran, Islamic Republic of)

    2011-08-25

    Graphical abstract: The electronic properties such as the static dipole polarizability, anisotropy of the polarizability, and dipole moment of yttrium bromide, YBr (X{sup 1}{Sigma}) have been theoretically studied. Highlights: {yields} Conventional ab initio and density functional theory methods were employed to study linear optical properties of YBr molecule. {yields} Properties derivatives and their level of theory dependence were studied. {yields} Electron correlation effects and rovibrational corrections have also been discussed. - Abstract: We have employed conventional ab initio and density functional theory methods to study the electronic properties such as the mean static dipole polarizability, {alpha}-bar, anisotropy of the polarizability, {Delta}{alpha}, and dipole moment, {mu}, of yttrium bromide. The bond length dependence of properties is determined at different levels of theory and appropriate expansions around experimental internuclear distance have been presented. Moreover, the first and second geometrical derivatives for each property are quantified and their level of theory dependence has been analyzed. To study the effect of molecular rotation and vibration on the electronic properties, the rovibrational corrections have also been carried out. It is found that these corrections are less pronounced for considered properties of YBr. In all calculations, the electron correlation effects have been considered and discussed. The obtained results show that the electron correlation is more significant in the calculation of the mean and the anisotropy of dipole polarizability.

  9. A study of hydrogen-bond dynamics in carboxylic acids by NMR T1 measurements: isotope effects and hydrogen-bond length dependence

    Science.gov (United States)

    Agaki, T.; Imashiro, F.; Terao, T.; Hirota, N.; Hayashi, S.

    1987-08-01

    Proton (deuteron) transfer of hydrogen bonds in benzoic, glutaric and p-formylbenzoic acids was studied by proton (deuteron) T1 measurements. Deuteration of carboxylic protons was found to increase the barriers to classical proton jumping as well as quantum-mechanical tunneling. The former barriers increase as the hydrogen-bond distance increases.

  10. Bond graph model-based fault diagnosis of hybrid systems

    CERN Document Server

    Borutzky, Wolfgang

    2015-01-01

    This book presents a bond graph model-based approach to fault diagnosis in mechatronic systems appropriately represented by a hybrid model. The book begins by giving a survey of the fundamentals of fault diagnosis and failure prognosis, then recalls state-of-art developments referring to latest publications, and goes on to discuss various bond graph representations of hybrid system models, equations formulation for switched systems, and simulation of their dynamic behavior. The structured text: • focuses on bond graph model-based fault detection and isolation in hybrid systems; • addresses isolation of multiple parametric faults in hybrid systems; • considers system mode identification; • provides a number of elaborated case studies that consider fault scenarios for switched power electronic systems commonly used in a variety of applications; and • indicates that bond graph modelling can also be used for failure prognosis. In order to facilitate the understanding of fault diagnosis and the presented...

  11. Synthesis of -C[double bond, length as m-dash]N- linked covalent organic frameworks via the direct condensation of acetals and amines.

    Science.gov (United States)

    Li, Zhi-Jun; Ding, San-Yuan; Xue, Hua-Dong; Cao, Wei; Wang, Wei

    2016-06-01

    We demonstrate herein a facile approach for constructing -C[double bond, length as m-dash]N- linked COFs from acetals. Three new COFs (imine-linked LZU-20, hydrazone-linked LZU-21, and azine-linked LZU-22) were synthesized by the direct condensation of dimethyl acetals and amines. All the synthesized COFs are highly crystalline and exhibit good thermal stability.

  12. BIT LENGTH REPLACEMENT STEGANOGRAPHY BASED ON DCT COEFFICIENTS

    Directory of Open Access Journals (Sweden)

    K B Shiva Kumar

    2010-08-01

    Full Text Available Steganography is a means of establishing secret communication through public channel in an artistic manner. In this paper, we propose Bit Length Replacement Steganography Based on DCT Coefficients (BLSDCT . The cover image is segmented into 8*8 blocks and DCT is applied on each block. The numbers of payload MSB bits are embedded into DCT coefficients of the cover image based on the values of DCT oefficients. It is observed that the proposed algorithm has better PSNR, Security and capacity compared to the existing algorithm.

  13. Spectrum-based kernel length estimation for Gaussian process classification.

    Science.gov (United States)

    Wang, Liang; Li, Chuan

    2014-06-01

    Recent studies have shown that Gaussian process (GP) classification, a discriminative supervised learning approach, has achieved competitive performance in real applications compared with most state-of-the-art supervised learning methods. However, the problem of automatic model selection in GP classification, involving the kernel function form and the corresponding parameter values (which are unknown in advance), remains a challenge. To make GP classification a more practical tool, this paper presents a novel spectrum analysis-based approach for model selection by refining the GP kernel function to match the given input data. Specifically, we target the problem of GP kernel length scale estimation. Spectrums are first calculated analytically from the kernel function itself using the autocorrelation theorem as well as being estimated numerically from the training data themselves. Then, the kernel length scale is automatically estimated by equating the two spectrum values, i.e., the kernel function spectrum equals to the estimated training data spectrum. Compared with the classical Bayesian method for kernel length scale estimation via maximizing the marginal likelihood (which is time consuming and could suffer from multiple local optima), extensive experimental results on various data sets show that our proposed method is both efficient and accurate.

  14. Bonding and Integration Technologies for Silicon Carbide Based Injector Components

    Science.gov (United States)

    Halbig, Michael C.; Singh, Mrityunjay

    2008-01-01

    Advanced ceramic bonding and integration technologies play a critical role in the fabrication and application of silicon carbide based components for a number of aerospace and ground based applications. One such application is a lean direct injector for a turbine engine to achieve low NOx emissions. Ceramic to ceramic diffusion bonding and ceramic to metal brazing technologies are being developed for this injector application. For the diffusion bonding, titanium interlayers (PVD and foils) were used to aid in the joining of silicon carbide (SiC) substrates. The influence of such variables as surface finish, interlayer thickness (10, 20, and 50 microns), processing time and temperature, and cooling rates were investigated. Microprobe analysis was used to identify the phases in the bonded region. For bonds that were not fully reacted an intermediate phase, Ti5Si3Cx, formed that is thermally incompatible in its thermal expansion and caused thermal stresses and cracking during the processing cool-down. Thinner titanium interlayers and/or longer processing times resulted in stable and compatible phases that did not contribute to microcracking and resulted in an optimized microstructure. Tensile tests on the joined materials resulted in strengths of 13-28 MPa depending on the SiC substrate material. Non-destructive evaluation using ultrasonic immersion showed well formed bonds. For the joining technology of brazing Kovar fuel tubes to silicon carbide, preliminary development of the joining approach has begun. Various technical issues and requirements for the injector application are addressed.

  15. Understanding the Formation of Limited Interlamellar Bonding in Plasma Sprayed Ceramic Coatings Based on the Concept of Intrinsic Bonding Temperature

    Science.gov (United States)

    Yao, Shu-Wei; Tian, Jia-Jia; Li, Chang-Jiu; Yang, Guan-Jun; Li, Cheng-Xin

    2016-12-01

    Interlamellar bonding is an important factor controlling the mechanical, thermal and electrical properties of plasma sprayed ceramic coatings. In order to understand the formation of limited interlamellar bonding, a theoretical model is proposed based on the concept of the intrinsic bonding temperature. The numerical simulation of the interface temperature between a molten splat and underlying splats was performed for splats with uniform and non-uniform thickness, in order to reveal the conditions for the interlamellar bonding formation. The interlamellar bonding ratio was theoretically estimated based on the bonding forming conditions. The features of interlamellar bonding revealed by the simulation agree well with the experimental observations. The bonding ratio of plasma sprayed coatings is significantly influenced by the distribution of splat thickness. According to the distribution of Al2O3 splat thickness in the coating, the theoretical estimation of bonding ratio yielded a value of 0.41 for the plasma sprayed Al2O3 coating at the ambient atmosphere conditions, which is reasonably consistent with the observation value. Therefore, the limited interlamellar bonding can be reasonably explained based on the sufficient condition that the maximum interface temperature between a molten splat and underlying splats is larger than the intrinsic bonding temperature.

  16. Similarity theory based on the Dougherty-Ozmidov length scale

    CERN Document Server

    Grachev, Andrey A; Fairall, Christopher W; Guest, Peter S; Persson, P Ola G

    2014-01-01

    Local similarity theory is suggested based on the Brunt-Vaisala frequency and the dissipation rate of turbulent kinetic energy instead the turbulent fluxes used in the traditional Monin-Obukhov similarity theory. Based on dimensional analysis (Pi theorem), it is shown that any properly scaled statistics of the small-scale turbulence are universal functions of a stability parameter defined as the ratio of a reference height z and the Dougherty-Ozmidov length scale which in the limit of z-less stratification is linearly proportional to the Obukhov length scale. Measurements of atmospheric turbulence made at five levels on a 20-m tower over the Arctic pack ice during the Surface Heat Budget of the Arctic Ocean experiment (SHEBA) are used to examine the behaviour of different similarity functions in the stable boundary layer. It is found that in the framework of this approach the non-dimensional turbulent viscosity is equal to the gradient Richardson number whereas the non-dimensional turbulent thermal diffusivit...

  17. A new algebraic transition model based on stress length function

    Science.gov (United States)

    Xiao, Meng-Juan; She, Zhen-Su

    2016-11-01

    Transition, as one of the two biggest challenges in turbulence research, is of critical importance for engineering application. For decades, the fundamental research seems to be unable to capture the quantitative details in real transition process. On the other hand, numerous empirical parameters in engineering transition models provide no unified description of the transition under varying physical conditions. Recently, we proposed a symmetry-based approach to canonical wall turbulence based on stress length function, which is here extended to describe the transition via a new algebraic transition model. With a multi-layer analytic form of the stress length function in both the streamwise and wall normal directions, the new model gives rise to accurate description of the mean field and friction coefficient, comparing with both the experimental and DNS results at different inlet conditions. Different types of transition process, such as the transition with varying incoming turbulence intensities or that with blow and suck disturbance, are described by only two or three model parameters, each of which has their own specific physical interpretation. Thus, the model enables one to extract physical information from both experimental and DNS data to reproduce the transition process, which may prelude to a new class of generalized transition model for engineering applications.

  18. Na-induced bonding and bond-length changes for CO on Pt(111): A near-edge x-ray-absorption fine-structure study

    Energy Technology Data Exchange (ETDEWEB)

    Sette, F.; Stoehr, J.; Kollin, E.B.; Dwyer, D.J.; Gland, J.L.; Robbins, J.L.; Johnson, A.L.

    1985-03-04

    Near-edge x-ray absorption fine-structure studies above the C and O K edges for CO on Pt(111) reveal a 4-eV shift of the sigma shape resonance when Na(0.2 monolayer) is coabsorbed. This allows determination of a Na-induced (0.12 +- 0.03)-A expansion of the C-O bond. Na does not affect the vertical molecular orientation on the surface. Reduction and broadening of the 1s..-->..2..pi..( resonance and the CO bond lengthening in the presence of Na signifies substantially increased metal to CO backbonding.

  19. Electron-correlation effects on the static longitudinal polarizability of polymeric chains. II. Bond-length-alternation effects

    Science.gov (United States)

    Champagne, Benoît; Mosley, David H.; Vračko, Marjan; André, Jean-Marie

    1995-08-01

    Ab initio calculations of the static longitudinal polarizability of different molecular hydrogen model chains have been carried out at different levels of approximation to investigate the effects of including electron correlation as well as the variation of these effects as a function of the bond-length alternation of the systems. First, the coupled and uncoupled Hartree-Fock schemes have been employed. To assess the electron-correlation effects, the size-consistent Mo/ller-Plesset treatments limited to second (MP2), third (MP3), and fourth (MP4) order in electron-electron interactions, as well as the coupled-cluster techniques including all double substitutions (CCD), all single and double substitutions (CCSD), and all single and double substitutions with a perturbational estimate of the connected triple excitations [CCSD(T)] have been used. Within the MP4 treatment, a decomposition of the electron-correlation corrections according to the different classes of substitutions and different order highlights the relatively greater importance of the double substitutions at second and third orders. The main findings are that (i) the coupled Hartree-Fock (CHF) technique overestimates the asymptotic static longitudinal polarizability per unit cell for the three types of H2 chains under investigation; (ii) larger basis sets have to be employed when including electron correlation effects, otherwise, the correction is overestimated; (iii) these basis-set effects on the electron-correlation correction are enhanced in the case of the less alternating chains; (iv) using a sufficiently large atomic basis set, at the Mo/ller-Plesset or CCSD(T) levels, the more conjugated the chains, the less the relative magnitude of the electron-correlation correction to the CHF value, whereas using the CCD and CCSD techniques, these relative electron-correlation corrections slightly increase in the case of the less alternating molecular hydrogen chains; and (v) the more conjugated the systems

  20. H-bond length dependence of the distortion in acid tetrahedron groups H nAsO 4 ( n=1-3)

    Science.gov (United States)

    Ichikawa, Mizuhiko

    1988-07-01

    The H-bond length O⋯O dependence of the distortions of the AsO 4 tetrahedra of acid arsenate groups H nAsO 4 ( n=1-3) have been studied by examining the correlations of the As sbnd O bond lengths, OAsO angles, O sbnd O lengths and Baur's distortion indices (DI) with O⋯O and comparing them with those of the corresponding H nPO 4 groups previously reported. The behavior of the O⋯O dependence of the AsO 4 distortion is analogous to that of PO 4 distortion as a whole, that is (a) all DI increase with increasing O⋯O, and correspondingly some of the individual or average As sbnd O lengths, OAsO angles and O sbnd O lengths correlate with O⋯O consistently; (b) the overall mean values of As sbnd O, OAsO and O sbnd O are reasonably constant in each H nAsO 4 type, most notably in the case of OAsO. The dependence of the PO 4 distortion on O⋯O can be described approximately by a model in which the P atom shifts away from the centroid of the regular tetrahedral framework, but the O⋯O dependence of the AsO 4 distortion is more complicated.

  1. The Repeated Computation of the Bond Length and Ground- State Energy for H2 +%H2+键长和基态能量的再计算

    Institute of Scientific and Technical Information of China (English)

    李旭; 胡先权

    2002-01-01

    Ritz variation method was used to find the numerical relation bctween the energy near the ground - state of the hydrogenmolecular ion H2 + .and the changes of the variation parameter andthe bond length, the computation formula of bond length and ground- state energy for H2 * was also obtained by means of the method ofparabolie interpolation. The computation results were much closer toexperinental values than those of Refs. [ 1,2]' s.%用Ritz变分法求出了氢分子离子H2+基态能量附近的能量随变分参数和分子键长变化的数值关系,并用抛物线插值法获得了H2+键长和基态能量的值及其计算公式,比文献[1,2]更接近于实验值.

  2. Effects of Fe-Fe bond length change in NaZn13-type intermetallic compounds on magnetic properties and magnetic entropy change

    Institute of Scientific and Technical Information of China (English)

    Wang Guang-Jun; Hu Feng-Xia; Wang Fang; Shen Bao-Gen

    2004-01-01

    In this paper the effects of Fe-Fe bond length change on magnetic properties and magnetic entropy change have been investigated on LaFe12.4-xSixCo0.6 and LaFe12.3-xAlxCo0.7 intermetallic compounds. According to the analyses of Fe-Fe bond length change, the variation of Curie temperature and the unusual magnetic phase transition which results in the large magnetic entropy change were explained. The effects of the substitution of Co and Si for Fe on magnetic entropy change and field-induced itinerant-electron metamagnetic transition in LaFe12.4-xSixCo0.6 compounds were also studied and the considerable magnetic entropy change has been achieved.

  3. A planar parallel manipulator based novel MEMS device bonding system

    Institute of Scientific and Technical Information of China (English)

    Ji Junhong; Sun Lining; Zhu Yuhong

    2006-01-01

    A novel MEMS device boning system is presented. Aiming at the high velocity, high precision and high flexibility requirements, a novel manipulator of planar parallel structure is developed to substitute ordinary X-Y table. In addition, the machine vision is implemented to improve the system's flexibility. The initial angular positions of the joints are estimated by the extended Kalman filter algorithm. As a result, the manipulator's absolute locating accuracy in its workspace is guaranteed indirectly. For any MEMS device, the bonding system itself can be used as measurement equipment to create the device's geometry model, which is the base to do off-line programming. A quite ideal trade-off between the system's flexibility and efficiency is got. Finally, some verified motion specification of the manipulator, the bonding experimental results and the verified qualities of the bonded devices are provided.

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

    OpenAIRE

    Adams, S.; 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...

  5. Electronic structure and bond length dependence of the effective valence shell Hamiltonian of S2 as studied by quasidegenerate many-body perturbation theory

    Science.gov (United States)

    Wang, Xiao-Chuan; Freed, Karl F.

    1987-03-01

    The effective valence shell Hamiltonian (Hv) of S2 is calculated as a function of internuclear distance using quasidegenerate many-body perturbation theory with the full valence space spanned by eight valence orbitals. Calculated potential curves and excitation energies for several valence states are in good agreement with experiment and are compared with configuration interaction calculations using the same primitive basis. In order to test assumptions of semiempirical theories, we also perform a more approximate calculation of Hv in which the valence space is constructed as the union of the atomic valence spaces with the atomic orbitals taken from atomic SCF calculations. A new and important feature of this approximate, correlated Hv is the use of optimized valence and excited orbitals as determined from a constrained SCF procedure. The matrix elements of this approximate, correlated Hv are transformed to the original nonorthogonal atomic valence basis, and their bond length dependences are fit with simple analytical functions. Some calculated Hv matrix elements agree with the forms commonly postulated for semiempirical integrals, while others display quite different behavior. An example of the latter are the one-center, two-electron integrals which depend significantly on bond length in marked contrast to semiempirical theories which assume them to be bond length independent.

  6. 氢键复合物中键长变化与振动频率移动相关性重访%Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes Revisited

    Institute of Scientific and Technical Information of China (English)

    张愚; 马宁; 王伟周

    2012-01-01

    X—H…Y(Y为电子供体)型氢键形成时,X-H键长伸长或缩短与相应的X-H伸缩振动频率红移或蓝移存在较强的相关性,这也是氢键光谱检测和研究的基础.但是,最近的理论研究却推翻了这一观点,认为X-H键长变化和相应的X-H伸缩振动频率移动在有些氢键体系中并不存在相关性(McDowell,S.A.C.;Buckingham,A.D.J.Am.Chem.Soc.2005,127,15515.).本文中,我们采用更为可信的计算方法,对这一问题进行再研究.结果表明是错误的计算方法导致了McDowell和Buckingham得出错误的结论.在McDowell和Buckingham所研究的氢键体系中,X-H键长变化和相应的X-H伸缩振动频率移动仍存在较强的相关性.%The correlation between the X-H bond-length change and the corresponding X-H stretching frequency shift upon X - H … Y (Y is an electron donor) hydrogen bond formation is the basis for the spectroscopic detection and investigation of the hydrogen bond.However,this view has been questioned in a recent report,suggesting that the widely accepted correlation between the bond-length change and the frequency shift in hydrogen-bonded complexes is unreliable (McDowell,S.A.C.; Buckingham,A.D.J.Am.Chem.Soc.2005,127,15515.).In this work,several robust computational methods have been used to investigate this issue.The results clearly show that a computational artifact leads to the conclusion incorrectly reported by McDowell and Buckingham and that the correlation between the X- H bond-length change and the corresponding X- H stretching frequency shift is still very good in the hydrogen-bonded complexes studied.

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

    Directory of Open Access Journals (Sweden)

    S. Adams

    2010-12-01

    Full Text Available 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 or by molecular dynamics (MD simulations. For a wide range of Lithium oxides we could thus model ion transport revealing significant differences to an earlier geometric approach. Our novel BV-based force-field has also been applied to investigate a range of mixed conductors, focusing on cathode materials for lithium ion battery (LIB applications to promote a systematic design of LIB cathodes that combine high energy density with high power density. To demonstrate the versatility of the new BV-based force-field it is applied in exploring various strategies to enhance the power performance of safe low cost LIB materials (LiFePO4, LiVPO4F, LiFeSO4F, etc..

  8. PMMA to Polystyrene bonding for polymer based microfluidic systems

    KAUST Repository

    Fan, Yiqiang

    2013-03-29

    A thermal bonding technique for Poly (methylmethacrylate) (PMMA) to Polystyrene (PS) is presented in this paper. The PMMA to PS bonding was achieved using a thermocompression method, and the bonding strength was carefully characterized. The bonding temperature ranged from 110 to 125 C with a varying compression force, from 700 to 1,000 N (0.36-0.51 MPa). After the bonding process, two kinds of adhesion quantification methods were used to measure the bonding strength: the double cantilever beam method and the tensile stress method. The results show that the bonding strength increases with a rising bonding temperature and bonding force. The results also indicate that the bonding strength is independent of bonding time. A deep-UV surface treatment method was also provided in this paper to lower the bonding temperature and compression force. Finally, a PMMA to PS bonded microfluidic device was fabricated successfully. © 2013 Springer-Verlag Berlin Heidelberg.

  9. Strengthening of Concrete Structures with cement based bonded composites

    DEFF Research Database (Denmark)

    Täljsten, Björn; Blanksvärd, Thomas

    2008-01-01

    Polymers). The method is very efficient and has achieved world wide attention. However, there are some drawbacks with the use of epoxy, e.g. working environment, compatibility and permeability. Substituting the epoxy adherent with a cement based bonding agent will render a strengthening system...... with improved working environment and better compatibility to the base concrete structure. This study gives an overview of different cement based systems, all with very promising results for structural upgrading. Studied parameters are structural retrofit for bending, shear and confinement. It is concluded...

  10. Shear Bond Strength of Bracket Bases to Adhesives Based on Bracket Base Design

    Science.gov (United States)

    2016-04-13

    bracket compared to the surface of the substrate. Recent research and development have resulted in the production of various bracket base designs other...designs has been offered by ODP’s state of the art Anchor-Lock TM Pad which claims to take bonding to a whole new level. With this bracket, the base ...FUTURE RESEARCH When metal bracket bases are debonded, the site of failure occurs predominately at the adhesive- base interface. This failure site

  11. Heme carbonyls: environmental effects on nu(C-O) and Fe-C/C-O bond length correlations.

    Science.gov (United States)

    Silvernail, Nathan J; Roth, Arne; Schulz, Charles E; Noll, Bruce C; Scheidt, W Robert

    2005-10-19

    The synthesis and characterization of four low-spin (carbonyl)iron(II) tetraphenylporphyrinates, [Fe(TPP)(CO)(L)], where L = 1-methylimidazole, 2-methylimidazole, 1,2-dimethylimidazole (unsolvated), and 1,2-dimethylimidazole (toluene solvate) are reported. The complexes show nearly the same value of nu(C-O) in toluene solution (1969-72 cm(-1)) but a large range of CO stretching frequencies in the solid-state (1926-1968 cm(-1)). The large solid-state variation results from CO interactions in the solid state, as shown by an examination of the crystal structures of the four complexes. The high precision of the four structures obtained allows us to make a number of structural and spectroscopic correlations that describe the Fe-C-O and N(Im)-Fe-CO units. The values of nu(C-O) and the Fe-C and C-O bond distances are strongly correlated and provide a structural, as well as a spectroscopic, correlation of the pi back-bonding model. The interactions of CO described are closely related to the large range of CO stretching frequencies observed in heme proteins and specific interactions observed in carbonylmyoglobin (MbCO).

  12. DNA origami-based nanoribbons: assembly, length distribution, and twist

    Energy Technology Data Exchange (ETDEWEB)

    Jungmann, Ralf; Scheible, Max; Kuzyk, Anton; Pardatscher, Guenther; Simmel, Friedrich C [Lehrstuhl fuer Bioelektronik, Physik-Department and ZNN/WSI, Technische Universitaet Muenchen, Am Coulombwall 4a, 85748 Garching (Germany); Castro, Carlos E, E-mail: simmel@ph.tum.de [Labor fuer Biomolekulare Nanotechnologie, Physik-Department and ZNN/WSI, Technische Universitaet Muenchen, Am Coulombwall 4a, 85748 Garching (Germany)

    2011-07-08

    A variety of polymerization methods for the assembly of elongated nanoribbons from rectangular DNA origami structures are investigated. The most efficient method utilizes single-stranded DNA oligonucleotides to bridge an intermolecular scaffold seam between origami monomers. This approach allows the fabrication of origami ribbons with lengths of several micrometers, which can be used for long-range ordered arrangement of proteins. It is quantitatively shown that the length distribution of origami ribbons obtained with this technique follows the theoretical prediction for a simple linear polymerization reaction. The design of flat single layer origami structures with constant crossover spacing inevitably results in local underwinding of the DNA helix, which leads to a global twist of the origami structures that also translates to the nanoribbons.

  13. Arc Length Based Grid Distribution For Surface and Volume Grids

    Science.gov (United States)

    Mastin, C. Wayne

    1996-01-01

    Techniques are presented for distributing grid points on parametric surfaces and in volumes according to a specified distribution of arc length. Interpolation techniques are introduced which permit a given distribution of grid points on the edges of a three-dimensional grid block to be propagated through the surface and volume grids. Examples demonstrate how these methods can be used to improve the quality of grids generated by transfinite interpolation.

  14. Arc length based grid distribution for surface and volume grids

    Energy Technology Data Exchange (ETDEWEB)

    Mastin, C.W. [NASA Langley Research Center, Hampton, VA (United States)

    1996-12-31

    Techniques are presented for distributing grid points on parametric surfaces and in volumes according to a specified distribution of arc length. Interpolation techniques are introduced which permit a given distribution of grid points on the edges of a three-dimensional grid block to be propagated through the surface and volume grids. Examples demonstrate how these methods can be used to improve the quality of grids generated by transfinite interpolation.

  15. Vector-based model of elastic bonds for simulation of granular solids.

    Science.gov (United States)

    Kuzkin, Vitaly A; Asonov, Igor E

    2012-11-01

    A model (further referred to as the V model) for the simulation of granular solids, such as rocks, ceramics, concrete, nanocomposites, and agglomerates, composed of bonded particles (rigid bodies), is proposed. It is assumed that the bonds, usually representing some additional gluelike material connecting particles, cause both forces and torques acting on the particles. Vectors rigidly connected with the particles are used to describe the deformation of a single bond. The expression for potential energy of the bond and corresponding expressions for forces and torques are derived. Formulas connecting parameters of the model with longitudinal, shear, bending, and torsional stiffnesses of the bond are obtained. It is shown that the model makes it possible to describe any values of the bond stiffnesses exactly; that is, the model is applicable for the bonds with arbitrary length/thickness ratio. Two different calibration procedures depending on bond length/thickness ratio are proposed. It is shown that parameters of the model can be chosen so that under small deformations the bond is equivalent to either a Bernoulli-Euler beam or a Timoshenko beam or short cylinder connecting particles. Simple analytical expressions, relating parameters of the V model with geometrical and mechanical characteristics of the bond, are derived. Two simple examples of computer simulation of thin granular structures using the V model are given.

  16. 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.

  17. Longer leukocyte telomere length in Costa Rica's Nicoya Peninsula: a population-based study.

    Science.gov (United States)

    Rehkopf, David H; Dow, William H; Rosero-Bixby, Luis; Lin, Jue; Epel, Elissa S; Blackburn, Elizabeth H

    2013-11-01

    Studies in humans suggest that leukocyte telomere length may act as a marker of biological aging. We investigated whether individuals in the Nicoya region of Costa Rica, known for exceptional longevity, had longer telomere length than those in other parts of the country. After controlling for age, age squared, rurality, rainy season and gender, the mean leukocyte telomere length in Nicoya was substantially longer (81 base pairs, ptelomere length that characterizes this unique region does not appear to be explainable by traditional behavioral and biological risk factors. More detailed examination of mean leukocyte telomere length by age shows that the regional telomere length difference declines at older ages.

  18. Ratio-based lengths of intervals to improve fuzzy time series forecasting.

    Science.gov (United States)

    Huarng, Kunhuang; Yu, Tiffany Hui-Kuang

    2006-04-01

    The objective of this study is to explore ways of determining the useful lengths of intervals in fuzzy time series. It is suggested that ratios, instead of equal lengths of intervals, can more properly represent the intervals among observations. Ratio-based lengths of intervals are, therefore, proposed to improve fuzzy time series forecasting. Algebraic growth data, such as enrollments and the stock index, and exponential growth data, such as inventory demand, are chosen as the forecasting targets, before forecasting based on the various lengths of intervals is performed. Furthermore, sensitivity analyses are also carried out for various percentiles. The ratio-based lengths of intervals are found to outperform the effective lengths of intervals, as well as the arbitrary ones in regard to the different statistical measures. The empirical analysis suggests that the ratio-based lengths of intervals can also be used to improve fuzzy time series forecasting.

  19. Distribution of Stress on Bonded Length of Tension-type Rock Bolt Based on Theory of Elasticity%基于弹性理论的拉力型锚杆锚固段应力分布规律研究

    Institute of Scientific and Technical Information of China (English)

    彭辉; 袁超; 向德强

    2013-01-01

    视锚杆和周围介质为弹性材料,在弹性半空间里,利用Mindlin位移解,根据拉力型锚杆实际工作状态,推导出拉力型锚杆锚固段轴向应力和弹性粘结应力分布的方程。并分析相关岩土参数对锚固段轴向应力和剪应力的分布的影响,得出影响较大的几个因素,为拉力杆的力学分析和工程设计提供理论依据。%This research provides a theoretical basis for the pull rod mechanics analysis and en-gineering design. In accordance with the above,we can analyse related geotechnical parameters on the axial stress and shear stress distribution of the anchorage segment,and influence of sev-eral factors can be concluded. According to tensile type anchor rod under the actual working condition,we can deduce the equation about the distribution of axial stress and elastic bond stress of tensile type anchor's anchoring section when the anchor bolt and the surrounding me-dium are elastic materials by Mindlin's displacement solution in elastic half-space.

  20. Nanoneedles based on porous silicon for chip bonding with self assembly capability

    Energy Technology Data Exchange (ETDEWEB)

    Jonnalagadda, Prasad; Mescheder, Ulrich; Kovacs, Andras; Nimoe, Antwi [Institute for Applied Research and Faculty Computer and Electrical Engineering, Hochschule Furtwangen University, Robert-Gerwig-Platz 1, 78120 Furtwangen (Germany)

    2011-06-15

    Needle-like surface structures have been fabricated using a self-organized nanostructuring process based on porous silicon. Optimized surfaces have been used for a novel bonding process in Si-MEMS. The realized needle-like surfaces enable Van-der-Waals based bonding at low temperature with self-assembly capability. The bonding forces depend on the surface topology and can be tailored by the nanostructuring process between permanent and detachable bonding. Bond strength for permanent bonding in the range of 1-10 MPa has been achieved. Multiple bonding of the same surface is possible (Velcro {sup registered} -principle). The capability of needle like surfaces for self aligned bonding of Si-chips or small silicon based systems (''smart dust'') on locally nanostructured areas of silicon wafers (Si-motherboard) has been shown. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. Structures and bonding on a colloidal silver surface of the various length carboxyl terminal fragments of bombesin.

    Science.gov (United States)

    Podstawka, Edyta; Ozaki, Yukihiro; Proniewicz, Leonard M

    2008-10-07

    Raman (RS) and surface-enhanced Raman scattering spectra (SERS) were measured for various length carboxyl terminal fragments (X-14 of amino acid sequence) of bombesin ( BN): BN13-14, BN12-14, BN11-14, BN10-14, BN9-14, and BN8-14 in silver colloidal solutions. Density functional theory (DFT) calculations of Raman wavenumbers and intensities with extended basis sets (B3LYP/6-31++G**) were performed with the aim of providing the definitive band allocations to the normal coordinates. The proposed band assignment is consistent with the assignment for similar compounds reported in the literature. The nonadsorbed and adsorbed molecular structures were deducted by detailed spectral analysis of the RS and SERS spectra, respectively. This analysis also allowed us to propose the particular surface geometry and orientation of these peptides on silver surface, and their specific interaction with the surface. For example, a SERS spectrum of BN8-14 indicates that the interaction of a thioether atom and Trp8 with the silver surface is favorable and may dictate the orientation and conformation of adsorbed peptide. One of the most prominent and common features in all of the fragments' SERS spectra is a approximately 692 cm (-1) band due to nu(C-S) accompanied by two or three bands of different C-S conformers for all, except BN8-14, which suggests that all of the above-mentioned compounds adsorb on the silver surface through the thioether atom and that the attachment of Trp8 produces limitation in a number of possible C-S conformers adopted on this surface. Our results also show clearly that His12 and CO do not interact with the colloid surface, which supports our earlier results.

  2. DOPING AND BOND LENGTH CONTRIBUTIONS TO Mn K-EDGE SHIFT IN La1-xSrxMnO3 AND THEIR CORRELATION WITH ELECTRICAL TRANSPORT BEHAVIOUR.

    Energy Technology Data Exchange (ETDEWEB)

    PANDEY,S.K.; KHALID,S.; BINDU, R.; KUMAR, A.; PIMPALE, A.V.

    2006-12-04

    The experimental Mn K-edge x-ray absorption spectra of La{sub 1-x}Sr{sub x}MnO{sub 3}, x = 0 - 0.7 are compared with the band structure calculations using spin polarized density functional theory. It is explicitly shown that there is a correspondence between the inflection point on the absorption edge and the center of gravity of the unoccupied Mn 4p-band. This correspondence has been used to separate the doping and size contributions to edge shift due to variation in number of electrons in valence band and Mn-O bond lengths, respectively when Sr is doped into LaMnO{sub 3}. Such separation is helpful to find the localization behavior of charge carriers and to understand the observed transport properties and type of charge carrier participating in the conduction process in these compounds.

  3. Combination of Cyanine Behaviour and Giant Hyperpolarisability in Novel Merocyanine Dyes: Beyond the Bond Length Alternation (BLA) Paradigm.

    Science.gov (United States)

    Parthasarathy, Venkatakrishnan; Pandey, Ravindra; Stolte, Matthias; Ghosh, Sampa; Castet, Frédéric; Würthner, Frank; Das, Puspendu Kumar; Blanchard-Desce, Mireille

    2015-09-28

    Merocyanine dyes that exhibit antithetic cyanine-like behaviour and giant first-order hyperpolarisability (β) values have been designed. These cyanine-type dyes open up an intriguing route towards molecular-based electro-optic materials as well as new second-harmonic generation dyes for imaging.

  4. 46 CFR 178.310 - Applicability based on length and passenger capacity.

    Science.gov (United States)

    2010-10-01

    ... 46 Shipping 7 2010-10-01 2010-10-01 false Applicability based on length and passenger capacity. 178.310 Section 178.310 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) SMALL....310 Applicability based on length and passenger capacity. (a) A vessel of not more than 19.8...

  5. An in vitro study to evaluate the effect of two ethanol-based and two acetone-based dental bonding agents on the bond strength of composite to enamel treated with 10% carbamide peroxide

    Directory of Open Access Journals (Sweden)

    Deepa Basavaraj Benni

    2014-01-01

    Full Text Available Background and Objective: Carbamide peroxide bleaching has been implicated in adversely affecting the bond strength of composite to enamel. The objective of this in vitro study was to evaluate the effect of ethanol-based (Clearfil S 3 bond, Kuraray, Adper Single bond 2, 3M ESPE dental products and acetone-based (Prime and Bond NT, Dentsply, One Step, Bisco bonding agents on the shear bond strength of composite to enamel treated with 10% carbamide peroxide bleaching agent. Materials and Methods: A total of 120 extracted human noncarious permanent incisors were randomly divided into two groups (control and experimental. Experimental group specimens were subjected to a bleaching regimen with a 10% carbamide peroxide bleaching system (Opalescence; Ultradent Products Inc, South Jordan, USA. Composite resin cylinders were bonded to the specimens using four bonding agents and shear bond strength was determined with universal testing machine. Results: There was no statistically significant difference in the shear bond strength between control and experimental groups with both ethanol-based (Clearfil S 3 Bond and Adper Single Bond 2 and acetone-based bonding agent (Prime and Bond NT and One Step. Interpretation and Conclusion: The adverse effect of bleaching on bonding composite to enamel can be reduced or eliminated by using either ethanol- or acetone-based bonding agent. Clinical Significances: Immediate bonding following bleaching procedure can be done using ethanol- or acetone-based bonding agent without compromising bond strength.

  6. Length scale and manufacturability in density-based topology optimization

    DEFF Research Database (Denmark)

    Lazarov, Boyan Stefanov; Wang, Fengwen; Sigmund, Ole

    2016-01-01

    Since its original introduction in structural design, density-based topology optimization has been applied to a number of other fields such as microelectromechanical systems, photonics, acoustics and fluid mechanics. The methodology has been well accepted in industrial design processes where it c......, well-defined designs with robust performances. The overview discusses the limitations, the advantages and the associated computational costs. The review is completed with optimized designs for minimum compliance, mechanism design and heat transfer.......Since its original introduction in structural design, density-based topology optimization has been applied to a number of other fields such as microelectromechanical systems, photonics, acoustics and fluid mechanics. The methodology has been well accepted in industrial design processes where it can...

  7. Low dipole moment large β electrooptic chromophores based on exocyclic double bond conjugated bridge

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Novel low dipole moment (μ) and large first hyperpolarizability (β) electrooptic chromophores have been designed based on the special characteristic of reversed dipole moment in the excited state of exocyclic double bond (ECDB) conjugated bridge by the optimization of the substituted method, and their electronic and second-order nonlinear optical properties have been theoretically investigated by employing the AM1/FF and ZINDO/S-CI approaches. By extending the conjugation length and optimizing the donor/acceptor strength, the oscillator strength of the excited transition that contributes to the molecular nonlinearity can be further enhanced. The designed chromophores possess a larger figure of merit (FOM) than that of D) ground state dipole moment.``

  8. Photoresponsive liquid crystals based on halogen bonding of azopyridines.

    Science.gov (United States)

    Chen, Yinjie; Yu, Haifeng; Zhang, Lanying; Yang, Huai; Lu, Yunfeng

    2014-09-04

    A series of photoresponsive halogen-bonded liquid crystals (LCs) were successfully constructed using molecular halogen and azopyridine compounds, which show interesting properties of photoinduced phase transition upon UV irradiation. In addition, bromine-bonded LCs were first obtained with high mesophase stability.

  9. Large First Hyperpolarizabilities in Push-Pull Polyenes by Tuning of the Bond Length Alternation and Aromaticity

    Science.gov (United States)

    Marder, Seth R.; Cheng, Lap-Tak; Tiemann, Bruce G.; Friedli, Andrienne C.; Blanchard-Desce, Mireille; Perry, Joseph W.; Skindhoj, Jorgen

    1994-01-01

    Conjugated organic compounds with 3-phenyl-5-isoxazolone or N,N'-diethylthiobarbituric acid acceptors have large first molecular hyperpolarizabilities (β) in comparison with compounds with 4-nitrophenyl acceptors. For example, julolidinyl-(CH=CH)_3-CH=N,N'-diethylthiobarbituric acid, which has 12 atoms between the donor and acceptor, has a β(0) of 911 x 10-30 electrostatic units, whereas (CH_3)_2NC_6H_4-(CH=CH)_4-C_6H_4NO_2, with 16 atoms between its donor and acceptor, has a β(0) of 133 x 10-30 electrostatic units. The design strategies demonstrated here have resulted in chromophores that when incorporated into poled-polymer electrooptic modulators exhibited significant enhancements in electrooptic coefficients relative to polymers containing the commonly used dye Disperse Red-1. Poled polymer devices based on these or related chromophores may ultimately lead to high-speed electrooptic switching elements with low drive-power requirements, suitable for telecommunications applications.

  10. Factors affecting the bond strength of denture base and reline acrylic resins to base metal materials

    Directory of Open Access Journals (Sweden)

    Naomi Tanoue

    2013-07-01

    Full Text Available OBJECTIVE: The shear bond strengths of two hard chairside reline resin materials and an auto-polymerizing denture base resin material to cast Ti and a Co-Cr alloy treated using four conditioning methods were investigated. MATERIAL AND METHODS: Disk specimens (diameter 10 mm and thickness 2.5 mm were cast from pure Ti and Co-Cr alloy. The specimens were wet-ground to a final surface finish of 600 grit, air-dried, and treated with the following bonding systems: 1 air-abraded with 50-70-µm grain alumina (CON; 2 1 + conditioned with a primer, including an acidic phosphonoacetate monomer (MHPA; 3 1 + conditioned with a primer including a diphosphate monomer (MDP; 4 treated with a tribochemical system. Three resin materials were applied to each metal specimen. Shear bond strengths were determined before and after 10,000 thermocycles. RESULTS: The strengths decreased after thermocycling for all combinations. Among the resin materials assessed, the denture base material showed significantly (p<0.05 greater shear bond strengths than the two reline materials, except for the CON condition. After 10,000 thermocycles, the bond strengths of two reline materials decreased to less than 10 MPa for both metals. The bond strengths of the denture base material with MDP were sufficient: 34.56 MPa for cast Ti and 38.30 for Co-Cr alloy. CONCLUSION: Bonding of reline resin materials to metals assessed was clinically insufficient, regardless of metal type, surface treatment, and resin composition. For the relining of metal denture frameworks, a denture base material should be used.

  11. Feedback Linearization Based Arc Length Control for Gas Metal Arc Welding

    DEFF Research Database (Denmark)

    Thomsen, Jesper Sandberg

    2005-01-01

    In this paper a feedback linearization based arc length controller for gas metal arc welding (GMAW) is described. A nonlinear model describing the dynamic arc length is transformed into a system where nonlinearities can be cancelled by a nonlinear state feedback control part, and thus, leaving only...

  12. Bond length alternation in heptalene

    NARCIS (Netherlands)

    Boer-Veenendaal, P.C. den; Vliegenthart, J.A.; Boer, D.H.W. den

    1962-01-01

    Using LCAO-MO theory it is shown that the heptalene molecule possesses only a centre of symmetry instead of two mutually perpendicular twofold axes in the molecular plane. Charges and free valence numbers indicate that the 1-position should be the most reactive.

  13. Bonding of acrylic denture teeth to resin denture bases.

    Science.gov (United States)

    Geerts, G A V M; Stuhlinger, M E

    2012-07-01

    Anterior teeth debonding from dentures is a common problem. This study tested the bond strength of denture teeth to two types of denture resin, with and without grooving the ridge-lap surface. Bond strength and fracture type of three different groups were compared: 1. Teeth bonded to heat-cured polymethyl methacrylate (PMMA); 2. Teeth bonded to pour-type PMMA; 3. Grooved teeth bonded to pour-type PMMA. Specimens were manufactured following ISO standard 22112. Force values at failure were analysed using one-way analysis of variance, using the mixed procedure with confidence interval of 95%. Types of failure were identified as adhesive, cohesive or combination. In descending order, mean failure forces were 418.55N (Group One), 367.55N (Group Two) and 290.05N (Group Three). There was no significant difference between the means of groups 1 and 2 (p = 0.0627). Group Three differed from both other groups (p denture teeth (83% and 72% respectively); group Three showed predominantly cohesive fractures within the denture PMMA (75%). Without ridge-lap modification, the bond strengths of denture teeth to pour-type and heat-cured denture resin were similar. Failures were predominantly of cohesive nature within the teeth themselves. Grooving the ridge-lap reduced fracture resistance and led to breakages predominantly in denture PMMA.

  14. Kekulé-based Valence Bond Model.I. The Ground-state Properties of Conjugated π-Systems

    Institute of Scientific and Technical Information of China (English)

    LI,Shu-Hua(黎书华); MA,Jing(马晶); JIANG,Yuan-Sheng(江元生)

    2002-01-01

    The Kekulé-based valence bond ( VB ) method, in which the VB model is solved using covalent Kekulé structures as basis functions, is justified in the present work. This method is dimonstrated to provide satisfactory descriptions for resoance energies and bond ang lengths of benzenoid hydrocarbons, being in good agreement with SCF-MO and experimental results. In additicn, an alternative way of discyssing characters of localizedsubstructures within a polyclic benzenoid system is suggested based upon such sunokufied VB calculations. Finally,the symmetries of VB ground states for nonalternant conjugated systems are also illustrated to be obtainable through these calculations, presenting very useful information for understanding the chemical behaviors of some nonalternant conjugated molecules.

  15. Effect of self-interaction error in the evaluation of the bond length alternation in trans-polyacetylene using density-functional theory

    Science.gov (United States)

    Ciofini, I.; Adamo, C.; Chermette, H.

    2005-09-01

    The calculation of the bond-length alternation (BLA) in trans-polyacetylene has been chosen as benchmark to emphasize the effect of the self-interaction error within density-functional theory (DFT). In particular, the BLA of increasingly long acetylene oligomers has been computed using the Møller-Plesset wave-function method truncated at the second order and several DFT models. While local-density approximation (LDA) or generalized gradient corrected (GGA) functionals strongly underestimate the BLA, approaches including self-interaction corrections (SIC) provide significant improvements. Indeed, the simple averaged-density SIC scheme (ADSIC), recently proposed by Legrand et al. [J. Phys. B 35, 1115 (2002)], provides better results for the structure of large oligomers than the more complex approach of Krieger et al. [Phys. Rev. A 45, 101 (1992)]. The ADSIC method is particularly promising since both the exchange-correlation energy and potential are improved with respect to standard LDA/GGA using a physically appealing correction, through a different route than the more popular approach through the Hartree-Fock exchange inclusion within the hybrid functionals.

  16. Correction of refraction index based on adjacent pulse repetition interval lengths

    Science.gov (United States)

    Wei, Dong; Aketagawa, Masato

    2014-11-01

    Correction of refraction index is important for length measurement. The two-color method has been widely used for correction. The wavelengths of lasers have been used as a ruler of that. Based on the analogy between the wavelength and the adjacent pulse repetition interval length (APRIL), in this paper we investigate the possibility of two-color method based on adjacent pulse repetition interval lengths. Since the wavelength-based two-color method can eliminate the inhomogeneous disturbance of effects caused by the phase refractive index, therefore the APRIL-based two-color method can eliminate the air turbulence of errors induced by the group refractive index. Our analysis will contribute to high-precision length measurement.

  17. Shear Bond Strength of Ormocer-Based Restorative Material Using Specific and Nonspecific Adhesive Systems

    OpenAIRE

    Hamouda, Ibrahim M.; Shehata, Salah H.

    2011-01-01

    The aim of this study was to evaluate the shear bond strength of ormocer-based restorative material bonded to tooth structure using specific ormocer and nonspecific resin-based adhesives. Human molars were prepared to obtain flat buccal enamel surfaces and flat occlusal dentin surfaces. Admira bond, and Prime & Bond NT, Excite, AdheSE, and Prompt-L-Pop were applied to the prepared enamel and dentin surfaces. Ormocer restorative material was inserted into a mold fixed onto the prepared tooth s...

  18. Papain-based gel for biochemical caries removal: influence on microtensile bond strength to dentin

    Directory of Open Access Journals (Sweden)

    Evandro Piva

    2008-12-01

    Full Text Available This study investigated the influence of a papain-based gel (Papacárie for chemo-mechanical caries removal on bond strength to dentin. Human molars were assigned to the following groups: Group 1: sound teeth were flattened to expose dentin; Group 2: after flattening of surfaces, the papain-based gel was applied on the sound dentin; Group 3: overlying enamel from carious teeth was removed and mechanical excavation of dentin was conducted; Group 4: chemo-mechanical excavation of carious dentin was conducted using the papain-based gel. The Prime&Bond NT or Clearfil SE Bond adhesive systems were used for restorative procedures. A microtensile bond strength test was performed, and the modes of failure were determined under SEM. The data were submitted to two-way ANOVA and Tukey's test (p < 0.05. No significant differences were observed between the sound dentin groups. For both excavation methods, Clearfil presented a significantly higher bond strength than Prime&Bond NT. Also, for Clearfil, the mechanically excavated samples disclosed a significantly higher bond strength than the chemo-mechanically ones. For Prime&Bond NT, no significant differences were detected between the excavation methods. Predominance of mixed failures for the sound substrate and of adhesive failures for the carious dentin one was detected. The bond strength to carious dentin of the self-etching system was negatively affected by chemo-mechanical excavation using the papain-based gel.

  19. Microstructure and bonding strength of Ni based alloy coating

    Institute of Scientific and Technical Information of China (English)

    LIU Qing; SHAO Wen-bao; WU Chun-jing

    2006-01-01

    A Ni-Cr-B-Si coating technique was developed and successfully applied on austenite grey iron substrate in a conventional resistance furnace under graphite powder protection. The microstructure, phase distribution, chemical composition profile and microhardness along the coating layer depth were investigated. Shear strength of the coating was also tested. Microanalysis shows that the coating is consist of γ-Ni solution and γ-Ni+Ni3B lamellar eutectic, as well as small amount of Cr5B3 particles. Diffusion induced metallurgical bonding occurs at the coating/substrate interfaces, and the higher the temperature, the more sufficient elements diffused, the broader interfusion region and the larger bonding strength, but it has an optimum value. And the bonding strength at the interface can be enable to reach 250-270 MPa, which is nearly the same as that of processed by flame spray. The microhardness along the coating layer depth shows a gradient distribution manner.

  20. Sequence-Length Requirement of Distance-Based Phylogeny Reconstruction: Breaking the Polynomial Barrier

    CERN Document Server

    Roch, Sebastien

    2009-01-01

    We introduce a new distance-based phylogeny reconstruction technique which provably achieves, at sufficiently short branch lengths, a polylogarithmic sequence-length requirement -- improving significantly over previous polynomial bounds for distance-based methods. The technique is based on an averaging procedure that implicitly reconstructs ancestral sequences. In the same token, we extend previous results on phase transitions in phylogeny reconstruction to general time-reversible models. More precisely, we show that in the so-called Kesten-Stigum zone (roughly, a region of the parameter space where ancestral sequences are well approximated by ``linear combinations'' of the observed sequences) sequences of length $\\poly(\\log n)$ suffice for reconstruction when branch lengths are discretized. Here $n$ is the number of extant species. Our results challenge, to some extent, the conventional wisdom that estimates of evolutionary distances alone carry significantly less information about phylogenies than full sequ...

  1. Realizing precision pulse TIG welding with arc length control and visual image sensing based weld detection

    Institute of Scientific and Technical Information of China (English)

    孙振国; 陈念; 陈强

    2003-01-01

    Methods of arc length control and visual image based weld detection for precision pulse TIG welding were investigated. With a particular all-hardware circuit, arc voltage during peak current stage is sampled and integrated to indicate arc length, deviation of arc length and adjusting parameters are calculated and output to drive a step motor directly. According to the features of welding image grabbed with CCD camera, a special algorithm was developed to detect the central line of weld fast and accurately. Then an application system were established, whose static arc length error is ±0.1 mm with 20 A average current and 1 mm given arc length, static detection precision of weld is 0.01 mm, processing time of each image is less than 120 ms. Precision pulse TIG welding of some given thin stainless steel components with complicated curved surface was successfully realized.

  2. The origin of unequal bond lengths in the $\\mathrm{\\tilde{C}}$ $^1$B$_2$ state of SO$_2$: Signatures of high-lying potential energy surface crossings in the low-lying vibrational structure

    CERN Document Server

    Park, G Barratt; Field, Robert W

    2016-01-01

    The $\\mathrm{\\tilde{C}}$ $^1$B$_2$ state of SO$_2$ 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 $\

  3. Pilot-scale base hydrolysis processing of HMX-based plastic-bonded explosives

    Energy Technology Data Exchange (ETDEWEB)

    Flesner, R.L.; Dell`Orco, P.C.; Spontarelli, T.; Bishop, R.L.; Skidmore, C.B.; Uher, K.; Kramer, J.F.

    1997-10-01

    Los Alamos National Laboratory has demonstrated that many energetic materials can be rendered non-energetic via reaction with sodium hydroxide or ammonia. This process is known as base hydrolysis. A pilot scale reactor has been developed to process up to 20 kg of plastic bonded explosive in a single batch operation. In this report, we discuss the design and operation of the pilot scale reactor for the processing of PBX 9404, a standard Department of Energy plastic bonded explosive containing HMX and nitrocellulose. Products from base hydrolysis, although non-energetic, still require additional processing before release to the environment. Decomposition products, destruction efficiencies, and rates of reaction for base hydrolysis will be presented. Hydrothermal processing, previously known as supercritical water oxidation, has been proposed for converting organic products from hydrolysis to carbon dioxide, nitrogen, and nitrous oxide. Base hydrolysis in combination with hydrothermal processing may yield a viable alternative to open burning/open detonation for destruction of many energetic materials.

  4. Pilot-scale base hydrolysis processing of HMX-based plastic-bonded explosives

    Energy Technology Data Exchange (ETDEWEB)

    Flesner, R.L.; Dell`orco, P.C.; Spontarelli, T.; Bishop, R.L.; Skidmore, C.; Uher, K.J.; Kramer, J.F.

    1996-07-01

    Los Alamos National Laboratory has demonstrated that many energetic materials can be rendered non-energetic via reaction with sodium hydroxide or ammonia. This process is known as base hydrolysis. A pilot scale reactor has been developed to process up to 20 kg of plastic bonded explosive in a single batch operation. In this report, we discuss the design and operation of the pilot scale reactor for the processing of PBX 9404, a standard Department of Energy plastic bonded explosive containing HMX and nitrocellulose. Products from base hydrolysis, although non-energetic, still require additional processing before release to the environment Decomposition products, destruction efficiencies, and rates of reaction for base hydrolysis will be presented. Hydrothermal processing, previously known as supercritical water oxidation, has been proposed for converting organic products from hydrolysis to carbon dioxide, nitrogen, and nitrous oxide. Base hydrolysis in combination with hydrothermal processing may yield a viable alternative to open burning/open detonation for destruction of many energetic materials.

  5. Polarized and depolarized Raman spectra of liquid carbon disulfide in the pressure range 0-10 kbar. I. Vibration frequencies, C-S bond length, and Fermi resonance

    Science.gov (United States)

    Ikawa, S.; Whalley, Edward

    1986-09-01

    The effect of pressure on the polarized and depolarized Raman spectra of liquid carbon disulphide, i.e., the peak frequencies, bandwidths, and relative intensities of both the allowed ν1 and 2ν2 bands and the interaction-induced ν2 and ν3 bands, have been measured at 22 °C up to 10 kbar. This paper discusses the effect of pressure on the frequencies and on the relative isotropic intensity of the ν1 and 2ν2 bands. The frequency of the ν1 band increases linearly with pressure, within the experimental uncertainty, at the rate 0.16±0.01 cm-1 kbar-1, and the frequencies of the ν2, ν3, and 2ν2 bands decrease nonlinearly. The frequency shifts are described by second-order perturbation theory with the molecular anharmonicity and the intermolecular interaction as perturbations. The leading terms of the shifts consist of the same derivative of the interaction potential, multiplied by different anharmonicity constants, and the shifts of the ν1 and 2ν2 bands suggests that the C-S bond length decreases at the rate 2×10-4 Å kbar-1. The relative isotropic intensity of the 2ν2 and ν1 bands increases with pressure at the rate 0.050 kbar-1, whereas the anisotropic 2ν2 intensity relative to the isotropic ν1 intensity is independent of pressure to the experimental precision of ˜0.005. The effect of pressure on the second derivative of the isotropic and anisotropic parts of the polarizability with respect to the bend coordinate was estimated as 1.1×10-43 C m2 V-1 kbar-1 and ˜0, respectively, from these values.

  6. Beryllium dimer: a bond based on non-dynamical correlation.

    Science.gov (United States)

    El Khatib, Muammar; Bendazzoli, Gian Luigi; Evangelisti, Stefano; Helal, Wissam; Leininger, Thierry; Tenti, Lorenzo; Angeli, Celestino

    2014-08-21

    The bond nature in beryllium dimer has been theoretically investigated using high-level ab initio methods. A series of ANO basis sets of increasing quality, going from sp to spdf ghi contractions, has been employed, combined with HF, CAS-SCF, CISD, and MRCI calculations with several different active spaces. The quality of these calculations has been checked by comparing the results with valence Full-CI calculations, performed with the same basis sets. It is shown that two quasi-degenerated partly occupied orbitals play a crucial role to give a qualitatively correct description of the bond. Their nature is similar to that of the edge orbitals that give rise to the quasi-degenerated singlet-triplet states in longer beryllium chains.

  7. Fabrication and bonding of thiol-ene-based microfluidic devices

    DEFF Research Database (Denmark)

    Sikanen, Tiina M; Lafleur, Josiane P.; Moilanen, Maria-Elisa

    2013-01-01

    In this work, the bonding strength of microchips fabricated by thiol-ene free-radical polymerization was characterized in detail by varying the monomeric thiol/allyl composition from the stoichiometric ratio (1:1) up to 100% excess of thiol (2:1) or allyl (1:2) functional groups. Four different...... properties for each application. Here, a capillary electrophoresis separation is performed to demonstrate the attractive properties of stoichiometric thiol-ene microchips....

  8. Threshold Research on Highway Length under Typical Landscape Patterns Based on Drivers’ Physiological Performance

    Directory of Open Access Journals (Sweden)

    Xia Zhao

    2015-01-01

    Full Text Available The appropriately landscaped highway scenes may not only help improve road safety and comfort but also help protect ecological environment. Yet there is very little research data on highway length threshold with consideration of distinctive landscape patterns. Against this backdrop, the paper aims to quantitatively analyze highway landscape’s effect on driving behavior based on drivers’ physiological performance and quantify highway length thresholds under three typical landscape patterns, namely, “open,” “semiopen,” and “vertical” ones. The statistical analysis was based on data collected in a driving simulator and electrocardiograph. Specifically, vehicle-related data, ECG data, and supplemental subjective stress perception were collected. The study extracted two characteristic indices, lane deviation and LF/HF, and extrapolated the drivers’ U-shaped physiological response to landscape patterns. Models on highway length were built based on LF/HF’s variation trend with highway length. The results revealed that the theoretical highway length threshold tended to increase when the landscape pattern was switched to open, semiopen, and vertical ones. And the reliability and accuracy of the results were validated by questionnaires and field operational tests. Findings from this research will assist practitioners in taking active environmental countermeasures pertaining to different roadside landscape patterns.

  9. In vitro Evaluation of Microleakage of Orthodontic Brackets Bonded Using Methacrylate and Silorane Base Composite

    Directory of Open Access Journals (Sweden)

    AR Davari

    2015-09-01

    Conclusions: The results of the current relealed that silorane-bass silorane-base composite provided low microleakage for orthodontic brackets, for this reason, it could be used it for bonding brackets.

  10. Hydrophobic, Polar and Hydrogen Bonding Based Drug-Receptor Interaction of Tetrahydroimidazobenzodiazepinones

    Directory of Open Access Journals (Sweden)

    V. K. Sahu

    2008-01-01

    Full Text Available Anti-HIV drug discovery has been increasingly focusing on HIV-1-RT (reverse transcriptase as a potential therapeutic target. Tetrahydroimidazobenzodiazepinone (TIBO belongs to non-nucleoside group of reverse transcriptase inhibitors (NNRTIs. A computational chemistry study has been performed on a series of tetrahydroimidazo-benzodiazepinones as HIV-1-NNRT inhibitors. Problem statement: In order to search out new drug of desired activity from the lead compounds, there was need to know the interaction of drugs with their receptor i.e., type of force(s that have predominant role. Approach: Log P and SASA have been used for measurement of hydrophobic interaction, energy of protonation for measurement of most favorable hydrogen bond acceptor site, bond length and bond strain for measurement of strength of hydrogen bond formed between drug and receptor, atomic charges, ionization potential, electronegativity, E‡n and E‡m and their difference ΔE‡nm for measurement of polar interaction. The 3D modeling and geometry optimization of the compounds and receptor amino acids have been done by semiempirical method with MOPAC2002 associated with CAChe software. Results: The study has shown that hydrophobic interaction is predominant and made major contribution, while hydrogen bonding and polar interactions help in proper orientation of the compound (or its functional groups to make maximam interaction. Conclusion: In this study theoretical technique has been discussed by which new hypothetical HIV-1-NNRT inhibitors can be developed prior to their synthesis only by introducing effective hydrophobic substituents at specific sites.

  11. Bonding preference of carbon, nitrogen, and oxygen in niobium-based rock-salt structures.

    Science.gov (United States)

    Miura, Akira; Takei, Takahiro; Kumada, Nobuhiro; Wada, Satoshi; Magome, Eisuke; Moriyoshi, Chikako; Kuroiwa, Yoshihiro

    2013-09-03

    Carbon, nitrogen, and oxygen are essential components in solid-state materials. However, understanding their preference on the bonding to metals has not been straightforward. Here, niobium carbide, nitride, and oxide with simple rock-salt-based structures were analyzed by first-principles calculations and synchrotron X-ray diffraction. We found that an increase in the atomic number from carbon to oxygen formed fewer and shorter bonds to metals with better hybridization of atomic orbitals. This can provide a simple guiding principle for understanding the bonding and designing carbides, nitrides, oxides, and mixed-anion compounds.

  12. ARTICLES: Shear Thickening Fluids Based on Additives with Different Concentrations and Molecular Chain Lengths

    Science.gov (United States)

    Xu, Yu-lei; Gong, Xing-long; Peng, Chao; Sun, Ying-qiang; Jiang, Wan-quan; Zhang, Zhong

    2010-06-01

    Shear thickening fluids (STFs) based on additives with different concentrations and molecular chain lengths were investigated. STF samples were prepared with silica and additive dispersed in polyethylene glycol (PEG) 400, where three types of additives with different molecular chain lengths of PEG4000, PEG6000, and PEG10000 were used. For PEG10000, different concentrations, including 0, 1%, 3%, and 5%, were selected to study the influences of additive concentrations. Rheological properties of the samples were measured with a rheometer. The results show that the shear thickening effect was significantly enhanced with the increase of the concentration and the molecular chain length of additives. The mechanism of enhancement was quantitatively explained with the formation of large particles clusters.

  13. Polysulfide anions II: structure and vibrational spectra of the S4(2-) and S5(2-) anions. Influence of the cations on bond length, valence, and torsion angle.

    Science.gov (United States)

    el Jaroudi, O; Picquenard, E; Demortier, A; Lelieur, J P; Corset, J

    2000-06-12

    The influence of the cations on bond length, valence, and torsion angle of S4(2-) and S5(2-) anions was examined in a series of solid alkali tetra- and pentasulfides by relating their Raman spectra to their known X-ray structures through a force-field analysis. The IR and Raman spectra of BaS4.H2O and the Raman spectra of (NH4)2S4.nNH3, gamma-Na2S4, and delta-Na2S5 are presented. The similarity of spectra of gamma-Na2S4 with those of BaS4.H2O suggests similar structures of the S4(2-) anions in these two compounds with a torsion angle smaller than 90 degrees. The variations of SS bond length, SSS valence angle, and dihedral angle of Sn2- anions are related to the polarization of the lone pair and electronic charge of the anion by the electric field of the cations. A correlation between the torsion angle and the SSS valence angle is shown as that previously reported between the length of the bond around which the torsion takes place and the dihedral angle value. These geometry changes are explained by the hyperconjugation concept and the electron long-pair repulsion.

  14. Node Detection and Internode Length Estimation of Tomato Seedlings Based on Image Analysis and Machine Learning

    Directory of Open Access Journals (Sweden)

    Kyosuke Yamamoto

    2016-07-01

    Full Text Available Seedling vigor in tomatoes determines the quality and growth of fruits and total plant productivity. It is well known that the salient effects of environmental stresses appear on the internode length; the length between adjoining main stem node (henceforth called node. In this study, we develop a method for internode length estimation using image processing technology. The proposed method consists of three steps: node detection, node order estimation, and internode length estimation. This method has two main advantages: (i as it uses machine learning approaches for node detection, it does not require adjustment of threshold values even though seedlings are imaged under varying timings and lighting conditions with complex backgrounds; and (ii as it uses affinity propagation for node order estimation, it can be applied to seedlings with different numbers of nodes without prior provision of the node number as a parameter. Our node detection results show that the proposed method can detect 72% of the 358 nodes in time-series imaging of three seedlings (recall = 0.72, precision = 0.78. In particular, the application of a general object recognition approach, Bag of Visual Words (BoVWs, enabled the elimination of many false positives on leaves occurring in the image segmentation based on pixel color, significantly improving the precision. The internode length estimation results had a relative error of below 15.4%. These results demonstrate that our method has the ability to evaluate the vigor of tomato seedlings quickly and accurately.

  15. Node Detection and Internode Length Estimation of Tomato Seedlings Based on Image Analysis and Machine Learning.

    Science.gov (United States)

    Yamamoto, Kyosuke; Guo, Wei; Ninomiya, Seishi

    2016-01-01

    Seedling vigor in tomatoes determines the quality and growth of fruits and total plant productivity. It is well known that the salient effects of environmental stresses appear on the internode length; the length between adjoining main stem node (henceforth called node). In this study, we develop a method for internode length estimation using image processing technology. The proposed method consists of three steps: node detection, node order estimation, and internode length estimation. This method has two main advantages: (i) as it uses machine learning approaches for node detection, it does not require adjustment of threshold values even though seedlings are imaged under varying timings and lighting conditions with complex backgrounds; and (ii) as it uses affinity propagation for node order estimation, it can be applied to seedlings with different numbers of nodes without prior provision of the node number as a parameter. Our node detection results show that the proposed method can detect 72% of the 358 nodes in time-series imaging of three seedlings (recall = 0.72, precision = 0.78). In particular, the application of a general object recognition approach, Bag of Visual Words (BoVWs), enabled the elimination of many false positives on leaves occurring in the image segmentation based on pixel color, significantly improving the precision. The internode length estimation results had a relative error of below 15.4%. These results demonstrate that our method has the ability to evaluate the vigor of tomato seedlings quickly and accurately.

  16. Surface Enhanced Raman Scattering Based in Situ Hybridization Strategy for Telomere Length Assessment.

    Science.gov (United States)

    Zong, Shenfei; Chen, Chen; Wang, Zhuyuan; Zhang, Yizhi; Cui, Yiping

    2016-02-23

    Assessing telomere length is of vital importance since telomere length is closely related with several fatal diseases such as atherosclerosis and cancer. Here, we present a strategy to assess/measure telomere length, that is, surface enhanced Raman scattering (SERS) based in situ hybridization (SISH). The SISH method uses two kinds of SERS nanoprobes to hybridize in situ with telomeres and centromeres, respectively. The telomere specific SERS nanoprobe is called the Telo-probe, while the centromere specific SERS nanoprobe is called the Centro-probe. They are composed of metal nanoparticles (NPs), Raman reporter molecules and specially designed DNA strands. With longer telomeres, more Telo-probes will hybridize with them, resulting in a stronger SERS signal. To exclude possible influence of the SERS intensity by external factors (such as the nanoprobe concentration, the cell number or different batches of nanoprobes), centromeres are used as the inner control, which can be recognized by Centro-probes. Telomere length is evaluated using a redefined telomere-to-centromere ratio (T/C ratio). The calculation method for T/C ratio in SISH method is more reliable than that in fluorescent in situ hybridization (FISH). In addition, unlike FISH method, the SISH method is insensitive to autofluorescence. Moreover, SISH method can be used to analyze single telomeres. These features make SISH an excellent alternative strategy for telomere length measurement.

  17. DYNAMIC OPTIMIZATION OF OVERLAPAND-ADD LENGTH OVER MBOFDM SYSTEM BASED ON SNR AND CIR ESTIMATE

    Directory of Open Access Journals (Sweden)

    Nouri Naziha

    2014-12-01

    Full Text Available An important role performed by Zero Padding (ZP in multi-band OFDM (MB-OFDM System. This role show for low-complexity in résistance against multipath interference by reducing inter-carrier interference (ICI and eliminating the inter-symbol interference (ISI Also, zeropadded suffix can be used to eliminate ripples in the power spectral density in order to conform to FCC requirements. At the receiver of MB-OFDM system needs to use of a technique called as overlap-and-add (OLA. Which maintain the circular convolution property and take the multipath energy of the channel. In this paper, we proposed a method of performing overlap-and-add length for zero padded suffixes. Then, we studied the effect of this method, dynamic optimization of overlap-and-add (OLA equalization, on the performance of MBOFDM system on Bit Error Rate (BER with AWGN channel and Saleh-Valenzuela (S-V Multipath channel Model. In the dynamic optimization OLA, the Length of ZP depends on length of channel impulse response (CIR. These measures, based on SNR, insert the ZP according to the measurement. Dynamic optimization of length of ZP improves the Performance of MBOFDM system. In fact we developed a technique to select the length of ZP as function of SNR and CIR estimate(repetition. In our simulation this technique improve to 3 dB at BER=10-2 with a multipath channels CM4.

  18. Effect of 4-MET- and 10-MDP-based primers on resin bonding to titanium.

    Science.gov (United States)

    Tsuchimoto, Youhei; Yoshida, Yasuhiro; Mine, Atsushi; Nakamura, Mariko; Nishiyama, Norihiro; Van Meerbeek, Bart; Suzuki, Kazuomi; Kuboki, Takuo

    2006-03-01

    The purpose of this study was to investigate the effect of a 4-MET- and 10-MDP-based primer on the bond strength of two resin cements (SuperBond C&B, Sun Medical; Panavia Fluoro Cement, Kuraray) to titanium (Ti). Ti plates were treated with six experimental primers consisting of, respectively, 10-MDP and 4-MET in concentrations of 0.1, 1 and 10wt%, or were kept untreated (control). The highest tensile bond strength of Panavia Fluoro Cement to Ti was obtained when the Ti surface was pre-treated with 10wt% 10-MDP and was significantly higher than that when a lower concentrated 10-MDP-based primer or any 4-MET-based primer was used. On the contrary, no significant difference in tensile bond strength of SuperBond C&B was found for the untreated and six pre-treated Ti surfaces, although pre-treatment with each 10-MDP-based primer resulted in a higher tensile bond strength as compared to any 4-MET pre-treatment. Altogether, the data obtained strongly suggest that 10-MDP is effective to improve the adhesive performance of resin to titanium.

  19. The acid-base resistant zone in three dentin bonding systems.

    Science.gov (United States)

    Inoue, Go; Nikaido, Toru; Foxton, Richard M; Tagami, Junji

    2009-11-01

    An acid-base resistant zone has been found to exist after acid-base challenge adjacent to the hybrid layer using SEM. The aim of this study was to examine the acid-base resistant zone using three different bonding systems. Dentin disks were applied with three different bonding systems, and then a resin composite was light-cured to make dentin disk sandwiches. After acid-base challenge, the polished surfaces were observed using SEM. For both one- and two-step self-etching primer systems, an acid-base resistant zone was clearly observed adjacent to the hybrid layer - but with differing appearances. For the wet bonding system, the presence of an acid-base resistant zone was unclear. This was because the self-etching primer systems etched the dentin surface mildly, such that the remaining mineral phase of dentin and the bonding agent yielded clear acid-base resistant zones. In conclusion, the acid-base resistant zone was clearly observed when self-etching primer systems were used, but not so for the wet bonding system.

  20. Dentinal shear bond strength, microleakage, and contraction gap of visible light-polymerized liners/bases.

    Science.gov (United States)

    Cooley, R L; Barkmeier, W W

    1991-06-01

    The bond strength and microleakage patterns of three light-curing glass-ionomer cement liners/bases (Vitrebond, XR Ionomer, and Zionomer) were evaluated and compared to a fluoride-releasing resin (TimeLine) designed for the same use. Bond strength tests were performed at 24 hours and 7 days. At 24 hours Vitrebond, Time-Line, and Zionomer had statistically significantly greater bond strengths than XR Ionomer. At 7 days, Vitrebond had a statistically significantly stronger bond than the others. Microleakage was evaluated after 24 hours of thermocycling. Vitrebond and XR Ionomer had statistically significantly less leakage than the others, while TimeLine had significantly more leakage than the others. Polymerization contraction gaps between the liners/bases and dentin were examined with scanning electron microscopy. Contraction gaps were approximately 10 microns with Vitrebond and XR Ionomer and 5 microns with TimeLine. A contraction gap generally was not observed with Zionomer.

  1. Enthalpies of hydrogen bonding of quinoline with o-phenylphenol and of hydrogen-bonding reactions involving the acid and base components of a coal-derived asphaltene

    Energy Technology Data Exchange (ETDEWEB)

    Dietz, A.G.; Blaha, C.; Li, N.C.

    1977-01-01

    Calorimetric studies are reported of hydrogen bonding between quinoline (Qu) and o-phenylphenol (OPP). The enthalpies of hydrogen-bonding of the acid and base components of a coal-derived asphaltene with OPP and Qu are also reported. The results provide strong evidence that the acid and base components of asphaltene function substantially as hydrogen donor and acceptor, respectively. 1 figure, 1 table.

  2. Effect of Intermediate Agents and Preheated Composites on Repair Bond Strength of Silorane-Based Composites

    Directory of Open Access Journals (Sweden)

    Fereshteh Shafiei

    2016-05-01

    Full Text Available Objectives: Repairing composite restorations is a challenging procedure especially when two different types of composites are used. This study aimed to compare the repair strength of silorane-based composite (SC (Filtek P90 with that of preheated SC, methacrylate composite (MC(Z250, flowable MC (Filtek Supreme Plus and different adhesive/composite combinations.Materials and Methods: Eighty-four SC specimens were fabricated and randomly divided into seven groups (G. In the control group (G7, SC was bonded immediately to SC. The other specimens were water-aged for two months and were then roughened, etched and repaired with the following materials: G1 Silorane Adhesive Bond (SAB/SC;G2 Preheated SC; G3 SAB/MC; G4 Adper Single Bond (SB/MC; G5 Flowable MC/MC; G6 Preheated MC. After water storage and thermocycling, the repaired specimens were subjected to shear bond strength testing. The data were analyzed using ANOVA and Tukey’s test.Results: Preheated SC and MC, flowable MC and SAB/SC resulted in bond strength comparable to that of the control group. Preheated SC showed significantly higher bond strength when compared to SAB/MC (P=0.04 and SB/MC (P<0.001. Bond strength of SB/MC was significantly lower than that of the other groups (P<0.05, except for SAB/SC and SAB/MC.Conclusion: All repairing materials except for SB/MC resulted in bond strength values comparable to that of the control group. Repair with preheated SC yielded the highest bond strength. 

  3. 桩底嵌岩锚杆锚固段应力分布研究%Distribution of Stresses on Bonded Length of Rock-socketed Anchor Rods under Pile Tip

    Institute of Scientific and Technical Information of China (English)

    赵明华; 廖彬彬; 刘思思; 黄利雄

    2011-01-01

    According to the mechanical characteristics of compression type rock-socketed anchor rods under pile toe in the system of vertical load-bearing capacity test of pile foundation by the self-anchored technique,an elastic solution for stress distribution of compression type anchor rods was derived based on the Kelvin's solution of elastic displacement and the dilatancy effect between anchorage body and surrounding rock. Then,the distribution of stresses of rock-socketed anchor rods under pile toe along the anchorage length were analy ed on the basis of the obtained analytical solution, and the effect of various geotechnical parameters on shear stress distribution along bonded length was also analyzed. The results show that ( 1 ) the normal stress along the anchorage length decreases with the distance from the loaded plate increases; (2) the shear stress increases at first and then decreases with the distance from the loaded plate increases, the peak shear stress increases with the angle of dilatancy increases, and decreases with the Poisson's ratio of the anchorage body increases.%针对基桩竖向承载力自锚法测试体系中桩底嵌岩压力型锚杆的受力特点,基于Kelvin问题的弹性位移解,并结合锚固体-岩石作用的剪胀机理,推导了压力型锚杆应力分布的弹性解.基于所获得的解答,分析了桩底嵌岩锚杆锚固段应力沿锚固长度的分布规律,并分析了各种岩土参数变化对锚固段剪应力分布的影响.结果表明:桩底嵌岩锚杆锚固段上的正应力随着距承载板距离的增大而减小,剪应力随着距承载板距离的增大先增大后减小,峰值剪应力随着剪胀角的增大而增大,随着锚固体泊松比的增大而减小.

  4. Effect of Repeated Firings of Porcelain on Bond Strength of Two Base Metal Alloys

    Directory of Open Access Journals (Sweden)

    Gerami Panah F

    2001-05-01

    Full Text Available The formation of oxides on the surface of the metal are proven to contribute to the formation of strong bonding. However, The base metal alloys are expected to exhibit more oxidation than high gold alloys, increase in oxide layer thickness due to repeated firing in them can reduce the bond strength. The aim of this study was to compare the effect of repeated porcelain firing on the bond strength of two base metal alloys (Minalux and Verabond II. Sixteen metal plates (20x5x0.5 from each alloy were cast and prepared according to the manufacturers' instruction. Porcelain with uniform thickness (Imm was applied on the middle one third of metal plates. After this stage, each alloy group divided to three subgroups. Group I was fired for the second time to form the final glaze, group II and III were fired two and four more times respectively. Specimens were subjected to 3-point flexural test in a digital tritest machine. Results showed no significant differences between bond strength of two alloys. Also results showed repeated firing had no significant effect on bond strength. Due to these findings, this study support similarity of two alloys (Minalux and Verabond II in their bond strength with porcelain.

  5. Synthesis of photoresponsive cholesterol-based azobenzene organogels: dependence on different spacer lengths

    Directory of Open Access Journals (Sweden)

    Yuchun Ren

    2015-06-01

    Full Text Available A series of azobenzene–cholesterol organogel compounds (M0–M12 with different spacers were designed and synthesized. The molecular structures were confirmed by 1H NMR and 13C NMR spectroscopy. The rapid and reversible photoresponsive properties of the compounds were investigated by UV–vis spectroscopy. Their thermal phase behaviors were studied by DSC. The length of the spacer plays a crucial role in the gelation. Compound M6 is the only one that can gelate in ethanol, isopropanol and 1-butanol and the reversible gel–sol transitions are also investigated. To obtain visual insight into the microstructure of the gels, the typical structures of the xerogels were studied by SEM. Morphologies of the aggregates change from flower-like, network and rod with different sizes. By using IR and XRD characterization, it is found that intermolecular H-bonding, the solvents and van der Waals interaction are the main contributions to the specific superstructure.

  6. Synthesis of photoresponsive cholesterol-based azobenzene organogels: dependence on different spacer lengths

    Science.gov (United States)

    Ren, Yuchun; Zhang, Xiuqing

    2015-01-01

    Summary A series of azobenzene–cholesterol organogel compounds (M 0 –M 12) with different spacers were designed and synthesized. The molecular structures were confirmed by 1H NMR and 13C NMR spectroscopy. The rapid and reversible photoresponsive properties of the compounds were investigated by UV–vis spectroscopy. Their thermal phase behaviors were studied by DSC. The length of the spacer plays a crucial role in the gelation. Compound M 6 is the only one that can gelate in ethanol, isopropanol and 1-butanol and the reversible gel–sol transitions are also investigated. To obtain visual insight into the microstructure of the gels, the typical structures of the xerogels were studied by SEM. Morphologies of the aggregates change from flower-like, network and rod with different sizes. By using IR and XRD characterization, it is found that intermolecular H-bonding, the solvents and van der Waals interaction are the main contributions to the specific superstructure. PMID:26199664

  7. Ultrafast laser control of vibrational dynamics for a two-dimensional model of HONO 2 in the ground electronic state: separation of conformers, control of the bond length, selective preparation of the discrete and the continuum states

    Science.gov (United States)

    Oppel, M.; Paramonov, G. K.

    1998-06-01

    Selective excitation of the vibrational bound and the continuum states, controlled by subpicosecond infrared (IR) laser pulses, is simulated within the Schrödinger wave function formalism for a two-dimensional model of the HONO 2 molecule in the ground electronic state. State-selective excitation of the OH bond is achieved by single optimal laser pulses, with the probability being 97% for the bound states and more than 91% for the resonances. Stable, long-living continuum states are prepared with more than 96% probability by two optimal laser pulses, with the expectation energy of the molecule being well above the dissociation threshold of the ON single bond, and its life-time being at least 100 ps. The length of the ON single bond can be controlled selectively: stretching and contraction by about 45% of its equilibrium length are demonstrated. Laser separation of spatial conformers of HONO 2 in inhomogeneous conditions occurring on an anisotropic surface or created by a direct current (DC) electric field is analysed. The relative yields of target conformers may be very high, ranging from 10 to 10 8, and the absolute yields of up to 40% and more are calculated.

  8. Tertiary structure-based protein classification by virtual-bond-angles series

    Institute of Scientific and Technical Information of China (English)

    LI Bin; HE Hong-bo; LI Yi-bing; XIONG Gui-lin

    2005-01-01

    Structure-based protein classification can be based on the similarities in primary, second or tertiary structures of proteins. A method using virtual-bond-angles series that transformed the protein space configuration into a sequence was used for the classification of three-dimensional structures of proteins. By transforming the main chains formed by Cα atoms of proteins into sequences, the series of virtual-bond-angles corresponding to the tertiary structure of the proteins were constructed. Then a distance-based hierarchical clustering method similar to Ward method was introduced to classify these virtual-bond-angles series of proteins. 200 files of protein structures were selected from Brookheaven protein data bank, and 11 clusters were classified.

  9. Simulation modeling to explore the effects of length-based harvest regulations for Ictalurus fisheries

    Science.gov (United States)

    Stewart, David R.; Long, James M.; Shoup, Daniel E.

    2016-01-01

    Management of Blue Catfish Ictalurus furcatus and Channel Catfish I. punctatus for trophy production has recently become more common. Typically, trophy management is attempted with length-based regulations that allow for the moderate harvest of small fish but restrict the harvest of larger fish. However, the specific regulations used vary considerably across populations, and no modeling efforts have evaluated their effectiveness. We used simulation modeling to compare total yield, trophy biomass (Btrophy), and sustainability (spawning potential ratio [SPR] > 0.30) of Blue Catfish and Channel Catfish populations under three scenarios: (1) current regulation (typically a length-based trophy regulation), (2) the best-performing minimum length regulation (MLRbest), and (3) the best-performing length-based trophy catfish regulation (LTRbest; “best performing” was defined as the regulation that maximized yield, Btrophy, and sustainability). The Btrophy produced did not differ among the three scenarios. For each fishery, the MLRbest and LTRbest produced greater yield (>22% more) than the current regulation and maintained sustainability at higher finite exploitation rates (>0.30) than the current regulation. The MLRbest and LTRbest produced similar yields and SPRs for Channel Catfish and similar yields for Blue Catfish; however, the MLRbest for Blue Catfish produced more resilient fisheries (higher SPR) than the LTRbest. Overall, the variation in yield, Btrophy, and SPR among populations was greater than the variation among regulations applied to any given population, suggesting that population-specific regulations may be preferable to regulations applied to geographic regions. We conclude that LTRs are useful for improving catfish yield and maintaining sustainability without overly restricting harvest but are not effective at increasing the Btrophy of catfish.

  10. Phase Evolution in Boride-Based Cermets and Reaction Bonding onto Plain Low Carbon Steel Substrate

    Science.gov (United States)

    Palanisamy, B.; Upadhyaya, A.

    2012-04-01

    Reaction sinter bonding is a process that aims to bond two materials for improvement in properties through reactive sintering technique. The process has been effectively used to sinter hard materials like borides in situ which not only possess excellent oxidation resistance, good corrosion resistance but also resistant to abrasive wear. Sinter bonding is a unique surface modification process achieved through powder metallurgy and is competent with other techniques like boronizing sintering and sinter-brazing since it eliminates the additional operations of heat treatment and assembly and removes the inherent setbacks with these processes. This study focuses on identifying the phase evolution mechanism using characterization tools like x-ray diffractometry and energy dispersive spectroscopy and study of sinter bonding of the boron containing precursors (Mo-Cr-Fe-Ni-FeB-MoB) onto plain carbon steel. A microstructure containing Fe-based matrix dispersed with complex borides develops with temperature in the tape cast sheets. A fivefold increase in hardness between plain carbon steel in wrought condition and sinter bonded steel was observed. The multilayer consisted of a reaction zone adjacent to the interface and was investigated with the composition profile and hardness measurements. A model of sinter bonding between the cermet and the steel has also been proposed.

  11. Effect of silorane-based adhesive system on bond strength between composite and dentin substrate

    Directory of Open Access Journals (Sweden)

    Jefferson Ricardo Pereira

    2015-01-01

    Full Text Available Context: The complexities of the oral environment, the dentin substrate, and the different bond and composite resin systems represent a challenge to the maintenance of reasonable bond between the composite resin and the tooth structure. Aims: To evaluate the effect of the adhesive system on bond strength between silorane-based composite resin and dentin. Materials and Methods: Fourteen human molars extracted were selected and vertically cut into 3 dentin fragments, randomly divided among the experimental groups and restored with Z250 and P90 composite resin using different adhesive protocols (Adper Single Bond 2, Silorano primer, Adper SE Plus, and Scotchbond Multiuse. Two composite resin cylinders were built up on each dentin surface (n = 10 and subjected to a micro-shear bond strength test. Statistical Analysis Used: Kruskal-Wallis one-way analysis of variance and Tukey test (P = 0.05. Results: According to the results, Kruskal-Wallis test evidenced at least one statistical significant difference (P = 0.001. The Tukey test showed statistically significant differences among the group (P < 0.05. Group PSM8 (P90 + SM showed statically significant higher results when compared with groups PSP4 (P90 + SP, PSB2 (P90 + SB, and ZSE5 (Z250 + SE. Conclusion: The results evidenced that the monomer of the adhesive system has an effect on bond strength between the composite resin and dentin.

  12. Syntheses and Structural Studies of Schiff Bases Involving Hydrogen Bonds

    OpenAIRE

    José Elguero; Rosa M. Claramunt; Dionisia Sanz; Almudena Perona

    2006-01-01

    New Schiff bases have been prepared by reacting 3-hydroxy-4-pyridine- carboxaldehyde with various amines. NMR spectroscopic methods provided clear evidence that the Schiff bases exist in the solid state and in solution as hydroxyimino tautomers with the E-configuration. A study of the stabilities of the tautomeric forms and the different conformers has been carried out using density functional calculations at the B3LYP/6-31G** level. © 2006 by MDPI.

  13. An Improved Endmember Selection Method Based on Vector Length for MODIS Reflectance Channels

    Directory of Open Access Journals (Sweden)

    Yuanliu Xu

    2015-05-01

    Full Text Available Endmember selection is the basis for sub-pixel land cover classifications using multiple endmember spectral mixture analysis (MESMA that adopts variant endmember matrices for each pixel to mitigate errors caused by endmember variability in SMA. A spectral library covering a large number of endmembers can account for endmember variability, but it also lowers the computational efficiency. Therefore, an efficient endmember selection scheme to optimize the library is crucial to implement MESMA. In this study, we present an endmember selection method based on vector length. The spectra of a land cover class were divided into subsets using vector length intervals of the spectra, and the representative endmembers were derived from these subsets. Compared with the available endmember average RMSE (EAR method, our approach improved the computational efficiency in endmember selection. The method accuracy was further evaluated using spectral libraries derived from the ground reference polygon and Moderate Resolution Imaging Spectroradiometer (MODIS imagery respectively. Results using the different spectral libraries indicated that MESMA combined with the new approach performed slightly better than EAR method, with Kappa coefficient improved from 0.75 to 0.78. A MODIS image was used to test the mapping fraction, and the representative spectra based on vector length successfully modeled more than 90% spectra of the MODIS pixels by 2-endmember models.

  14. A Novel Processor Scheduling Schema in Programmable Router Based on Queue Length Thresholds

    Institute of Scientific and Technical Information of China (English)

    Xu Ke(徐恪); Lin Chuang; Wu Jianping

    2004-01-01

    Programmable router may execute computing tasks except for forwarding IP packets. How to schedule the CPU in the programmable router is an important issue that needs to be solved. In this paper, the authors establish general software architecture of programmable router firstly. Based on this architecture, authors present a novel CPU scheduling algorithm based on queue length thresholds. We model this algorithm using stochastic Petri nets. The analytic results show that this scheduling algorithm can guarantee the requirements of computing of best-effort flows and QoS flows in programmable router at the same time.

  15. 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.

  16. Diffusion Bonding between TiAl Based Alloys and Steels

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The joint of 40Cr steel and TiAl based alloy has been studied by means of a high frequency induction diffusion welder. The experimental results show that, the higher the temperature and pressure, the higher the strength of the joints. The optimum parameters are: T=1123~1323 K,t=10~30 min, P=5~20 MPa.

  17. Structure determination from XAFS using high-accuracy measurements of x-ray mass attenuation coefficients of silver, 11 keV-28 keV, and development of an all-energies approach to local dynamical analysis of bond length, revealing variation of effective thermal contributions across the XAFS spectrum

    Science.gov (United States)

    Tantau, L. J.; Chantler, C. T.; Bourke, J. D.; Islam, M. T.; Payne, A. T.; Rae, N. A.; Tran, C. Q.

    2015-07-01

    We use the x-ray extended range technique (XERT) to experimentally determine the mass attenuation coefficient of silver in the x-ray energy range 11 kev-28 kev including the silver K absorption edge. The results are accurate to better than 0.1%, permitting critical tests of atomic and solid state theory. This is one of the most accurate demonstrations of cross-platform accuracy in synchrotron studies thus far. We derive the mass absorption coefficients and the imaginary component of the form factor over this range. We apply conventional XAFS analytic techniques, extended to include error propagation and uncertainty, yielding bond lengths accurate to approximately 0.24% and thermal Debye-Waller parameters accurate to 30%. We then introduce the FDMX technique for accurate analysis of such data across the full XAFS spectrum, built on full-potential theory, yielding a bond length accuracy of order 0.1% and the demonstration that a single Debye parameter is inadequate and inconsistent across the XAFS range. Two effective Debye-Waller parameters are determined: a high-energy value based on the highly-correlated motion of bonded atoms ({σ\\text{DW}}=0.1413(21) Å), and an uncorrelated bulk value ({σ\\text{DW}}=0.1766(9) Å) in good agreement with that derived from (room-temperature) crystallography.

  18. (2S,4R)-4-hydroxyproline(4-nitrobenzoate): strong induction of stereoelectronic effects via a readily synthesized proline derivative. Crystallographic observation of a correlation between torsion angle and bond length in a hyperconjugative interaction.

    Science.gov (United States)

    Pandey, Anil K; Yap, Glenn P A; Zondlo, Neal J

    2014-05-01

    (2S,4R)-4-Hydroxyproline(4-nitrobenzoate) was synthesized. The crystal structure revealed an exo ring pucker, with the nitrobenzoate pseudoaxial on the pyrrolidine envelope and antiperiplanar to C(β) and C(δ) C-H bonds. The unit cell exhibited variation in C(δ)-H/C(γ)-O and C(β)-H/C(γ)-O torsion angles, with a 15° increase in torsion angle (148° to 163°) observed to result in a 0.018 Å decrease in C(δ)-H/C(γ)-O bond length, consistent with favorable σC-H → σ*C-O hyperconjugative interactions increasing with greater orbital overlap.

  19. Double-bond-containing polyallene-based triblock copolymers via phenoxyallene and (meth)acrylate

    Science.gov (United States)

    Ding, Aishun; Lu, Guolin; Guo, Hao; Huang, Xiaoyu

    2017-03-01

    A series of ABA triblock copolymers, consisting of double-bond-containing poly(phenoxyallene) (PPOA), poly(methyl methacrylate) (PMMA), or poly(butyl acrylate) (PBA) segments, were synthesized by sequential free radical polymerization and atom transfer radical polymerization (ATRP). A new bifunctional initiator bearing azo and halogen-containing ATRP initiating groups was first prepared followed by initiating conventional free radical homopolymerization of phenoxyallene with cumulated double bond to give a PPOA-based macroinitiator with ATRP initiating groups at both ends. Next, PMMA-b-PPOA-b-PMMA and PBA-b-PPOA-b-PBA triblock copolymers were synthesized by ATRP of methyl methacrylate and n-butyl acrylate initiated by the PPOA-based macroinitiator through the site transformation strategy. These double-bond-containing triblock copolymers are stable under UV irradiation and free radical circumstances.

  20. Intramolecular Hydrogen Bonding Involving Organic Fluorine: NMR Investigations Corroborated by DFT-Based Theoretical Calculations

    Directory of Open Access Journals (Sweden)

    Sandeep Kumar Mishra

    2017-03-01

    Full Text Available The combined utility of many one and two dimensional NMR methodologies and DFT-based theoretical calculations have been exploited to detect the intramolecular hydrogen bond (HB in number of different organic fluorine-containing derivatives of molecules, viz. benzanilides, hydrazides, imides, benzamides, and diphenyloxamides. The existence of two and three centered hydrogen bonds has been convincingly established in the investigated molecules. The NMR spectral parameters, viz., coupling mediated through hydrogen bond, one-bond NH scalar couplings, physical parameter dependent variation of chemical shifts of NH protons have paved the way for understanding the presence of hydrogen bond involving organic fluorine in all the investigated molecules. The experimental NMR findings are further corroborated by DFT-based theoretical calculations including NCI, QTAIM, MD simulations and NBO analysis. The monitoring of H/D exchange with NMR spectroscopy established the effect of intramolecular HB and the influence of electronegativity of various substituents on the chemical kinetics in the number of organic building blocks. The utility of DQ-SQ technique in determining the information about HB in various fluorine substituted molecules has been convincingly established.

  1. Inference of Gene Regulatory Networks Based on a Universal Minimum Description Length

    Directory of Open Access Journals (Sweden)

    Dougherty John

    2008-01-01

    Full Text Available The Boolean network paradigm is a simple and effective way to interpret genomic systems, but discovering the structure of these networks remains a difficult task. The minimum description length (MDL principle has already been used for inferring genetic regulatory networks from time-series expression data and has proven useful for recovering the directed connections in Boolean networks. However, the existing method uses an ad hoc measure of description length that necessitates a tuning parameter for artificially balancing the model and error costs and, as a result, directly conflicts with the MDL principle's implied universality. In order to surpass this difficulty, we propose a novel MDL-based method in which the description length is a theoretical measure derived from a universal normalized maximum likelihood model. The search space is reduced by applying an implementable analogue of Kolmogorov's structure function. The performance of the proposed method is demonstrated on random synthetic networks, for which it is shown to improve upon previously published network inference algorithms with respect to both speed and accuracy. Finally, it is applied to time-series Drosophila gene expression measurements.

  2. Inference of Gene Regulatory Networks Based on a Universal Minimum Description Length

    Directory of Open Access Journals (Sweden)

    Jaakko Astola

    2008-02-01

    Full Text Available The Boolean network paradigm is a simple and effective way to interpret genomic systems, but discovering the structure of these networks remains a difficult task. The minimum description length (MDL principle has already been used for inferring genetic regulatory networks from time-series expression data and has proven useful for recovering the directed connections in Boolean networks. However, the existing method uses an ad hoc measure of description length that necessitates a tuning parameter for artificially balancing the model and error costs and, as a result, directly conflicts with the MDL principle's implied universality. In order to surpass this difficulty, we propose a novel MDL-based method in which the description length is a theoretical measure derived from a universal normalized maximum likelihood model. The search space is reduced by applying an implementable analogue of Kolmogorov's structure function. The performance of the proposed method is demonstrated on random synthetic networks, for which it is shown to improve upon previously published network inference algorithms with respect to both speed and accuracy. Finally, it is applied to time-series Drosophila gene expression measurements.

  3. Comparison of the Effects of Four Pre-Bonding Preparation Methods on the Bond Strength between a Multilithic Tooth and Denture Base Resin

    Directory of Open Access Journals (Sweden)

    Ramin Mosharraf

    2007-01-01

    Full Text Available Introduction: With introducing composite teeth, their wear resistance has been well investigated, but there are few papers about their bonding to acrylic denture base resins. The aim of this study was to compare the four pre-bonding preparation methods on the ridge lap surface of one multilithic denture tooth by determining its bond strength to denture base resin.Materials and Methods: In this experimental laboratory study, 84 maxillary anterior teeth were divided into four groups based on four different pre-bonding methods (untreated, grinding, 2 retention grooves and diatorics. The teeth were mounted on 2 sides of triangular shaped wax models. Then, the laboratory procedures (wax elimination and resin packing were done. Each of the specimens was tested by universal testing machine with cross head speed of 5 mm/min. The data were analyzed by Kruskal-Wallis and Mann- Whitney tests.Results: The mean bond strength in untreated group was 287.38 ± 51.82 N, in grinding group was 301.52 ± 113.65 N, in retention grooves group was 374.38 ± 88.22 N and in diatorics group was 415.19 ± 226.37 N. The highest mean bond strength was seen in diatorics group (P=0.009. The percentage of cohesive fractures in this group(90.5% was significantly more than that in other groups (P<0.001.Conclusion: The results of this study showed that creating retention hole in the ridge lap surface of the multilithic tooth can increase its bond strength with denture base resin.

  4. Thin and thick layers of resin-based sealer cement bonded to root dentine compared: Adhesive behaviour.

    Science.gov (United States)

    Pane, Epita S; Palamara, Joseph E A; Messer, Harold H

    2015-12-01

    This study aims to evaluate tensile and shear bond strengths of one epoxy (AH) and two methacrylate resin-based sealers (EZ and RS) in thin and thick layers bonded to root dentine. An alignment device was prepared for accurate positioning of 20 root dentine cylinders in a predefined gap of 0.1 or 1 mm. Sealer was placed in the interface. Bond strength tests were conducted. Mode of failures and representative surfaces were evaluated. Data were analysed using anova and post-hoc tests, with P layer of sealer produced higher bond strength, except for the shear bond strength of EZ. Significant differences between thin and thick layers were found only in tensile bond strengths of AH and RS. Mixed type of failure was constantly found with all sealers. Bond strengths of thick layers of resin-based sealers to root dentine tended to be higher than with thin layers.

  5. Numerical Parametric Analysis of Bond Coat Thickness Effect on Residual Stresses in Zirconia-Based Thermal Barrier Coatings

    Science.gov (United States)

    Abbas, Musharaf; Hasham, Hasan Junaid; Baig, Yasir

    2016-02-01

    Numerical-based finite element investigation has been conducted to explain the effect of bond coat thickness on stress distribution in traditional and nanostructured yttria-stabilized zirconia (YSZ)-based thermal barrier coatings (TBC). Stress components have been determined to quantitatively analyze the mechanical response of both kinds of coatings under the thermal shock effect. It has been found that maximum radial tensile and compressive stresses that exist at thermally grown oxide (TGO)/bond coat interface and within TGO respectively decrease with an increase in bond coat thickness. Effect of bond coat thickness on axial tensile stresses is not significant. However, axial compressive stresses that exist at the edge of the specimen near bond coat/substrate interface decrease appreciably with the increase in bond coat thickness. Residual stress profile as a function of bond coat thickness is further explained for comparative analysis of both coatings to draw some useful conclusions helpful in failure studies of TBCs.

  6. 3D, 2D and 1D networks via N-H…O and N-H…N hydrogen bonding by the bis-amide analogues: Effect of chain lengths and odd-even spacers

    Indian Academy of Sciences (India)

    Gargi Mukherjee; Kumar Biradha

    2014-09-01

    The synthesis, crystal structures and hydrogen bonding networks of four members of the bis(pyridinecarboxamido)alkane and bis(pyridyl)alkanediamides series (1 ≤ ≤ 8), where the amide moieties are separated by alkyl chain (-(CH2)-) having even or odd number of -(CH2)-groups are explored and correlated with the previously reported structures. The odd members (n= odd) of both the series are found to adopt three-dimensional networks in contrast to the 1D or 2D structures of the even members (n= even). This odd-even effect on the dimensionality of the networks however disappears with increase in chain length.

  7. Communication disruption of guava moth (Coscinoptycha improbana) using a pheromone analog based on chain length.

    Science.gov (United States)

    Suckling, D M; Dymock, J J; Park, K C; Wakelin, R H; Jamieson, L E

    2013-09-01

    The guava moth, Coscinoptycha improbana, an Australian species that infests fruit crops in commercial and home orchards, was first detected in New Zealand in 1997. A four-component pheromone blend was identified but is not yet commercially available. Using single sensillum recordings from male antennae, we established that the same olfactory receptor neurons responded to two guava moth sex pheromone components, (Z)-11-octadecen-8-one and (Z)-12-nonadecen-9-one, and to a chain length analog, (Z)-13-eicosen-10-one, the sex pheromone of the related peach fruit moth, Carposina sasakii. We then field tested whether this non-specificity of the olfactory neurons might enable disruption of sexual communication by the commercially available analog, using male catch to synthetic lures in traps in single-tree, nine-tree and 2-ha plots. A disruptive pheromone analog, based on chain length, is reported for the first time. Trap catches for guava moth were disrupted by three polyethylene tubing dispensers releasing the analog in single-tree plots (86% disruption of control catches) and in a plots of nine trees (99% disruption). Where peach fruit moth pheromone dispensers were deployed at a density of 1000/ha in two 2-ha areas, pheromone traps for guava moth were completely disrupted for an extended period (up to 470 days in peri-urban gardens in Mangonui and 422 days in macadamia nut orchards in Kerikeri). In contrast, traps in untreated areas over 100 m away caught 302.8 ± 128.1 moths/trap in Mangonui and 327.5 ± 78.5 moths/ trap in Kerikeri. The longer chain length in the pheromone analog has greater longevity than the natural pheromone due to its lower volatility. Chain length analogs may warrant further investigation for mating disruption in Lepidoptera, and screening using single-sensillum recording is recommended.

  8. Effect of root canal filling techniques on the bond strength of epoxy resin-based sealers.

    Science.gov (United States)

    Rached-Júnior, Fuad Jacob Abi; Souza, Angélica Moreira; Macedo, Luciana Martins Domingues; Raucci-Neto, Walter; Baratto-Filho, Flares; Silva, Bruno Marques; Silva-Sousa, Yara Teresinha Corrêa

    2016-01-01

    The aim of this study was to evaluate the effects of different root canal filling techniques on the bond strength of epoxy resin-based sealers. Sixty single-rooted canines were prepared using ProTaper (F5) and divided into the following groups based on the root filling technique: Lateral Compaction (LC), Single Cone (SC), and Tagger Hybrid Technique (THT). The following subgroups (n = 10) were also created based on sealer material used: AH Plus and Sealer 26. Two-millimeter-thick slices were cut from all the root thirds and subjected to push-out test. Data (MPa) was analyzed using ANOVA and Tukey's test (α = 0.05). The push-out values were significantly affected by the sealer, filling technique, and root third (p < 0.05). AH Plus (1.37 ± 1.04) exhibited higher values than Sealer 26 (0.92 ± 0.51), while LC (1.80 ± 0.98) showed greater bond strength than THT (1.16 ± 0.50) and SC (0.92 ± 0.25). The cervical (1.45 ± 1.14) third exhibited higher bond strength, followed by the middle (1.20 ± 0.72) and apical (0.78 ± 0.33) thirds. AH Plus/LC (2.26 ± 1.15) exhibited the highest bond strength values, followed by AH Plus/THT (1.32 ± 0.61), Sealer 26/LC (1.34 ± 0.42), and Sealer 26/THT (1.00 ± 0.27). The lowest values were obtained with AH Plus/SC and Sealer 26/SC. Thus, it can be concluded that the filling technique affects the bond strength of sealers. LC was associated with higher bond strength between the material and intra-radicular dentine than THT and SC techniques.

  9. Fast calculation of computer-generated hologram using run-length encoding based recurrence relation.

    Science.gov (United States)

    Nishitsuji, Takashi; Shimobaba, Tomoyoshi; Kakue, Takashi; Ito, Tomoyoshi

    2015-04-20

    Computer-Generated Holograms (CGHs) can be generated by superimposing zoneplates. A zoneplate is a grating that can concentrate an incident light into a point. Since a zoneplate has a circular symmetry, we reported an algorithm that rapidly generates a zoneplate by drawing concentric circles using computer graphic techniques. However, random memory access was required in the algorithm and resulted in degradation of the computational efficiency. In this study, we propose a fast CGH generation algorithm without random memory access using run-length encoding (RLE) based recurrence relation. As a result, we succeeded in improving the calculation time by 88%, compared with that of the previous work.

  10. An ancient relation between units of length and volume based on a sphere.

    Directory of Open Access Journals (Sweden)

    Elena Zapassky

    Full Text Available The modern metric system defines units of volume based on the cube. We propose that the ancient Egyptian system of measuring capacity employed a similar concept, but used the sphere instead. When considered in ancient Egyptian units, the volume of a sphere, whose circumference is one royal cubit, equals half a hekat. Using the measurements of large sets of ancient containers as a database, the article demonstrates that this formula was characteristic of Egyptian and Egyptian-related pottery vessels but not of the ceramics of Mesopotamia, which had a different system of measuring length and volume units.

  11. Mission-profile-based stress analysis of bond-wires in SiC power modules

    DEFF Research Database (Denmark)

    Bahman, Amir Sajjad; Iannuzzo, Francesco; Blaabjerg, Frede

    2016-01-01

    This paper proposes a novel mission-profile-based reliability analysis approach for stress on bond wires in Silicon Carbide (SiC) MOSFET power modules using statistics and thermo-mechanical FEM analysis. In the proposed approach, both the operational and environmental thermal stresses are taken i...

  12. Enhanced Corrosion Resistance of a Transient Liquid Phase Bonded Nickel-Based Superalloy

    Science.gov (United States)

    Adebajo, O. J.; Ojo, O. A.

    2017-01-01

    Electrochemical analysis of corrosion performance of a transient liquid phase (TLP) bonded nickel-based superalloy was performed. The TLP bonding process resulted in significant reduction in corrosion resistance due to the formation of non-equilibrium solidification reaction micro-constituents within the joint region. The corrosion resistance degradation is completely eliminated through a new application of composite interlayer that had been previously considered unusable for joining single-crystal superalloys. The effectiveness of the new approach becomes more pronounced as the severity of environment increases.

  13. Dynamic Simulations of Nonlinear Multi-Domain Systems Based on Genetic Programming and Bond Graphs

    Institute of Scientific and Technical Information of China (English)

    DI Wenhui; SUN Bo; XU Lixin

    2009-01-01

    A dynamic simulation method for non-linear systems based on genetic programming (GP) and bond graphs (BG) was developed to improve the design of nonlinear multi-domain energy conversion sys-tems. The genetic operators enable the embryo bond graph to evolve towards the target graph according to the fitness function. Better simulation requires analysis of the optimization of the eigenvalue and the filter circuit evolution. The open topological design and space search ability of this method not only gives a more optimized convergence for the operation, but also reduces the generation time for the new circuit graph for the design of nonlinear multi-domain systems.

  14. Superfluorinated Ionic Liquid Crystals Based on Supramolecular, Halogen-Bonded Anions.

    Science.gov (United States)

    Cavallo, Gabriella; Terraneo, Giancarlo; Monfredini, Alessandro; Saccone, Marco; Priimagi, Arri; Pilati, Tullio; Resnati, Giuseppe; Metrangolo, Pierangelo; Bruce, Duncan W

    2016-05-17

    Unconventional ionic liquid crystals in which the liquid crystallinity is enabled by halogen-bonded supramolecular anions [Cn F2 n+1 -I⋅⋅⋅I⋅⋅⋅I-Cn F2 n+1 ](-) are reported. The material system is unique in many ways, demonstrating for the first time 1) ionic, halogen-bonded liquid crystals, and 2) imidazolium-based ionic liquid crystals in which the occurrence of liquid crystallinity is not driven by the alkyl chains of the cation.

  15. Evaluation of the Vocal Tract Length Normalization Based Classifiers for Speaker Verification

    Directory of Open Access Journals (Sweden)

    Walid Hussein

    2016-12-01

    Full Text Available This paper proposes and evaluates classifiers based on Vocal Tract Length Normalization (VTLN in a text-dependent speaker verification (SV task with short testing utterances. This type of tasks is important in commercial applications and is not easily addressed with methods designed for long utterances such as JFA and i-Vectors. In contrast, VTLN is a speaker compensation scheme that can lead to significant improvements in speech recognition accuracy with just a few seconds of speech samples. A novel scheme to generate new classifiers is employed by incorporating the observation vector sequence compensated with VTLN. The modified sequence of feature vectors and the corresponding warping factors are used to generate classifiers whose scores are combined by a Support Vector Machine (SVM based SV system. The proposed scheme can provide an average reduction in EER equal to 14% when compared with the baseline system based on the likelihood of observation vectors.

  16. BONDING OF MINIATURE PARTS WITH ADHESIVES AND VISION BASED PROCEDURE INSPECTION

    Institute of Scientific and Technical Information of China (English)

    Wang Xiaodong; Jürgen Hesselbach

    2004-01-01

    Bonding with adhesives is an important technique for building up hybrid microsystems.Some adhesives are tested with capillary dispensing system for microassembly,and volume of droplets less than 10 nl with good repeatability can be acquired.1-part UV curing adhesive hardens rapidly and is suitable for bonding of transparent microparts.Light-activated adhesive starts the curing process in an adjustable short period of time after the radiation of visible light,and thus suits bonding of non-transparent microparts.A method is proposed for bonding the guides of a miniature linear motor being developed by collaborate research center 516 (SFB516) in Germany.With the method high assembly accuracy in the vertical direction can be guaranteed.By making small grooves on the stator for containing adhesive,the deterioration of the accuracy due to the thickness of adhesive layer can be avoided.The criteria on deciding the size of the groove are given and analyzed.Vision based inspection method is introduced for automatic assembly of the guides.The dispensing volume and position of dispensed adhesive droplets can be detected for ensuring the bonding quality.

  17. Comparative investigation of hydrogen bonding in silicon based PECVD grown dielectrics for optical waveguides

    Science.gov (United States)

    Ay, F.; Aydinli, A.

    2004-06-01

    Silicon oxide, silicon nitride and silicon oxynitride layers were grown by a PECVD technique. The resulting refractive indices of the layers varied between 1.47 and 1.93. The compositional properties of the layers were analyzed by FTIR and ATR infrared spectroscopy techniques. Comparative investigation of bonding structures for the three different layers was performed. Special attention was given to analyze N-H bond stretching absorption at 3300-3400 cm -1. Quantitative results for hydrogen related bonding concentrations are presented based on IR analysis. An annealing study was performed in order to reduce or eliminate this bonding types. For the annealed samples the N-H bond concentration was strongly reduced as verified by FTIR transmittance and ATR spectroscopic methods. A correlation between the N-H concentration and absorption loss was verified for silicon oxynitride slab waveguides. Moreover, a single mode waveguide with silicon oxynitride core layer was fabricated. Its absorption and insertion loss values were determined by butt-coupling method, resulting in low loss waveguides.

  18. ADSORPTION OF PHENOL IN NON—AQUEOUS SYSTEM BASED ON HYDROGEN—BONDING

    Institute of Scientific and Technical Information of China (English)

    XUMancai; SHIZuoqing; 等

    2000-01-01

    Two hydrogen-bonding adsorbents-macroporous crosslinked poly(P-nitrostyrene)and poly(p-vinylbenzyl amide)-were synthesized,and the adsorption property of phenol from cyclohexane solution onto the adsorbents was studied,The differential adsorption heasts for varied adsorption capacities calculated from the adsorption isotherms according to the Claperyron-Clausius equation lay in the range of hydrogen bond energy (8-50kJ/mol),The adsorption capaccity of o-nitrophenol in cyclohexane was moch less than that of phenol under the same condition.The adsorption capacity of phenol from cyclohexane onto polyacrylonitrile was much less than that onto poly(p-nitrostyrene)or poly(p-vinylbenzyl amide),All these results revealed that adsorption of phenol from cyclohexane by poly(p-nitrostyrene) or poly(p-vinylbenzyl amide)is based on hydrogen-bonding.

  19. Transient liquid phase bonding of titanium-, iron- and nickel-based alloys

    Science.gov (United States)

    Rahman, A. H. M. Esfakur

    The operating temperature of land-based gas turbines and jet engines are ever-increasing to increase the efficiency, decrease the emissions and minimize the cost. Within the engines, complex-shaped parts experience extreme temperature, fatigue and corrosion conditions. Ti-based, Ni-based and Fe-based alloys are commonly used in gas turbines and jet engines depending on the temperatures of different sections. Although those alloys have superior mechanical, high temperature and corrosion properties, severe operating conditions cause fast degradation and failure of the components. Repair of these components could reduce lifecycle costs. Unfortunately, conventional fusion welding is not very attractive, because Ti reacts very easily with oxygen and nitrogen at high temperatures, Ni-based superalloys show heat affected zone (HAZ) cracking, and stainless steels show intergranular corrosion and knife-line attack. On the other hand, transient liquid phase (TLP) bonding method has been considered as preferred joining method for those types of alloys. During the initial phase of the current work commercially pure Ti, Fe and Ni were diffusion bonded using commercially available interlayer materials. Commercially pure Ti (Ti-grade 2) has been diffusion bonded using silver and copper interlayers and without any interlayer. With a silver (Ag) interlayer, different intermetallics (AgTi, AgTi2) appeared in the joint centerline microstructure. While with a Cu interlayer eutectic mixtures and Ti-Cu solid solutions appeared in the joint centerline. The maximum tensile strengths achieved were 160 MPa, 502 MPa, and 382 MPa when Ag, Cu and no interlayers were used, respectively. Commercially pure Fe (cp-Fe) was diffusion bonded using Cu (25 m) and Au-12Ge eutectic interlayer (100 microm). Cu diffused predominantly along austenite grain boundaries in all bonding conditions. Residual interlayers appeared at lower bonding temperature and time, however, voids were observed in the joint

  20. Bond of acrylic teeth to different denture base resins after various surface-conditioning methods.

    Science.gov (United States)

    Lang, Reinhold; Kolbeck, Carola; Bergmann, Rainer; Handel, Gerhard; Rosentritt, Martin

    2012-02-01

    The study examined the bond between different denture base resins and highly cross-linked acrylic denture teeth with different base surface-conditioning methods. One hundred fifty highly cross-linked resin denture teeth (SR-Antaris, No. 11, Ivoclar-Vivadent, FL) were divided into five groups with different surface-conditioning methods of the base surfaces of the teeth (C = control, no surface conditioning, MM = application of methyl methacrylate monomer, SB = sand blasting, SBB = sand blasting + bonding agent, TSS = tribochemical silica coating + silanization). Teeth were bonded to either a cold-cured denture base resin (ProBase Cold, Ivoclar-Vivadent, FL) or heat-cured denture base resins (SR Ivocap Plus, Ivoclar-Vivadent, FL and Lucitone 199, Dentsply, USA). After 24 h of storage in distilled water, compressive load was applied at 90° on the palatal surface of each tooth until fracture. Median failure load ranged between 103 and 257 N for Probase Cold groups, 91 to 261 N for Lucitone 199, and 149 to 320 N for SR Ivocap Plus. For Probase Cold, significant highest failure loads resulted when teeth were treated with SB, SBB, or TSS. For Lucitone 199, significant highest failure loads has been found with MM and TSS treatment. For SR Ivocap Plus, highest failure loads resulted using SBB and TSS. Conditioning of the base surfaces of the teeth prior to denture base processing is highly recommended. Tooth bond is significantly affected by the surface-conditioning method and applied denture base resin. Tribochemical silica coating + silanization method can be recommended for pre-treatment of teeth applying either heat-cured or cold-cured denture base resin.

  1. Demarcation of homogeneous structural domains within a rock mass based on joint orientation and trace length

    Science.gov (United States)

    Song, Shengyuan; Wang, Qing; Chen, Jianping; Cao, Chen; Li, Yanyan; Zhou, Xin

    2015-11-01

    This paper presents a new method for determining the structural domain boundaries within the rock mass. This new method is based on a statistical comparison of data from pairs of sample regions. The stereonet is divided into 100 windows with approximately equal areas. The poles of joints occurring in each corresponding window on the two projection plots of the regions being compared are then merged and arranged in ascending order with respect to their trace lengths. Finally, the Wald-Wolfowitz runs test is used to identify the homogeneity of structural populations by analyzing the joint sequence. Based on a significance level of 0.01, the homogeneity of structural populations collected from four adjacent adits at the Songta dam site is determined using the proposed method. The results show that the boundaries of structural domain change with the sizes of the sampling domains being compared. The initial sampling domains should be selected according to the engineering geological conditions of the studied area. In addition, the clear advantage of the proposed method is that both joint orientation and trace length are considered.

  2. Sensitivity of MEMS microwave power sensor with the length of thermopile based on Fourier equivalent model

    Institute of Scientific and Technical Information of China (English)

    Liu Tong; Liao Xiaoping; Wang Debo

    2011-01-01

    A Fourier equivalent model is introduced to research the thermal transfer behavior of a terminatingtype MEMS microwave power sensor.The fabrication of this MEMS microwave power sensor is compatible with the GaAs MMIC process.Based on the Fourier equivalent model,the relationship between the sensitivity of a MEMS microwave power sensor and the length of thermopile is studied in particular.The power sensor is measured with an input power from 1 to 100 mW at 10 GHz,and the measurement results show that the power sensor has good input match characteristics and high linearity.The sensitivity calculated from a Fourier equivalent model is about 0.12,0.20 and 0.29 mV/mW with the length at 40,70 and 100 μm,respectively,while the sensitivity of the measurement results is about 0.10,0.22 and 0.30 mV/mW,respectively,and the differences are below 0.02 mV/mW.The sensitivity expression based on the Fourier equivalent model is verified by the measurement results.

  3. Evaluation of genetic diversity in jackfruit (Artocarpus heterophyllus Lam.) based on amplified fragment length polymorphism markers.

    Science.gov (United States)

    Shyamalamma, S; Chandra, S B C; Hegde, M; Naryanswamy, P

    2008-07-22

    Artocarpus heterophyllus Lam., commonly called jackfruit, is a medium-sized evergreen tree that bears high yields of the largest known edible fruit. Yet, it has been little explored commercially due to wide variation in fruit quality. The genetic diversity and genetic relatedness of 50 jackfruit accessions were studied using amplified fragment length polymorphism markers. Of 16 primer pairs evaluated, eight were selected for screening of genotypes based on the number and quality of polymorphic fragments produced. These primer combinations produced 5976 bands, 1267 (22%) of which were polymorphic. Among the jackfruit accessions, the similarity coefficient ranged from 0.137 to 0.978; the accessions also shared a large number of monomorphic fragments (78%). Cluster analysis and principal component analysis grouped all jackfruit genotypes into three major clusters. Cluster I included the genotypes grown in a jackfruit region of Karnataka, called Tamaka, with very dry conditions; cluster II contained the genotypes collected from locations having medium to heavy rainfall in Karnataka; cluster III grouped the genotypes in distant locations with different environmental conditions. Strong coincidence of these amplified fragment length polymorphism-based groupings with geographical localities as well as morphological characters was observed. We found moderate genetic diversity in these jackfruit accessions. This information should be useful for tree breeding programs, as part of our effort to popularize jackfruit as a commercial crop.

  4. A QoS-Based Dynamic Queue Length Scheduling Algorithm in Multiantenna Heterogeneous Systems

    Directory of Open Access Journals (Sweden)

    Verikoukis Christos

    2010-01-01

    Full Text Available The use of real-time delay-sensitive applications in wireless systems has significantly grown during the last years. Therefore the designers of wireless systems have faced a challenging issue to guarantee the required Quality of Service (QoS. On the other hand, the recent advances and the extensive use of multiple antennas have already been included in several commercial standards, where the multibeam opportunistic transmission beamforming strategies have been proposed to improve the performance of the wireless systems. A cross-layer-based dynamically tuned queue length scheduler is presented in this paper, for the Downlink of multiuser and multiantenna WLAN systems with heterogeneous traffic requirements. To align with modern wireless systems transmission strategies, an opportunistic scheduling algorithm is employed, while a priority to the different traffic classes is applied. A tradeoff between the maximization of the throughput of the system and the guarantee of the maximum allowed delay is obtained. Therefore, the length of the queue is dynamically adjusted to select the appropriate conditions based on the operator requirements.

  5. Minimum description length criterion based decision tree dynamic pruning method in speech recognition

    Institute of Scientific and Technical Information of China (English)

    XU Xianghua; HE lin

    2006-01-01

    In phonetic decision tree based state tying, decision trees with varying leaf nodes denote models with different complexity. By studying the influence of model complexity on system performance and speaker adaptation, a decision tree dynamic pruning method based on Minimum Description Length (MDL) criterion is presented. In the method, a well-trained,large-sized phonetic decision tree is selected as an initial model set, and model complexity is computed by adding a penalty parameter which alters according to the amount of adaptation data. Largely attributed to the reasonable selection of initial models and the integration of stochastic and aptotic of MDL criterion, the proposed method gains high performance by combining with speaker adaptation.

  6. O-H···S hydrogen bonds conform to the acid-base formalism.

    Science.gov (United States)

    Bhattacharyya, Surjendu; Bhattacherjee, Aditi; Shirhatti, Pranav R; Wategaonkar, Sanjay

    2013-08-29

    Hydrogen bonding interaction between the ROH hydrogen bond donor and sulfur atom as an acceptor has not been as well characterized as the O-H···O interaction. The strength of O-H···O interactions for a given donor has been well documented to scale linearly with the proton affinity (PA) of the H-bond acceptor. In this regard, O-H···O interactions conform to the acid-base formalism. The importance of such correlation is to be able to estimate molecular property of the complex from the known thermodynamic data of its constituents. In this work, we investigate the properties of O-H···S interaction in the complexes of the H-bond donor and sulfur containing acceptors of varying proton affinity. The hydrogen bonded complexes of p-Fluorophenol (FP) with four different sulfur containing acceptors and their oxygen analogues, namely H2O/H2S, MeOH/MeSH, Me2O/Me2S and tetrahydrofuran (THF)/tetrahydrothiophene (THT) were characterized in regard to its S1-S0 excitation spectra and the IR spectra. Two-color resonantly enhanced multiphoton ionization (2c-R2PI), resonant ion-dip infrared (RIDIR) spectroscopy, and IR-UV hole burning spectroscopic techniques were used to probe the hydrogen bonds in the aforementioned complexes. The spectroscopic data along with the ab initio calculations were used to deduce the strength of the O-H···S hydrogen bonding interactions in these system relative to that in the O-H···O interactions. It was found that, despite being dominated by the dispersion interaction, the O-H···S interactions conform to the acid-base formalism as in the case of more conventional O-H···O interactions. The dissociation energies and the red shifts in the O-H stretching frequencies correlated very well with the proton affinity of the acceptors. However, the O-H···S interaction did not follow the same correlation as that in the O-H···O H-bond. The energy decomposition analysis showed that the dissociation energies and the red shifts in the O

  7. Hydrogen-bond-dynamics-based switching of conductivity and magnetism: a phase transition caused by deuterium and electron transfer in a hydrogen-bonded purely organic conductor crystal.

    Science.gov (United States)

    Ueda, Akira; Yamada, Shota; Isono, Takayuki; Kamo, Hiromichi; Nakao, Akiko; Kumai, Reiji; Nakao, Hironori; Murakami, Youichi; Yamamoto, Kaoru; Nishio, Yutaka; Mori, Hatsumi

    2014-08-27

    A hydrogen bond (H-bond) is one of the most fundamental and important noncovalent interactions in chemistry, biology, physics, and all other molecular sciences. Especially, the dynamics of a proton or a hydrogen atom in the H-bond has attracted increasing attention, because it plays a crucial role in (bio)chemical reactions and some physical properties, such as dielectricity and proton conductivity. Here we report unprecedented H-bond-dynamics-based switching of electrical conductivity and magnetism in a H-bonded purely organic conductor crystal, κ-D3(Cat-EDT-TTF)2 (abbreviated as κ-D). This novel crystal κ-D, a deuterated analogue of κ-H3(Cat-EDT-TTF)2 (abbreviated as κ-H), is composed only of a H-bonded molecular unit, in which two crystallographically equivalent catechol-fused ethylenedithiotetrathiafulvalene (Cat-EDT-TTF) skeletons with a +0.5 charge are linked by a symmetric anionic [O···D···O](-1)-type strong H-bond. Although the deuterated and parent hydrogen systems, κ-D and κ-H, are isostructural paramagnetic semiconductors with a dimer-Mott-type electronic structure at room temperature (space group: C2/c), only κ-D undergoes a phase transition at 185 K, to change to a nonmagnetic insulator with a charge-ordered electronic structure (space group: P1). The X-ray crystal structure analysis demonstrates that this dramatic switching of the electronic structure and physical properties originates from deuterium transfer or displacement within the H-bond accompanied by electron transfer between the Cat-EDT-TTF π-systems, proving that the H-bonded deuterium dynamics and the conducting TTF π-electron are cooperatively coupled. Furthermore, the reason why this unique phase transition occurs only in κ-D is qualitatively discussed in terms of the H/D isotope effect on the H-bond geometry and potential energy curve.

  8. Ray tracing based path-length calculations for polarized light tomographic imaging

    Science.gov (United States)

    Manjappa, Rakesh; Kanhirodan, Rajan

    2015-09-01

    A ray tracing based path length calculation is investigated for polarized light transport in a pixel space. Tomographic imaging using polarized light transport is promising for applications in optical projection tomography of small animal imaging and turbid media with low scattering. Polarized light transport through a medium can have complex effects due to interactions such as optical rotation of linearly polarized light, birefringence, di-attenuation and interior refraction. Here we investigate the effects of refraction of polarized light in a non-scattering medium. This step is used to obtain the initial absorption estimate. This estimate can be used as prior in Monte Carlo (MC) program that simulates the transport of polarized light through a scattering medium to assist in faster convergence of the final estimate. The reflectance for p-polarized (parallel) and s-polarized (perpendicular) are different and hence there is a difference in the intensities that reach the detector end. The algorithm computes the length of the ray in each pixel along the refracted path and this is used to build the weight matrix. This weight matrix with corrected ray path length and the resultant intensity reaching the detector for each ray is used in the algebraic reconstruction (ART) method. The proposed method is tested with numerical phantoms for various noise levels. The refraction errors due to regions of different refractive index are discussed, the difference in intensities with polarization is considered. The improvements in reconstruction using the correction so applied is presented. This is achieved by tracking the path of the ray as well as the intensity of the ray as it traverses through the medium.

  9. Infant bone age estimation based on fibular shaft length: model development and clinical validation

    Energy Technology Data Exchange (ETDEWEB)

    Tsai, Andy; Stamoulis, Catherine; Bixby, Sarah D.; Breen, Micheal A.; Connolly, Susan A.; Kleinman, Paul K. [Boston Children' s Hospital, Harvard Medical School, Department of Radiology, Boston, MA (United States)

    2016-03-15

    Bone age in infants (<1 year old) is generally estimated using hand/wrist or knee radiographs, or by counting ossification centers. The accuracy and reproducibility of these techniques are largely unknown. To develop and validate an infant bone age estimation technique using fibular shaft length and compare it to conventional methods. We retrospectively reviewed negative skeletal surveys of 247 term-born low-risk-of-abuse infants (no persistent child protection team concerns) from July 2005 to February 2013, and randomized them into two datasets: (1) model development (n = 123) and (2) model testing (n = 124). Three pediatric radiologists measured all fibular shaft lengths. An ordinary linear regression model was fitted to dataset 1, and the model was evaluated using dataset 2. Readers also estimated infant bone ages in dataset 2 using (1) the hemiskeleton method of Sontag, (2) the hemiskeleton method of Elgenmark, (3) the hand/wrist atlas of Greulich and Pyle, and (4) the knee atlas of Pyle and Hoerr. For validation, we selected lower-extremity radiographs of 114 normal infants with no suspicion of abuse. Readers measured the fibulas and also estimated bone ages using the knee atlas. Bone age estimates from the proposed method were compared to the other methods. The proposed method outperformed all other methods in accuracy and reproducibility. Its accuracy was similar for the testing and validating datasets, with root-mean-square error of 36 days and 37 days; mean absolute error of 28 days and 31 days; and error variability of 22 days and 20 days, respectively. This study provides strong support for an infant bone age estimation technique based on fibular shaft length as a more accurate alternative to conventional methods. (orig.)

  10. Bond slip detection of concrete-encased composite structure using shear wave based active sensing approach

    Science.gov (United States)

    Zeng, Lei; Parvasi, Seyed Mohammad; Kong, Qingzhao; Huo, Linsheng; Lim, Ing; Li, Mo; Song, Gangbing

    2015-12-01

    Concrete-encased composite structure exhibits improved strength, ductility and fire resistance compared to traditional reinforced concrete, by incorporating the advantages of both steel and concrete materials. A major drawback of this type of structure is the bond slip introduced between steel and concrete, which directly reduces the load capacity of the structure. In this paper, an active sensing approach using shear waves to provide monitoring and early warning of the development of bond slip in the concrete-encased composite structure is proposed. A specimen of concrete-encased composite structure was investigated. In this active sensing approach, shear mode smart aggregates (SAs) embedded in the concrete act as actuators and generate desired shear stress waves. Distributed piezoceramic transducers installed in the cavities of steel plates act as sensors and detect the wave response from shear mode SAs. Bond slip acts as a form of stress relief and attenuates the wave propagation energy. Experimental results from the time domain analysis clearly indicate that the amplitudes of received signal by lead zirconate titanate sensors decreased when bond slip occurred. In addition, a wavelet packet-based analysis was developed to compute the received signal energy values, which can be used to determine the initiation and development of bond slip in concrete-encased composite structure. In order to establish the validity of the proposed method, a 3D finite element analysis of the concrete-steel bond model is further performed with the aid of the commercial finite element package, Abaqus, and the numerical results are compared with the results obtained in experimental study.

  11. Prediction model for the diffusion length in silicon-based solar cells

    Institute of Scientific and Technical Information of China (English)

    Cheknane A; Benouaz T

    2009-01-01

    d to predict the diffusion length in mono-crystalline silicon solar cells. Furthermore, the computation of the diffusion length and the comparison with measurement data, using the infrared injection method, are presented and discussed.

  12. Structure-based approach to the prediction of disulfide bonds in proteins.

    Science.gov (United States)

    Salam, Noeris K; Adzhigirey, Matvey; Sherman, Woody; Pearlman, David A

    2014-10-01

    Protein engineering remains an area of growing importance in pharmaceutical and biotechnology research. Stabilization of a folded protein conformation is a frequent goal in projects that deal with affinity optimization, enzyme design, protein construct design, and reducing the size of functional proteins. Indeed, it can be desirable to assess and improve protein stability in order to avoid liabilities such as aggregation, degradation, and immunogenic response that may arise during development. One way to stabilize a protein is through the introduction of disulfide bonds. Here, we describe a method to predict pairs of protein residues that can be mutated to form a disulfide bond. We combine a physics-based approach that incorporates implicit solvent molecular mechanics with a knowledge-based approach. We first assign relative weights to the terms that comprise our scoring function using a genetic algorithm applied to a set of 75 wild-type structures that each contains a disulfide bond. The method is then tested on a separate set of 13 engineered proteins comprising 15 artificial stabilizing disulfides introduced via site-directed mutagenesis. We find that the native disulfide in the wild-type proteins is scored well, on average (within the top 6% of the reasonable pairs of residues that could form a disulfide bond) while 6 out of the 15 artificial stabilizing disulfides scored within the top 13% of ranked predictions. Overall, this suggests that the physics-based approach presented here can be useful for triaging possible pairs of mutations for disulfide bond formation to improve protein stability.

  13. Erosive cola-based drinks affect the bonding to enamel surface: an in vitro study

    Directory of Open Access Journals (Sweden)

    Leslie Caroll CASAS-APAYCO

    2014-10-01

    Full Text Available Objective: This study aimed to assess the impact of in vitro erosion provoked by different cola-based drinks (Coke types, associated or not with toothbrushing, to bonding to enamel. Material and methods: Forty-six bovine enamel specimens were prepared and randomly assigned into seven groups (N=8: C- Control (neither eroded nor abraded, ERO-RC: 3x/1-minute immersion in Regular Coke (RC, ERO-LC: 3x/1-minute immersion in Light Coke (LC, ERO-ZC: 3x/1-minute immersion in Zero Coke (ZC and three other eroded groups, subsequently abraded for 1-minute toothbrushing (EROAB-RC, EROAB-LC and EROAB-ZC, respectively. After challenges, they were stored overnight in artificial saliva for a total of 24 hours and restored with Adper Single Bond 2/Filtek Z350. Buildup coronal surfaces were cut in 1 mm2 -specimens and subjected to a microtensile test. Data were statistically analyzed by two-way ANOVA/Bonferroni tests (α=0.05. Failure modes were assessed by optical microscopy (X40. The Interface of the restorations were observed using Confocal Laser Scanning Microscopy (CLSM. Results: All tested cola-based drinks significantly reduced the bond strength, which was also observed in the analyses of interfaces. Toothbrushing did not have any impact on the bond strength. CLSM showed that except for Zero Coke, all eroded specimens resulted in irregular hybrid layer formation. Conclusions: All cola-based drinks reduced the bond strength. Different patterns of hybrid layers were obtained revealing their impact, except for ZC.

  14. Fourier optics analysis of phase-mask-based path-length-multiplexed optical coherence tomography.

    Science.gov (United States)

    Yin, Biwei; Dwelle, Jordan; Wang, Bingqing; Wang, Tianyi; Feldman, Marc D; Rylander, Henry G; Milner, Thomas E

    2015-11-01

    Optical coherence tomography (OCT) is an imaging technique that constructs a depth-resolved image by measuring the optical path-length difference between broadband light backscattered from a sample and a reference surface. For many OCT sample arm optical configurations, sample illumination and backscattered light detection share a common path. When a phase mask is placed in the sample path, features in the detected signal are observed, which suggests that an analysis of a generic common path OCT imaging system is warranted. In this study, we present a Fourier optics analysis using a Fresnel diffraction approximation of an OCT system with a path-length-multiplexing element (PME) inserted in the sample arm optics. The analysis may be generalized for most phase-mask-based OCT systems. A radial-angle-diverse PME is analyzed in detail, and the point spread function, coherent transfer function, sensitivity of backscattering angular diversity detection, and signal formation in terms of sample spatial frequency are simulated and discussed. The analysis reveals important imaging features and application limitations of OCT imaging systems with a phase mask in the sample path optics.

  15. Characteristic Length of Energy-Containing Structures at the Base of a Coronal Hole

    CERN Document Server

    Abramenko, V I; Dosch, A; Yurchyshyn, V B; Goode, P R; Ahn, K; Cao, W

    2013-01-01

    An essential parameter for models of coronal heating and fast solar wind acceleration that rely on the dissipation of MHD turbulence is the characteristic energy-containing length $\\lambda_{\\bot}$ of the squared velocity and magnetic field fluctuations ($u^2$ and $b^2$) transverse to the mean magnetic field inside a coronal hole (CH) at the base of the corona. The characteristic length scale defines directly the heating rate. We use a time series analysis of solar granulation and magnetic field measurements inside two CHs obtained with the New Solar Telescope (NST) at Big Bear Solar Observatory. A data set for transverse magnetic fields obtained with the Solar Optical Telescope/Spectro-Polarimeter (SOT/SP) aboard {\\it Hinode} spacecraft was utilized to analyze the squared transverse magnetic field fluctuations $b_t^2$. Local correlation tracking (LCT) was applied to derive the squared transverse velocity fluctuations $u^2$. We find that for $u^2$-structures, Batchelor integral scale $\\lambda$ varies in a rang...

  16. Why are Hydrogen Bonds Directional?

    Indian Academy of Sciences (India)

    ABHISHEK SHAHI; ELANGANNAN ARUNAN

    2016-10-01

    The recent IUPAC recommendation on the definition of hydrogen bonding points out that directionality is a defining characteristic of a hydrogen bond and the angle ∠X-H-Y is generally linear or 180◦. It also suggests that the X-H· · ·Y angle be greater than 110◦ for an interaction to be characterized as a hydrogenbond 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 topology for common hydrogen bond donors HF, HCl, HBr, HNC, HCN and HCCH are reported in this work. These calculations lead to an interesting observation that the atomic basins of H atom in all these donor molecules are limited justifying the restriction of hydrogen bond angle. Moreover, similar analysis on some hydrogen bonded complexes confirms that beyond this angle the acceptor atom Y starts interacting with the atomic basin on X. However, conclusions based on bond lengths and angles have to be treated with care and as the IUPAC recommendation points out that independent ‘evidence for bond formation’ in every case is important.

  17. Complementary method to locate atomic coordinates by combined searching method of structure-sensitive indexes based on bond valence method

    Institute of Scientific and Technical Information of China (English)

    宋振; 刘小浪; 何丽珠; 夏志国; 刘泉林

    2015-01-01

    Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes, i.e., global instability index (GII) and bond strain index (BSI), are adopted as a judgment of a search-match program for prediction. The results show that with GII and BSI combined as judgment, the predicted atom positions are very close to real ones. The mechanism and validity of this searching program are also discussed. The GII&BSI distribution contour map reveals that the predicted function is a reflection of exponential feature of bond valence formula. This combined searching method may be integrated with other structure-determination method, and may be helpful in refining and testifying light atom positions.

  18. Velocity distribution of flow with submerged flexible vegetations based on mixing-length approach

    Institute of Scientific and Technical Information of China (English)

    Wen-xin HUAI; Jie HAN; Yu-hong ZENG; Xiang AN; Zhong-dong QIAN

    2009-01-01

    By choosing a PVC slice to simulate flexible vegetation, we carried out ex-periments in an open channel with submerged flexible vegetation. A 3D acoustic Doppler velocimeter (micro ADV) was used to measure local flow velocities and Reynolds stress. The results show that hydraulic characteristics in non-vegetation and vegetation layers are totally different. In a region above the vegetation, Reynolds stress distribution is linear, and the measured velocity profile is a classical logarithmic one. Based on the concept of new-riverbed, the river compression parameter representing the impact of vegetation on river is given, and a new assumption of mixing length expression is made. The formula for time-averaged velocity derived from the expression requires less parameters and simple calculation, and is useful in applications.

  19. Race-Ethnicity, Poverty, Urban Stressors, and Telomere Length in a Detroit Community-based Sample.

    Science.gov (United States)

    Geronimus, Arline T; Pearson, Jay A; Linnenbringer, Erin; Schulz, Amy J; Reyes, Angela G; Epel, Elissa S; Lin, Jue; Blackburn, Elizabeth H

    2015-06-01

    Residents of distressed urban areas suffer early aging-related disease and excess mortality. Using a community-based participatory research approach in a collaboration between social researchers and cellular biologists, we collected a unique data set of 239 black, white, or Mexican adults from a stratified, multistage probability sample of three Detroit neighborhoods. We drew venous blood and measured telomere length (TL), an indicator of stress-mediated biological aging, linking respondents' TL to their community survey responses. We regressed TL on socioeconomic, psychosocial, neighborhood, and behavioral stressors, hypothesizing and finding an interaction between poverty and racial-ethnic group. Poor whites had shorter TL than nonpoor whites; poor and nonpoor blacks had equivalent TL; and poor Mexicans had longer TL than nonpoor Mexicans. Findings suggest unobserved heterogeneity bias is an important threat to the validity of estimates of TL differences by race-ethnicity. They point to health impacts of social identity as contingent, the products of structurally rooted biopsychosocial processes.

  20. Development of dental resin luting agents based on Bis-EMA4: bond strength evaluation

    Directory of Open Access Journals (Sweden)

    2008-02-01

    Full Text Available The aim of this study was to investigate the influence of incorporating Bis-EMA4 monomer into experimental Bis-GMA/TEGDMA-based resin luting agents on the bond strength to dentin. Seven mixtures were prepared with the following ratios (wt% of Bis-GMA/TEGDMA/Bis-EMA4: 50/50/0, 50/30/20, 50/10/40, 50/0/50, 30/10/60, 10/10/80 and 0/0/100. Camphorquinone (0.4 wt%, N,N-dimethyl-p-toluidine (0.8 wt% and hydroquinone (0.2 wt% were dissolved in each mixture, which was loaded with silanated strontium glass fillers to a constant content of 60 wt%. Bond strength was evaluated by microshear testing (n = 10 on bovine dentin. Data were submitted to Analysis of Variance (p<0.05. Modes of failure were classified under magnification (200×. Bond strength means (MPa, respective to each agent, were: 19.4, 19.8, 20.0, 19.1, 16.8, 18.7 and 17.8. No significant differences were detected among groups. Mixed failures were generally predominant for all materials. In conclusion, the addition of Bis-EMA4 presented no significant influence on the bond strength of the experimental resin luting agents to dentin.

  1. ADSORPTION OF CAFFEINE BY HYDROGEN DONATING ADSORBENTS BASED ON HYDROGEN BONDING

    Institute of Scientific and Technical Information of China (English)

    XUMancai; SHIZuoqing; 等

    2000-01-01

    The adsorption isotherms of caffeine from aqueous solution onto three hydrogen donating adsorbents-hydroxypolystyrene,polystryene-azo-pyrogallol,and D72 resin-were measured.The adsorption enthalpies calculated from the isotherms according to the Clausisu-Clapeyron equation were -24-36kJ/mol,-32-37kJ/mol,and -19-24kJ/mol respectively.These values implied that the adsorption processes were based on hydrogen bonding.Furthermore.the mechanism of the adsorption of caffeine onto D72 resin was studied by IR spectra and the small molecular model experiments,and the results showed that the adsorption of caffeine onto hydrogen donating adsorbents was based on hydrogen bonding.

  2. Bayesian Network Based Fault Prognosis via Bond Graph Modeling of High-Speed Railway Traction Device

    Directory of Open Access Journals (Sweden)

    Yunkai Wu

    2015-01-01

    component-level faults accurately for a high-speed railway traction system, a fault prognosis approach via Bayesian network and bond graph modeling techniques is proposed. The inherent structure of a railway traction system is represented by bond graph model, based on which a multilayer Bayesian network is developed for fault propagation analysis and fault prediction. For complete and incomplete data sets, two different parameter learning algorithms such as Bayesian estimation and expectation maximization (EM algorithm are adopted to determine the conditional probability table of the Bayesian network. The proposed prognosis approach using Pearl’s polytree propagation algorithm for joint probability reasoning can predict the failure probabilities of leaf nodes based on the current status of root nodes. Verification results in a high-speed railway traction simulation system can demonstrate the effectiveness of the proposed approach.

  3. Shear Bond Strength of Ceramic Brackets with Different Base Designs: Comparative In-vitro Study

    Science.gov (United States)

    Ansari, Mohd. Younus; Agarwal, Deepak K; Bhattacharya, Preeti; Ansar, Juhi; Bhandari, Ravi

    2016-01-01

    Introduction Knowledge about the Shear Bond Strength (SBS) of ceramic brackets with different base design is essential as it affects bond strength to enamel. Aim The aim of the present study was to evaluate and compare the effect of base designs of different ceramic brackets on SBS, and to determine the fracture site after debonding. Materials and Methods Four groups of ceramic brackets and one group of metal brackets with different base designs were used. Adhesive precoated base of Clarity Advanced (APC Flash-free) (Unitek/3M, Monrovia, California), microcrystalline base of Clarity Advanced (Unitek/3M, Monrovia, California), polymer mesh base of InVu (TP Orthodontics, Inc., La Porte, IN, United States), patented bead ball base of Inspire Ice (Ormco, Glendora, California), and a mechanical mesh base of Gemini Metal bracket (Unitek/3M, Monrovia, California). Ten brackets of each type were bonded to 50 maxillary premolars with Transbond XT (Unitek/3M). Samples were stored in distilled water at room temperature for 24 hours and subsequently tested in shear mode on a universal testing machine (Model 3382; Instron Corp., Canton, Massachusetts, USA) at a cross head speed of 1mm/minute with the help of a chisel. The debonded interface was recorded and analyzed to determine the predominant bond failure site under an optical microscope (Stereomicroscope) at 10X magnification. One way analysis of variance (ANOVA) was used to compare SBS. Tukey’s significant differences tests were used for post-hoc comparisons. The Adhesive Remnant Index (ARI) scores were compared by chi-square test. Results Mean SBS of microcrystalline base (27.26±1.73), was the highest followed by bead ball base (23.45±5.09), adhesive precoated base (20.13±5.20), polymer mesh base (17.54±1.91), and mechanical mesh base (17.50±2.41) the least. Comparing the frequency (%) of ARI Score among the groups, chi-square test showed significantly different ARI scores among the groups (χ2 = 34.07, p<0

  4. Moisture diffusion coefficients determination of furan bonded sands and water based foundry coatings

    DEFF Research Database (Denmark)

    Di Muoio, Giovanni Luca; Tiedje, Niels Skat

    2016-01-01

    Moisture content in furan bonded sand and water based coatings can be one of the main causes for gas related defects in large cast iron parts. Moisture diffusion coefficients for these materials are needed to precisely predict the possible moisture levels in foundry moulds. In this study, we firs...... provide an example on how it is possible to apply this knowledge to estimate moisture variation in a sand mould during production....

  5. Age determination by back length for African savanna elephants: extending age assessment techniques for aerial-based surveys.

    Directory of Open Access Journals (Sweden)

    Morgan J Trimble

    Full Text Available Determining the age of individuals in a population can lead to a better understanding of population dynamics through age structure analysis and estimation of age-specific fecundity and survival rates. Shoulder height has been used to accurately assign age to free-ranging African savanna elephants. However, back length may provide an analog measurable in aerial-based surveys. We assessed the relationship between back length and age for known-age elephants in Amboseli National Park, Kenya, and Addo Elephant National Park, South Africa. We also compared age- and sex-specific back lengths between these populations and compared adult female back lengths across 11 widely dispersed populations in five African countries. Sex-specific Von Bertalanffy growth curves provided a good fit to the back length data of known-age individuals. Based on back length, accurate ages could be assigned relatively precisely for females up to 23 years of age and males up to 17. The female back length curve allowed more precise age assignment to older females than the curve for shoulder height does, probably because of divergence between the respective growth curves. However, this did not appear to be the case for males, but the sample of known-age males was limited to ≤27 years. Age- and sex-specific back lengths were similar in Amboseli National Park and Addo Elephant National Park. Furthermore, while adult female back lengths in the three Zambian populations were generally shorter than in other populations, back lengths in the remaining eight populations did not differ significantly, in support of claims that growth patterns of African savanna elephants are similar over wide geographic regions. Thus, the growth curves presented here should allow researchers to use aerial-based surveys to assign ages to elephants with greater precision than previously possible and, therefore, to estimate population variables.

  6. Chemically-bonded brick production based on burned clay by means of semidry pressing

    Energy Technology Data Exchange (ETDEWEB)

    Voroshilov, Ivan, E-mail: Nixon.06@mail.ru; Endzhievskaya, Irina, E-mail: icaend@mail.ru; Vasilovskaya, Nina, E-mail: icaend@mail.ru [FSAEI HVE Siberian Federal University, 82 Svobodny Prospekt, Krasnoyarsk, 660130 (Russian Federation)

    2016-01-15

    We presented a study on the possibility of using the burnt rocks of the Krasnoyarsk Territory for production of chemically-bonded materials in the form of bricks which are so widely used in multistory housing and private house construction. The radiographic analysis of the composition of burnt rock was conducted and a modifier to adjust the composition uniformity was identified. The mixing moisture content was identified and optimal amount at 13-15% was determined. The method of semidry pressing has been chosen. The process of obtaining moldings has been theoretically proved; the advantages of chemically-bonded wall materials compared to ceramic brick were shown. The production of efficient artificial stone based on material burnt rocks, which is comparable with conventionally effective ceramic materials or effective with cell tile was proved, the density of the burned clay-based cell tile makes up to 1630-1785 kg \\ m{sup 3}, with compressive strength of 13.6-20.0 MPa depending on the compression ratio and cement consumption, frost resistance index is F50, and the thermal conductivity in the masonry is λ = 0,459-0,546 W \\ m {sup *} °C. The clear geometric dimensions of pressed products allow the use of the chemically-bonded brick based on burnt clay as a facing brick.

  7. Isothermal superplastic solid state bonding of 40Cr and Cr12MoV steels based on surface modification

    Institute of Scientific and Technical Information of China (English)

    Zhang Keke; Zhang Zhanling; Liu Shuai; Yue Yun; Ma Ning; Yang Yunlin

    2009-01-01

    Based on the feasibility of isothermal superplastic solid state bonding of 40Cr and Cr12MoV steels, the surfaces of both steels to be bonded were ultra-fined through high frequency hardening, then the superplastic solid state bonding were conducted, the microstructure and fracture surface of bonded joint were observed and analysed, and bonding mechanisms was researched. The experimental results show that with the sample surfaces of 40Cr and Cr12MoV steels after the high frequency hardening, under the prepressing stress of 56.6 MPa, initial strain rate of 1.5×10~(-2) min~(-1) and at the bonding temperature of 800-820℃, the superplastic solid state bonding can be carried out in about 3.5min, and the joint strength is up to that of 40Cr steel base metal and the radial expansion ratio of the joint does not exceed 6%. The superplastic solid state bonding parameter of both steels is within the ranges of the isothermal compressive superplastic deformation of Cr12MoV steel, and the deformation in Cr12MoV steel side near the interfacial zone of joint presents the characteristic of superplasticity. In bonding process, the atoms in two sides of joint interface have diffused each other.

  8. Thermal Shock Resistance of Bauxite-based β-Sialon Bonded Corundum Materials

    Institute of Scientific and Technical Information of China (English)

    LIU Zhanjie; ZHANG Haijun; ZHONG Xiangchong

    2005-01-01

    Thermal shock resistant properties of reaction sintered bauxite-based β-Sialon bonded corundum have been investigated, and the results are compared with those of Al2 O3 based counterpart. It is found they all have very good thermal shock resistance. Their residual strength ratios after one thermal shock cycle at △T =1200℃ and △T = 1350℃ are 61% ~73% and 53% ~65% respectively. Their critical temperature difference (TSR) is 600℃~800℃. TSR parameters are calculated based on thermal expansion, modulus of elasticity,and fracture toughness determined. The reasons for improving TSR of these composite materials are discussed.

  9. Flexibility of short DNA helices with finite-length effect: From base pairs to tens of base pairs

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Yuan-Yan; Bao, Lei; Zhang, Xi; Tan, Zhi-Jie, E-mail: zjtan@whu.edu.cn [Department of Physics and Key Laboratory of Artificial Micro and Nano-structures of Ministry of Education, School of Physics and Technology, Wuhan University, Wuhan 430072 (China)

    2015-03-28

    Flexibility of short DNA helices is important for the biological functions such as nucleosome formation and DNA-protein recognition. Recent experiments suggest that short DNAs of tens of base pairs (bps) may have apparently higher flexibility than those of kilo bps, while there is still the debate on such high flexibility. In the present work, we have studied the flexibility of short DNAs with finite-length of 5–50 bps by the all-atomistic molecular dynamics simulations and Monte Carlo simulations with the worm-like chain model. Our microscopic analyses reveal that short DNAs have apparently high flexibility which is attributed to the significantly strong bending and stretching flexibilities of ∼6 bps at each helix end. Correspondingly, the apparent persistence length l{sub p} of short DNAs increases gradually from ∼29 nm to ∼45 nm as DNA length increases from 10 to 50 bps, in accordance with the available experimental data. Our further analyses show that the short DNAs with excluding ∼6 bps at each helix end have the similar flexibility with those of kilo bps and can be described by the worm-like chain model with l{sub p} ∼ 50 nm.

  10. Flexibility of short DNA helices with finite-length effect: from base pairs to tens of base pairs

    CERN Document Server

    Wu, Yuan-Yan; Zhang, Xi; Tan, Zhi-Jie

    2015-01-01

    Flexibility of short DNA helices is important for the biological functions such as nucleosome formation and DNA-protein recognition. Recent experiments suggest that short DNAs of tens of base pairs (bps) may have apparently higher flexibility than those of kilo bps, while there is still the debate on such high flexibility. In the present work, we have studied the flexibility of short DNAs with finite-length of 5 to 50 bps by the all-atomistic molecular dynamics simulations and Monte Carlo simulations with the worm-like chain model. Our microscopic analyses reveal that short DNAs have apparently high flexibility which is attributed to the significantly strong bending and stretching flexibilities of ~6 bps at each helix end. Correspondingly, the apparent persistence length lp of short DNAs increases gradually from ~29nm to ~45nm as DNA length increases from 10 to 50 bps, in accordance with the available experimental data. Our further analyses show that the short DNAs with excluding ~6 bps at each helix end have...

  11. Chemical Reasoning Based on an Invariance Property: Bond and Lone Pair Pictures in Quantum Structural Formulas

    Directory of Open Access Journals (Sweden)

    Joseph Alia

    2010-07-01

    Full Text Available Chemists use one set of orbitals when comparing to a structural formula, hybridized AOs or NBOs for example, and another for reasoning in terms of frontier orbitals, MOs usually. Chemical arguments can frequently be made in terms of energy and/or electron density without the consideration of orbitals at all. All orbital representations, orthogonal or not, within a given function space are related by linear transformation. Chemical arguments based on orbitals are really energy or electron density arguments; orbitals are linked to these observables through the use of operators. The Valency Interaction Formula, VIF, offers a system of chemical reasoning based on the invariance of observables from one orbital representation to another. VIF pictures have been defined as one-electron density and Hamiltonian operators. These pictures are classified in a chemically meaningful way by use of linear transformations applied to them in the form of two pictorial rules and the invariance of the number of doubly, singly, and unoccupied orbitals or bonding, nonbonding, and antibonding orbitals under these transformations. The compatibility of the VIF method with the bond pair – lone pair language of Lewis is demonstrated. Different electron lone pair representations are related by the pictorial rules and have stability understood in terms of Walsh’s rules. Symmetries of conjugated ring systems are related to their electronic state by simple mathematical formulas. Description of lone pairs in conjugated systems is based on the strength and sign of orbital interactions around the ring. Simple models for bonding in copper clusters are tested, and the bonding of O2 to Fe(II in hemoglobin is described. Arguments made are supported by HF, B3LYP, and MP2 computations.

  12. Doping and bond length contributions to Mn K-edge shift in La1-SrMnO3 (=0-0.7) and their correlation with electrical transport properties

    Indian Academy of Sciences (India)

    S K Pandey; R Bindu; Ashwini Kumar; S Khalid; A V Pimpale

    2008-02-01

    The room temperature experimental Mn K-edge X-ray absorption spectra of La1-SrMnO3 ( = 0-0.7) are compared with the band structure calculations using spin polarized density functional theory. It is explicitly shown that the observed shift in the energy of Mn K-edge on substitution of divalent Sr on trivalent La sites 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, when Sr is doped into LaMnO3. Such separation is helpful to find the localization behaviour of charge carriers and to understand the observed transport properties of these compounds.

  13. Optimum dose of 2-hydroxyethyl methacrylate based bonding material on pulp cells toxicity

    Directory of Open Access Journals (Sweden)

    Widya Saraswati

    2010-06-01

    Full Text Available Background: 2-hydroxyethyl methacrylate (HEMA, one type of resins commonly used as bonding base material, is commonly used due to its advantageous chemical characteristics. Several preliminary studies indicated that resin is a material capable to induce damage in dentin-pulp complex. It is necessary to perform further investigation related with its biological safety for hard and soft tissues in oral cavity. Purpose: The author performed an in vitro test to find optimum dose of HEMA resin monomer that may induce toxicity in pulp fibroblast cells. Method: The method of this study was experimental laboratory with post test control group design. Primary cell culture was made from dental pulp fibroblast cells, and was given with HEMA resin bonding material in various concentrations (5 µg/ml–2560 µg/ml, and then subjected to toxicity test (MTT assay. Result: HEMA optimum concentration was 320 µg/ml to induce cytotoxicity in pulp fibroblast cells. Conclusion: The used of HEMA - base bonding material with the concentration of 200 µg/ml may induced pulp fibroblas cell toxicity.Latar belakang: Keberhasilan suatu bahan bonding secara klinis tergantung pada kandungan fisik, kimia dan keamanan secara biologis. HEMA (2-hydroxyethyl methacrylate adalah bahan resin yang paling banyak digunakan karena memiliki sifat fisik-kimia yang baik. Beberapa penelitian pendahuluan menyebutkan bahwa resin merupakan bahan yang mampu menyebabkan gangguan pada kompleks dentin pulpa sehingga perlu dilakukan penelitian lebih lanjut menyangkut segi keamanan secara biologis bagi jaringan keras dan jaringan lunak di rongga mulut. Tujuan: Penelitian ini akan menguji secara in vitro (pada kultur sel fibroblas pulpa gigi untuk mengetahui dosis optimal monomer resin HEMA yang dapat menyebabkan toksisitas pada sel fibroblas pulpa. Metode: Metode penelitian ini adalah eksperimental laboratoris dengan rancangan penelitian post test control group design. Kultur sel primer dibuat dari

  14. A Statistics-Based Cracking Criterion of Resin-Bonded Silica Sand for Casting Process Simulation

    Science.gov (United States)

    Wang, Huimin; Lu, Yan; Ripplinger, Keith; Detwiler, Duane; Luo, Alan A.

    2017-02-01

    Cracking of sand molds/cores can result in many casting defects such as veining. A robust cracking criterion is needed in casting process simulation for predicting/controlling such defects. A cracking probability map, relating to fracture stress and effective volume, was proposed for resin-bonded silica sand based on Weibull statistics. Three-point bending test results of sand samples were used to generate the cracking map and set up a safety line for cracking criterion. Tensile test results confirmed the accuracy of the safety line for cracking prediction. A laboratory casting experiment was designed and carried out to predict cracking of a cup mold during aluminum casting. The stress-strain behavior and the effective volume of the cup molds were calculated using a finite element analysis code ProCAST®. Furthermore, an energy dispersive spectroscopy fractographic examination of the sand samples confirmed the binder cracking in resin-bonded silica sand.

  15. Micro thermal shear stress sensor based on vacuum anodic bonding and bulk-micromachining

    Institute of Scientific and Technical Information of China (English)

    Yi Liang; Ou Yi; Shi Sha-Li; Ma Jin; Chen Da-Peng; Ye Tian-Chun

    2008-01-01

    This paper describes a micro thermal shear stress sensor with a cavity underneath, based on vacuum anodic bonding and bulk micromachined technology. A Ti/Pt alloy strip, 2μmx100μm, is deposited on the top of a thin silicon nitride diaphragm and functioned as the thermal sensor element. By using vacuum anodic bonding and bulk-si anisotropic wet etching process instead of the sacrificial-layer technique, a cavity, functioned as the adiabatic vacuum chamber, 200μm×200μm×400μm, is placed between the silicon nitride diaphragm and glass (Corning 7740). This method totally avoid adhesion problem which is a major issue of the sacrificial-layer technique.

  16. LOBSTER: A tool to extract chemical bonding from plane-wave based DFT.

    Science.gov (United States)

    Maintz, Stefan; Deringer, Volker L; Tchougréeff, Andrei L; Dronskowski, Richard

    2016-04-30

    The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) enables chemical-bonding analysis based on periodic plane-wave (PAW) density-functional theory (DFT) output and is applicable to a wide range of first-principles simulations in solid-state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this very journal [J. Comput. Chem. 2013, 34, 2557] and offers improved functionality. It calculates, among others, atom-projected densities of states (pDOS), projected crystal orbital Hamilton population (pCOHP) curves, and the recently introduced bond-weighted distribution function (BWDF). The software is offered free-of-charge for non-commercial research. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

  17. Analysis of the age of Panax ginseng based on telomere length and telomerase activity.

    Science.gov (United States)

    Liang, Jiabei; Jiang, Chao; Peng, Huasheng; Shi, Qinghua; Guo, Xiang; Yuan, Yuan; Huang, Luqi

    2015-01-23

    Ginseng, which is the root of Panax ginseng (Araliaceae), has been used in Oriental medicine as a stimulant and dietary supplement for more than 7,000 years. Older ginseng plants are substantially more medically potent, but ginseng age can be simulated using unscrupulous cultivation practices. Telomeres progressively shorten with each cell division until they reach a critical length, at which point cells enter replicative senescence. However, in some cells, telomerase maintains telomere length. In this study, to determine whether telomere length reflects ginseng age and which tissue is best for such an analysis, we examined telomerase activity in the main roots, leaves, stems, secondary roots and seeds of ginseng plants of known age. Telomere length in the main root (approximately 1 cm below the rhizome) was found to be the best indicator of age. Telomeric terminal restriction fragment (TRF) lengths, which are indicators of telomere length, were determined for the main roots of plants of different ages through Southern hybridization analysis. Telomere length was shown to be positively correlated with plant age, and a simple mathematical model was formulated to describe the relationship between telomere length and age for P. ginseng.

  18. Al-based magnetic composites produced by accumulative roll bonding (ARB)

    Energy Technology Data Exchange (ETDEWEB)

    Daneshvar, F.; Reihanian, M., E-mail: reihanian@scu.ac.ir; Gheisari, Kh.

    2016-04-15

    Graphical abstract: - Highlights: • Al-based magnetic composites are produced by accumulative roll bonding (ARB). • Ni and Fe{sub 3}O{sub 4} are used as the reinforcing and magnetizing materials in the Al. • The tensile strength of Al/Ni composites is higher than that of Al/Ni/Fe{sub 3}O{sub 4}. • Saturation magnetization increases linearly with increasing the Ni fraction. • Electrical resistivity increases with increasing the number of ARB cycle. - Abstract: Accumulative roll bonding (ARB) was used to fabricate Al/Ni (with two initial Ni thicknesses) and Al/Ni/Fe{sub 3}O{sub 4} composites. During ARB, Ni layers necked and fractured owing to the difference in flow properties of Al and Ni. In addition, large and elongated clusters of Fe{sub 3}O{sub 4} particles were broken into smaller ones and distributed gradually in Al matrix. After the fourth and sixth cycle, weak bonding and several pores were observed at particle/matrix interface while the bonding quality increased after the eighth cycle. Results show that after eight cycles, an Al-based composite with a satisfactorily magnetic behavior was produced. The Al/Ni (0.5) composite exhibited the highest tensile strength (182 MPa) with the highest value of saturation magnetization (13.47 emu/g). The relative permeability decreased with increasing frequency for a given number of ARB cycles. The Fe{sub 3}O{sub 4} particles caused the saturation magnetization to decrease and the critical frequency to increase due to the eddy current effects.

  19. Hydrogen-bonded proton transfer in the protonated guanine-cytosine (GC+H)+ base pair.

    Science.gov (United States)

    Lin, Yuexia; Wang, Hongyan; Gao, Simin; Schaefer, Henry F

    2011-10-13

    The single proton transfer at the different sites of the Watson-Crick (WC) guanine-cytosine (GC) DNA base pair are studied here using density functional methods. The conventional protonated structures, transition state (TS) and proton-transferred product (PT) structures of every relevant species are optimized. Each transition state and proton-transferred product structure has been compared with the corresponding conventional protonated structure to demonstrate the process of proton transfer and the change of geometrical structures. The relative energies of the protonated tautomers and the proton-transfer energy profiles in gas and solvent are analyzed. The proton-transferred product structure G(+H(+))-H(+)C(N3)(-H(+))(PT) has the lowest relative energy for which only two hydrogen bonds exist. Almost all 14 isomers of the protonated GC base pair involve hydrogen-bonded proton transfer following the three pathways, with the exception of structure G-H(+)C(O2). When the positive charge is primarily "located" on the guanine moiety (H(+)G-C, G-H(+)C(C4), and G-H(+)C(C6)), the H(1) proton transfers from the N(1) site of guanine to the N(3) site of cytosine. The structures G-H(+)C(C5) and G-H(+)C(C4) involve H(4a) proton transfer from the N(4) of cytosine to the O(6) site of guanine. H(2a) proton transfer from the N(2) site of guanine to the O(2) site of cytosine is found only for the structure G-H(+)C(C4). The structures to which a proton is added on the six-centered sites adjoining the hydrogen bonds are more prone to proton transfer in the gas phase, whereas a proton added on the minor groove and the sites adjoining the hydrogen bonds is favorable to the proton transfer in energy in the aqueous phase.

  20. Bonding of a mica-based castable ceramic material with a tri-n-butylborane-initiated adhesive resin.

    Science.gov (United States)

    Morikawa, T; Matsumura, H; Atsuta, M

    1996-07-01

    Adhesive bonding of a mica-based castable ceramic material (Olympus Castable Ceramics, OCC) was evaluated in vitro with the use of a silane primer in conjunction with an adhesive luting material. The primer contained a silane coupler and 4-methacryloxyethyl trimellitate anhydride (4-META), while the methyl methacrylate (MMA)-based luting agent was initiated with a tri-n-butylborane derivative (TBB) and contained 4-META (4-META/MMA-TBB resin). Ceramic specimens were sanded with No. 600 silicon carbide paper followed by blasting with alumina and/or etching with ammonium bifluoride. The specimens were bonded with various combinations and shear bond strengths were determined. Both priming and alumina blasting enhanced the bond between 4-META resin and OCC. Although etching with ammonium bifluoride roughened the ceramic surface, this procedure did not improve the bond strength. Electron probe microanalysis of the ceramic surface revealed a decrease in silicon and aluminium elements after etching with ammonium bifluoride.

  1. An efficient algorithm for computing fixed length attractors based on bounded model checking in synchronous Boolean networks with biochemical applications.

    Science.gov (United States)

    Li, X Y; Yang, G W; Zheng, D S; Guo, W S; Hung, W N N

    2015-01-01

    Genetic regulatory networks are the key to understanding biochemical systems. One condition of the genetic regulatory network under different living environments can be modeled as a synchronous Boolean network. The attractors of these Boolean networks will help biologists to identify determinant and stable factors. Existing methods identify attractors based on a random initial state or the entire state simultaneously. They cannot identify the fixed length attractors directly. The complexity of including time increases exponentially with respect to the attractor number and length of attractors. This study used the bounded model checking to quickly locate fixed length attractors. Based on the SAT solver, we propose a new algorithm for efficiently computing the fixed length attractors, which is more suitable for large Boolean networks and numerous attractors' networks. After comparison using the tool BooleNet, empirical experiments involving biochemical systems demonstrated the feasibility and efficiency of our approach.

  2. An erbium-based bifuctional heterogeneous catalyst: a cooperative route towards C-C bond formation.

    Science.gov (United States)

    Oliverio, Manuela; Costanzo, Paola; Macario, Anastasia; De Luca, Giuseppina; Nardi, Monica; Procopio, Antonio

    2014-07-15

    Heterogeneous bifuctional catalysts are multifunctional synthetic catalysts enabling efficient organic transformations by exploiting two opposite functionalities without mutual destruction. In this paper we report the first Er(III)-based metallorganic heterogeneous catalyst, synthesized by post-calcination MW-assisted grafting and modification of the natural aminoacid L-cysteine. The natural acid-base distance between sites was maintained to assure the cooperation. The applicability of this new bifunctional heterogeneous catalyst to C-C bond formation and the supposed mechanisms of action are discussed as well.

  3. An Erbium-Based Bifuctional Heterogeneous Catalyst: A Cooperative Route Towards C-C Bond Formation

    Directory of Open Access Journals (Sweden)

    Manuela Oliverio

    2014-07-01

    Full Text Available Heterogeneous bifuctional catalysts are multifunctional synthetic catalysts enabling efficient organic transformations by exploiting two opposite functionalities without mutual destruction. In this paper we report the first Er(III-based metallorganic heterogeneous catalyst, synthesized by post-calcination MW-assisted grafting and modification of the natural aminoacid L-cysteine. The natural acid–base distance between sites was maintained to assure the cooperation. The applicability of this new bifunctional heterogeneous catalyst to C-C bond formation and the supposed mechanisms of action are discussed as well.

  4. Burn Rate Studies on AN-Based Propellants: Effect of N-N Bonded Binders.

    Directory of Open Access Journals (Sweden)

    C. Oommen

    1996-12-01

    Full Text Available New epoxy resins having N-N bonds in their structures have been employed as binders for ammonium nitrate (AN-based propellants. The resins have been characterized by various analytical techniques. The effect of the new binders on the burn rates of AN-based compositions including the metallized systems has been examined. The overall enhancement in the burn rate, as compared to that observed with conventional binders, has been explained in terms of the combustion reactivity of the N-N bondwiththe oxidizing speciesproduced duringcombustion. Furtherincreasein burn rate canbe achieved by inclusion of magnesium metal or ammonium perchlorate into these compositions.

  5. Prediction Method of El Nino Southern Oscillation: ENSO by Means of Wavelet Based Data Compression with Appropriate Support Length of Base Function

    Directory of Open Access Journals (Sweden)

    Kohei Arai

    2013-08-01

    Full Text Available Method for El Nino/Southern Oscillation: ENSO by means of wavelet based data compression with appropriate support length of base function is proposed. Through the experiments with observed southern oscillation index, the proposed method is validated. Also a method for determination of appropriate support length is proposed and is validated.

  6. A novel handwritten character recognition system using gradient based features and run length count

    Indian Academy of Sciences (India)

    G Raju; Bindu S Moni; Madhu S Nair

    2014-12-01

    In this paper, we propose a novel hand written character recognition systemusing a combination of gradient-based features and run length count (GBF–RLC). The performance of the proposed method has been tested on Malayalam script, a South Indian language. The gradient of image is the intensity at each point, giving the direction of the largest possible increase from light to dark and the rate of change in that direction. RLC is the count of contiguous group of 1’s encountered in a left to right/top to bottom scan of a character image or block of an image. Classification was carried out with a Simplified Quadratic Classifier (SQDF) and Multi Layer Perceptron (MLP). A database containing 19,800 isolated handwritten characters pertaining to 44 classes was used for the study. The feature vector is augmented by including aspect ratio, position of centroid and ratio of pixels on the vertical halves of a character image. The recognition accuracy of 99.78% was achieved with minimum computational and storage requirement.

  7. Imidiazolium based ionic liquids: effects of different anions and alkyl chains lengths on the barley seedlings.

    Science.gov (United States)

    Cvjetko Bubalo, Marina; Hanousek, Karla; Radošević, Kristina; Gaurina Srček, Višnja; Jakovljević, Tamara; Radojčić Redovniković, Ivana

    2014-03-01

    We studied the effects of five imidiazolium based ionic liquids with different anions and length of alkyl chains linked to imidazolium ring on the early development of barley (Hordeum vulgare). The inhibitory effect depends on the ionic liquids concentration and chemical structure, whereby the most toxic one was [C10mim][Br], followed by [C7mim][Br], [C4mim][Br], [C4mim][CH3CO2] and [C4mim][BF4]. Both anion and cation structures affected the toxicity of ionic liquid indicating that selection of more biocompatible anions such as [CH3CO2] does not necessarily indicate lower toxicity. Alternation in the extent of oxidative stress and antioxidant enzymes activities were found in barley plants due to ionic liquid treatments. When seedlings were exposed to higher concentrations of ionic liquids, antioxidant system could not effectively remove reactive oxidative species, leading to lipid peroxidation and damage of the photosynthetic system. However, overall data indicated that the performance of barley seedling was improved when all measured enzymes involved in scavenging of reactive oxygen species (ROS) were increased with special emphasis on GPX activities. Since there are no studies about ionic liquid (IL) toxicity in plants, that simultaneously evaluates the antioxidative enzyme system in response to different ILs, this work is valuable for gaining knowledge about the protection mechanism of plants from oxidative stress caused by IL exposure.

  8. Race/Ethnicity, Poverty, Urban Stressors and Telomere Length in a Detroit Community-Based Sample

    Science.gov (United States)

    Geronimus, Arline T.; Pearson, Jay A.; Linnenbringer, Erin; Schulz, Amy J.; Reyes, Angela G.; Epel, Elissa S.; Lin, Jue; Blackburn, Elizabeth H.

    2015-01-01

    Residents of distressed urban areas suffer early aging-related disease and excess mortality. Using a community-based participatory research approach in a collaboration between social researchers and cellular biologists, we collected a unique data set of 239 black, white, or Mexican adults from a stratified, multi-stage probability sample of three Detroit neighborhoods. We drew venous blood and measured Telomere Length (TL), an indicator of stress-mediated biological aging, linking respondents’ TL to their community survey responses. We regressed TL on socioeconomic, psychosocial, neighborhood, and behavioral stressors, hypothesizing and finding an interaction between poverty and racial/ethnic group. Poor whites had shorter TL than nonpoor whites; poor and nonpoor blacks had equivalent TL; poor Mexicans had longer TL than nonpoor Mexicans. Findings suggest unobserved heterogeneity bias is an important threat to the validity of estimates of TL differences by race/ethnicity. They point to health impacts of social identity as contingent, the products of structurally-rooted biopsychosocial processes. PMID:25930147

  9. The role of hydrogen bonds in the melting points of sulfonate-based protic organic salts

    DEFF Research Database (Denmark)

    Luo, Jiangshui

    2016-01-01

    there is evidence of bond formation [6]. Hydrogen bonds in the solid state fall into the classification of strong, moderate, and weak hydrogen bonds [7]. In molecular systems like H2O (vs. H2S) or NH3 (vs. PH3), strong hydrogen bonds lead to higher melting points. However, in organic salts, the situation may...

  10. Low Density Wood-Based Particleboards Bonded with Foamable Sour Cassava Starch: Preliminary Studies

    Directory of Open Access Journals (Sweden)

    Sandra Monteiro

    2016-10-01

    Full Text Available This work investigates the feasibility of producing low density particleboards using an adhesive system based on sour cassava starch, taking advantage of its adhesive and self-expansion properties. Relevant properties of the produced particleboards were evaluated according to European Standards including: density, internal bond, moisture content and thickness swelling. Low density particleboards were produced with densities between 207 kg/m3 and 407 kg/m3. The best performance corresponded to particleboard with a density of 318 kg/m3, an internal bond strength of 0.67 N/mm2, and a thickness swelling of 8.7%. These values meet the standard requirements of general purpose lightweight boards for use in dry conditions. Heat post-treatment (24 h at 80 °C led to lower internal bond strength, due to retrogradation (recrystallization of amylose and amylopectin chains upon cooling causing higher rigidity of the starch binder. However, it showed to have a significant effect on decreasing the thickness swelling.

  11. Performance improvement of wire-bonded mesh screen flat heat pipe using water-based nanofluid

    Science.gov (United States)

    Wang, Ping-Yang; Chen, Yan-Jun; Liu, Zhen-Hua

    2016-12-01

    An experimental study was conducted to investigate the thermal performances of a new type of wire-bonded mesh screen flat heat pipe using water and nanofluid as working fluid to find better structure and the working fluid based on the present flat heat pipes. The influences of the kind of working fluid, mass concentration of nanofluid and operating pressure on the thermal performance of the heat pipe were investigated under the three steady operating pressures. It is found from the results that the thermal performance of wire-bonded mesh screen heat pipe are superior to that of wire-bonded flat heat pipe either using water or using nanofluid as working fluid; the thermal resistance of the former reduces distinctly and the maximum power increases obviously. Moreover, using nanofluid can significantly enhance the thermal performance of this heat pipe; enhanced ratios of the both heat transfer coefficient and maximum heat flux gradually increase with increasing the nanoparticle mass concentration in the nanofluid at the same operating pressure, peaking at the 1.0 wt%. Then, they will gradually reduce with further increase of mass concentration of nanofluid.

  12. A novel sacrificial-layer process based on anodic bonding and its application in an accelerometer

    Directory of Open Access Journals (Sweden)

    Lingyun Wang

    2015-04-01

    Full Text Available It is found in our experiments that the depletion layer of anodic bonding is etched faster than the bulk glass (Pyrex 7740 in hydrofluoric acid (HF. Based on this interesting phenomenon, a novel process of a sacrificial layer is proposed in this paper. In order to deeply understand and investigate the rules concerning the influence of bonding parameters on this effect, firstly the width of the depletion layer under different bonding voltages and temperatures and the selection ratio of etching are revealed. To validate the feasibility of the method, a micro-machined accelerometer is designed and fabricated. The test results of resonant frequency and sensitivity of the fabricated accelerometer are 3254.5 Hz and 829.85–844.93 mV/g, respectively. This was further evidence that the depletion layer could be used as a sacrificial layer and the removable structure could be successfully released by fast etching this layer. The important feature of this method is that only one mask is needed in the whole process and therefore it could greatly simplify the fabrication process of the device.

  13. Preparation of Al- AlN Bonded Corundum Based Refractories by in-situ Reaction

    Institute of Scientific and Technical Information of China (English)

    ZHU Boquan; FANG Binxiang; ZHANG Wenjie

    2008-01-01

    The Al-AlN bonded corundum based refractories was synthesized with the starting materials of fused alu-mina and metallic aluminium in nitrogen atmosphere through in-situ reaction. The study indicated that with the addition of 14% metallic aluminium (13% of Al powder and 1% of Al fiber) , the material nitridized at 1 100 ℃ for 3 h has excellent physical properties. It is found that a massive quantity of AlN in the forms of both whiskers" and hexagon pellet particles is formed, and a large quantity of Al remained in the matrix. This multiple bonding system resulted in the excellent me-chanical properties of the material. It is also found that the hydration tendency of the prepared material is inhib-ited, and the material exhibited excellent thermal shock resistance. The nature of protective oxidation of the bonding system is characterized. Thus, this material may become a new candidate of carbon-free sliding plate material for continuous casting.

  14. A chiroptical switch based on supramolecular chirality transfer through alkyl chain entanglement and dynamic covalent bonding.

    Science.gov (United States)

    Lv, Kai; Qin, Long; Wang, Xiufeng; Zhang, Li; Liu, Minghua

    2013-12-14

    Chirality transfer is an interesting phenomenon in Nature, which represents an important step to understand the evolution of chiral bias and the amplification of the chirality. In this paper, we report the chirality transfer via the entanglement of the alkyl chains between chiral gelator molecules and achiral amphiphilic Schiff base. We have found that although an achiral Schiff base amphiphile could not form organogels in any kind of organic solvents, it formed co-organogels when mixed with a chiral gelator molecule. Interestingly, the chirality of the gelator molecules was transferred to the Schiff base chromophore in the mixed co-gels and there was a maximum mixing ratio for the chirality transfer. Furthermore, the supramolecular chirality was also produced based on a dynamic covalent chemistry of an imine formed by the reaction between an aldehyde and an amine. Such a covalent bond of imine was formed reversibly depending on the pH variation. When the covalent bond was formed the chirality transfer occurred, when it was destroyed, the transfer stopped. Thus, a supramolecular chiroptical switch is obtained based on supramolecular chirality transfer and dynamic covalent chemistry.

  15. 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...

  16. Advanced thermal barrier system bond coatings for use on Ni, Co-, and Fe-base alloy substrates

    Science.gov (United States)

    Stecura, S.

    1985-01-01

    New and improved Ni-, Co-, and Fe-base bond coatings have been identified for the ZrO2-Y2O3 thermal barrier coatings to be used on NI-, Co-, and Fe-base alloy substrates. These bond coatings were evaluated in a cyclic furnace between 1120 and 1175 C. It was found that MCrAlYb (where M = Ni, Co, or Fe) bond coating thermal barrier systems. The longest life was obtained with the FeCrAlYb thermal barrier system followed by NiCrAlYb and CoCrAlYb thermal barrier systems in that order.

  17. Investigation of some Schiff base compounds containing disulfide bond as HCl corrosion inhibitors for mild steel

    Energy Technology Data Exchange (ETDEWEB)

    Behpour, M., E-mail: m.behpour@kashanu.ac.i [Department of Chemistry, Faculty of Science, University of Kashan, Kashan (Iran, Islamic Republic of); Ghoreishi, S.M.; Mohammadi, N. [Department of Chemistry, Faculty of Science, University of Kashan, Kashan (Iran, Islamic Republic of); Soltani, N. [Payame Noor University (PNU), Shahin Shahr Branch, Isfahan (Iran, Islamic Republic of); Salavati-Niasari, M. [Department of Chemistry, Faculty of Science, University of Kashan, Kashan (Iran, Islamic Republic of)

    2010-12-15

    Research highlights: {yields} All studied Schiff bases are effective inhibitors for mild steel in 2.0 M HCl. {yields} The inhibition is accomplished by adsorption of molecules on the steel surface. {yields} Examined Schiff bases behave as mixed type inhibitor. {yields} Feed back bonds form between the Schiff bases and steel surface. {yields} Quantum chemical calculations were applied to explain the experimental results. - Abstract: The inhibition performance of three Schiff bases containing disulfide bond as corrosion inhibitors for mild steel in 2.0 M HCl has been investigated by weight loss measurements, potentiodynamic polarization measurements and electrochemical impedance spectroscopy (EIS). Potentiodynamic polarization study showed that all the inhibitors are mixed type. The adsorption of inhibitors on mild steel surface was found to follow Langmuir adsorption isotherm and the adsorption isotherm parameters (K{sub ads}, {Delta}G{sub ads}) were determined. Quantum chemical calculations were further applied to reveal the adsorption structure and explain the experimental results. Some samples of mild steel were examined by SEM.

  18. Joining of SiC Fiber-Bonded Ceramics using Silver, Copper, Nickel, Palladium, and Silicon-Based Alloy Interlayers

    Energy Technology Data Exchange (ETDEWEB)

    Asthana, Rajiv [University of Wisconsin-Stout, Menomonie; Singh, Mrityunjay [NASA-Glenn Research Center, Cleveland; Lin, Hua-Tay [ORNL; Matsunaga, Kenji [Ube Industries, Ltd.; Ishikawa, Toshihiro [Ube Industries, Ltd.

    2013-01-01

    SiC fiber-bonded ceramics, SA-Tyrannohex, (SA-THX) with perpendicular and parallel fiber orientations were brazed using Ag-, Ni- and Pd-base brazes, and four Si X (X: Ti, Cr, Y, Ta) eutectics. Outcomes were variable, ranging from bonded joints through partially bonded to un-bonded joints. Prominent Ti- and Si-rich interfaces developed with Cusil-ABA, Ticusil, and Copper-ABA and Ni- and Si-rich layers with MBF-20. Stress rupture tests at 650 and 750 C on Cusil-ABA-bonded joints revealed a temperature-dependent behavior for the perpendicular joints but not for the parallel joints with failure occurring at brazed interface. Higher-use temperatures can be targeted with eutectic Si Ti and Si Cr alloys.

  19. Taylor-plasticity-based analysis of length scale effects in void growth

    KAUST Repository

    Liu, Junxian

    2014-09-25

    We have studied the void growth problem by employing the Taylor-based strain gradient plasticity theories, from which we have chosen the following three, namely, the mechanism-based strain gradient (MSG) plasticity (Gao et al 1999 J. Mech. Phys. Solids 47 1239, Huang et al 2000 J. Mech. Phys. Solids 48 99-128), the Taylor-based nonlocal theory (TNT; 2001 Gao and Huang 2001 Int. J. Solids Struct. 38 2615) and the conventional theory of MSG (CMSG; Huang et al 2004 Int. J. Plast. 20 753). We have addressed the following three issues which occur when plastic deformation at the void surface is unconstrained. (1) Effects of elastic deformation. Elasticity is essential for cavitation instability. It is therefore important to guarantee that the gradient term entering the Taylor model is the effective plastic strain gradient instead of the total strain gradient. We propose a simple elastic-plastic decomposition method. When the void size approaches the minimum allowable initial void size related to the maximum allowable geometrically necessary dislocation density, overestimation of the flow stress due to the negligence of the elastic strain gradient is on the order of lεY/R0 near the void surface, where l, εY and R0 are, respectively, the intrinsic material length scale, the yield strain and the initial void radius. (2) MSG intrinsic inconsistency, which was initially mentioned in Gao et al (1999 J. Mech. Phys. Solids 47 1239) but has not been the topic of follow-up studies. We realize that MSG higher-order stress arises due to the linear-strain-field approximation within the mesoscale cell with a nonzero size, lε. Simple analysis shows that within an MSG mesoscale cell near the void surface, the difference between microscale and mesoscale strains is on the order of (lε/R0)2, indicating that when lε/R0 ∼ 1.0, the higher-order stress effect can make the MSG result considerably different from the TNT or CMSG results. (3) Critical condition for cavitation instability

  20. A Novel Magnetic Bead-based Biosensor Using Flip Chip Bonding Techniques

    Institute of Scientific and Technical Information of China (English)

    Bin Wang; Xiang Chen; Qinghui Jin; Jianlong Zhao; Yuansen Xu

    2006-01-01

    Based on flip-chip packaging, a novel approach towards integrated magnetic bio-separator was designed. The magnetic field and the force on the bead were simulated and analyzed, leading to the optimization of the fabrication parameters of the micro-magnetic unit. The planar coil as an electromagnet was fabricated through electroplating on a single seed layer.The PDMS microfluidic channel was bonded on the inverse side after Si etching. The results presented in this paper provide a novel design and fabrication to approach a microfluidic bio-separation system with magnetic beads.

  1. Effect of temperature and cationic chain length on the physical properties of ammonium nitrate-based protic ionic liquids.

    Science.gov (United States)

    Capelo, S Bouzón; Méndez-Morales, T; Carrete, J; López Lago, E; Vila, J; Cabeza, O; Rodríguez, J R; Turmine, M; Varela, L M

    2012-09-13

    We report a systematic study of the effect of the cationic chain length and degree of hydrogen bonding on several equilibrium and transport properties of the first members of the alkylammonium nitrate protic ionic liquids (PILs) family (ethylammonium, propylammonium, and butylammonium nitrate) in the temperature range between 10 and 40 °C. These properties were observed by means of several experimental techniques, including density, surface tension, refractometry, viscosimetry, and conductimetry. The dilatation coefficients and compressibilities, as well as the Rao coefficients, were calculated, and an increase of these magnitudes with alkyl chain length was detected. Moreover, the surface entropies and enthalpies of the studied PILs were analyzed, and the temperature dependence of the surface tension was observed to be describable by means of a harmonic oscillator model with surface energies and critical temperatures that are increasing functions of the cationic chain length. Moreover, the refractive indexes were measured and the thermo-optic coefficient and Abbe numbers were calculated, and the contribution of the electrostrictive part seemed to dominate the temperature dependence of the electric polarization. The electric conductivity and the viscosity were measured and the influence of the degree of hydrogen bonding in the supercooled liquid region analyzed. Hysteresis loops were detected in freezing-melting cycles and the effect of the length of the alkyl chain of the cation on the size of the loop analyzed, showing that longer chains lead to a narrowing of the supercooled region. The temperature dependence of the conductivity was studied in the Vogel-Fulcher-Tamman (VFT) framework and the fragility indices, the effective activation energies, and the Vogel temperatures obtained. A high-temperature Arrhenius analysis was also performed, and the activation energies of conductivity and viscosity were calculated, showing that these transport processes are

  2. A Fracture-Based Criterion for Debonding Strength of Adhesive-Bonded Double-Strap Steel Joints

    Directory of Open Access Journals (Sweden)

    Prawit Santisukpotha

    2012-01-01

    Full Text Available This paper addresses the debonding strength of adhesive-bonded double-strap steel joints. A fracture-based criterion was formulated in terms of a stress singularity parameter, i.e., the stress intensity factor, which governs the magnitude of a singular stress field near the joint ends. No existing crack was assumed. A total of 24 steel joint specimens were tested under constant amplitude fatigue loadings at stress ratio of 0.2 and frequency of 2 Hz. The joint stiffness ratio was slightly less than one to control the maximum adhesive stresses at the joint ends. To detect the debonding, a simple and practical technique was developed. The test results showed that the interfacial failure near the steel/adhesive corner was a dominant failure mode. The failure was brittle and the debonding life was governed by the crack initiation stage. The finite element analysis was employed to calculate the stress intensity factors and investigate the effects of the adhesive layer thickness, lap length and joint stiffness ratio on the debonding strength.

  3. Neural Network Based Scheduling for Variable-Length Packets in Gigabit Router with Crossbar Switch Fabric and Input Queuing

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    A high-speed and effective packet scheduling method is crucial to the performance of Gigabit routers. The paper studies the variable-length packet scheduling problem in Gigabit router with crossbar switch fabric and input queuing, and a scheduling method based on neural network is proposed. For the proposed method, a scheduling system structure fit for the variable-length packet case is presented first, then some rules for scheduling are given, At last, an optimal scheduling method using Hopfield neural network is proposed based on the rules. Furthermore, the paper discusses that the proposed method can be realized by hardware circuit. The simulation result shows the effectiveness of the proposed method.

  4. Denoising of Chinese calligraphy tablet images based on run-length statistics and structure characteristic of character strokes

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jun-song; YU Jin-hui; MAO Guo-hong; YE Xiu-zi

    2006-01-01

    In this paper, a novel approach is proposed for denoising of Chinese calligraphy tablet documents. The method includes two phases: First, a partial differential equations (PDE) based the total variation model and Otsu thresholding method are used to preprocess the calligraphy document image. Second, a new method based on on-length statistics and structure characteristics of Chinese characters is proposed to remove some random and ant-like noises. This includes the optimal threshold selection from histogram of run-length probability density, and improved Hough transform algorithm for line shape noise detection and removal. Examples are given in the paper to demonstrate the proposed method.

  5. Estimation of Length and Order of Polynomial-based Filter Implemented in the Form of Farrow Structure

    Directory of Open Access Journals (Sweden)

    S. Vukotic

    2016-08-01

    Full Text Available Digital polynomial-based interpolation filters implemented using the Farrow structure are used in Digital Signal Processing (DSP to calculate the signal between its discrete samples. The two basic design parameters for these filters are number of polynomial-segments defining the finite length of impulse response, and order of polynomials in each polynomial segment. The complexity of the implementation structure and the frequency domain performance depend on these two parameters. This contribution presents estimation formulae for length and polynomial order of polynomial-based filters for various types of requirements including attenuation in stopband, width of transitions band, deviation in passband, weighting in passband/stopband.

  6. Modeling Wood Fibre Length in Black Spruce (Picea mariana (Mill. BSP Based on Ecological Land Classification

    Directory of Open Access Journals (Sweden)

    Elisha Townshend

    2015-09-01

    Full Text Available Effective planning to optimize the forest value chain requires accurate and detailed information about the resource; however, estimates of the distribution of fibre properties on the landscape are largely unavailable prior to harvest. Our objective was to fit a model of the tree-level average fibre length related to ecosite classification and other forest inventory variables depicted at the landscape scale. A series of black spruce increment cores were collected at breast height from trees in nine different ecosite groups within the boreal forest of northeastern Ontario, and processed using standard techniques for maceration and fibre length measurement. Regression tree analysis and random forests were used to fit hierarchical classification models and find the most important predictor variables for the response variable area-weighted mean stem-level fibre length. Ecosite group was the best predictor in the regression tree. Longer mean fibre-length was associated with more productive ecosites that supported faster growth. The explanatory power of the model of fitted data was good; however, random forests simulations indicated poor generalizability. These results suggest the potential to develop localized models linking wood fibre length in black spruce to landscape-level attributes, and improve the sustainability of forest management by identifying ideal locations to harvest wood that has desirable fibre characteristics.

  7. Variable length adjacent partitioning for PTS based PAPR reduction of OFDM signal

    Energy Technology Data Exchange (ETDEWEB)

    Ibraheem, Zeyid T.; Rahman, Md. Mijanur; Yaakob, S. N.; Razalli, Mohammad Shahrazel; Kadhim, Rasim A. [School of Computer and Communication Engineering, Universiti Malaysia Perlis, 02600 Arau, Perlis (Malaysia)

    2015-05-15

    Peak-to-Average power ratio (PAPR) is a major drawback in OFDM communication. It leads the power amplifier into nonlinear region operation resulting into loss of data integrity. As such, there is a strong motivation to find techniques to reduce PAPR. Partial Transmit Sequence (PTS) is an attractive scheme for this purpose. Judicious partitioning the OFDM data frame into disjoint subsets is a pivotal component of any PTS scheme. Out of the existing partitioning techniques, adjacent partitioning is characterized by an attractive trade-off between cost and performance. With an aim of determining effects of length variability of adjacent partitions, we performed an investigation into the performances of a variable length adjacent partitioning (VL-AP) and fixed length adjacent partitioning in comparison with other partitioning schemes such as pseudorandom partitioning. Simulation results with different modulation and partitioning scenarios showed that fixed length adjacent partition had better performance compared to variable length adjacent partitioning. As expected, simulation results showed a slightly better performance of pseudorandom partitioning technique compared to fixed and variable adjacent partitioning schemes. However, as the pseudorandom technique incurs high computational complexities, adjacent partitioning schemes were still seen as favorable candidates for PAPR reduction.

  8. The puzzle of bond length variation in substituted cyclobutenes. A new example: molecular structure and conformations of 1,2-dimethoxy-3,3,4,4-tetrafluorocyclobut-1-ene.

    Science.gov (United States)

    Richardson, Alan D; Hedberg, Kenneth; Lunelli, Bruno

    2010-04-29

    The structure and composition of 1,2-dimethoxy-3,3,4,4-tetrafluorocyclobut-1-ene (DMCB) have been measured by electron diffraction from the gas at a temperature of 370 K with the help of auxiliary data from molecular orbital and normal coordinate calculations, the former at several levels of theory and basis-set size, most importantly B3LYP/cc-pVTZ. The compound was found to exist primarily as a rotamer of C(s) symmetry (ca. 98%; 2sigma = 11%) with the remainder one of C(2v) symmetry; theory predicts about 88% C(s). Values for some of the more important parameters (r(g)/A; angle(alpha)/deg) of the C(s) form are r(C=C) = 1.337(21), r(C1-C4) = 1.496(8), r(C2-C3) = 1.501(8), r(C3-C4) = 1.567(12), r(C1-O) = 1.318(12), r(C2-O) = 1.340(12), r(C3-F) = 1.375(4), r(C4-F) = 1.368(4), angle(ave)(C=C-C) = 94.4(4), angle(ave)(C=C-O) = 133.5(12), angle(ave)(C-O-C) = 119.6(13), and angle(ave)(F-C-F) = 104.4(7). Surprisingly, although electron-diffraction values for the fluorinated C3-C4 bond in other cyclobutenes are greater than that for cyclobutene itself, that is not the case for DMCB where it is found to be about the same. Details of the DMCB structure, together with possible reasons for the observed variations in the length of the C3-C4 bond in fluorinated cyclobutene-like molecules, are discussed.

  9. Wollastonite based-Chemically Bonded Phosphate Ceramics with lead oxide contents under gamma irradiation

    Science.gov (United States)

    Colorado, H. A.; Pleitt, J.; Hiel, C.; Yang, J. M.; Hahn, H. T.; Castano, C. H.

    2012-06-01

    The shielding properties to gamma rays as well as the effect of lead concentration incorporated into Chemically Bonded Phosphate Ceramics (CBPCs) composites are presented. The Wollastonite-based CBPC was fabricated by mixing a patented aqueous phosphoric acid formulation with Wollastonite powder. CBPC has been proved to be good structural material, with excellent thermal resistant properties, and research already showed their potential for radiation shielding applications. Wollastonite-based CBPC is a composite material itself with several crystalline and amorphous phases. Irradiation experiments were conducted on different Wollastonite-based CBPCs with lead oxide. Radiation shielding potential, attenuation coefficients in a broad range of energies pertinent to engineering applications and density experiments showing the effect of the PbO additions (to improve gamma shielding capabilities) are also presented. Microstructure was identified by using scanning electron microscopy and X-ray diffraction.

  10. Predicting Survival from Telomere Length versus Conventional Predictors: A Multinational Population-Based Cohort Study.

    Science.gov (United States)

    Glei, Dana A; Goldman, Noreen; Risques, Rosa Ana; Rehkopf, David H; Dow, William H; Rosero-Bixby, Luis; Weinstein, Maxine

    2016-01-01

    Telomere length has generated substantial interest as a potential predictor of aging-related diseases and mortality. Some studies have reported significant associations, but few have tested its ability to discriminate between decedents and survivors compared with a broad range of well-established predictors that include both biomarkers and commonly collected self-reported data. Our aim here was to quantify the prognostic value of leukocyte telomere length relative to age, sex, and 19 other variables for predicting five-year mortality among older persons in three countries. We used data from nationally representative surveys in Costa Rica (N = 923, aged 61+), Taiwan (N = 976, aged 54+), and the U.S. (N = 2672, aged 60+). Our study used a prospective cohort design with all-cause mortality during five years post-exam as the outcome. We fit Cox hazards models separately by country, and assessed the discriminatory ability of each predictor. Age was, by far, the single best predictor of all-cause mortality, whereas leukocyte telomere length was only somewhat better than random chance in terms of discriminating between decedents and survivors. After adjustment for age and sex, telomere length ranked between 15th and 17th (out of 20), and its incremental contribution was small; nine self-reported variables (e.g., mobility, global self-assessed health status, limitations with activities of daily living, smoking status), a cognitive assessment, and three biological markers (C-reactive protein, serum creatinine, and glycosylated hemoglobin) were more powerful predictors of mortality in all three countries. Results were similar for cause-specific models (i.e., mortality from cardiovascular disease, cancer, and all other causes combined). Leukocyte telomere length had a statistically discernible, but weak, association with mortality, but it did not predict survival as well as age or many other self-reported variables. Although telomere length may eventually help scientists

  11. Effects of residual water on microtensile bond strength of one-bottle dentin adhesive systems with different solvent bases

    Institute of Scientific and Technical Information of China (English)

    ZHANG Zhi-xing; HUANG Cui; ZHENG Tie-li; WANG Sa; CHENG Xiang-rong

    2005-01-01

    Background The wet-bonding technique is recommended for the one-bottle dentin adhesive systems, but the moisture concept varies widely among the instructions of manufacturers as well as among investigators. The aim of this study was to evaluate the effects of different dentin surface moisture on the microtensile bond strength(s) of an ethanol/water-based adhesive system and an acetone-based system to dentin. Methods Forty intact human premolars extracted for orthodontic reasons were used. Superficial occlusal flat dentin surfaces of these premolars were exposed, finished with wet 600-grit silicon carbide paper. Under four wet and dry conditions (overwet, blot dry, one-second dry and desiccated), resin composite was bonded to dentin by using Single Bond (SB) or Prime & Bond NT (PB) according to the manufacturers' instructions. The teeth were longitudinally sectioned in the "x" and "y" directions to obtain bonded beams with a cross-sectional area of 0.81 mm2 with a slow-speed diamond saw. The bonded specimens were tested in tension at a crosshead speed of 1 mm/min until failure of the bonds. Failure modes were observed with a scanning electron microscope. The mean bond strengths were analyzed by one-way ANOVA and Turkey's test. Results The bond strength of the overwet/SB, blot dry/SB, one-second dry/SB and desiccated/SB groups was 10.87 Mpa, 22.47 Mpa, 24.91 Mpa and 12.99 Mpa, respectively. The bond strength of the overwet/PB, blot dry/PB, one-second dry/PB and desiccated/PB groups was 10.02 Mpa, 20.67 Mpa, 21.82 Mpa and 10.09 Mpa, respectively. For both SB and PB, the blot dry group and one-second dry group revealed significantly higher bond strengths than the overwet and desiccated groups (P<0.05). Conclusions In order to achieve the highest bond strength to dentin, keeping the dentin surface in an appropriately moist condition is critical for the one-bottle dentin adhesive systems with ethanol/water or acetone solvent.

  12. Microwave-assisted acid and base hydrolysis of intact proteins containing disulfide bonds for protein sequence analysis by mass spectrometry.

    Science.gov (United States)

    Reiz, Bela; Li, Liang

    2010-09-01

    Controlled hydrolysis of proteins to generate peptide ladders combined with mass spectrometric analysis of the resultant peptides can be used for protein sequencing. In this paper, two methods of improving the microwave-assisted protein hydrolysis process are described to enable rapid sequencing of proteins containing disulfide bonds and increase sequence coverage, respectively. It was demonstrated that proteins containing disulfide bonds could be sequenced by MS analysis by first performing hydrolysis for less than 2 min, followed by 1 h of reduction to release the peptides originally linked by disulfide bonds. It was shown that a strong base could be used as a catalyst for microwave-assisted protein hydrolysis, producing complementary sequence information to that generated by microwave-assisted acid hydrolysis. However, using either acid or base hydrolysis, amide bond breakages in small regions of the polypeptide chains of the model proteins (e.g., cytochrome c and lysozyme) were not detected. Dynamic light scattering measurement of the proteins solubilized in an acid or base indicated that protein-protein interaction or aggregation was not the cause of the failure to hydrolyze certain amide bonds. It was speculated that there were some unknown local structures that might play a role in preventing an acid or base from reacting with the peptide bonds therein.

  13. Advanced thermal barrier system bond coatings for use on nickel-, cobalt- and iron-base alloy substrates

    Science.gov (United States)

    Stecura, S.

    1986-01-01

    New and improved Ni-, Co-, and Fe-base bond coatings have been identified for the ZrO2-Y2O3 thermal barrier coatings to be used on Ni-, Co-, and Fe-base alloy substrates. These bond coatings were evaluated in a cyclic furnace between 1120 and 1175 C. It was found that MCrAlYb (where M = Ni, Co, or Fe) bond coating thermal barrier systems have significantly longer lives than MCrAlY bond coating thermal barrier systems. The longest life was obtained with the FeCrAlYb thermal barrier system followed by NiCrAlYb and CoCrAlYb thermal barrier systems in that order.

  14. The Association between Intelligence and Telomere Length : A Longitudinal Population Based Study

    NARCIS (Netherlands)

    Kingma, Eva M.; de Jonge, Peter; van der Harst, Pim; Ormel, Johan; Rosmalen, Judith G. M.

    2012-01-01

    Low intelligence has been associated with poor health and mortality, but underlying mechanisms remain obscure. We hypothesized that low intelligence is associated with accelerated biological ageing as reflected by telomere length; we suggested potential mediation of this association by unhealthy beh

  15. Measurement and theory of hydrogen bonding contribution to isosteric DNA base pairs.

    Science.gov (United States)

    Khakshoor, Omid; Wheeler, Steven E; Houk, K N; Kool, Eric T

    2012-02-15

    We address the recent debate surrounding the ability of 2,4-difluorotoluene (F), a low-polarity mimic of thymine (T), to form a hydrogen-bonded complex with adenine in DNA. The hydrogen bonding ability of F has been characterized as small to zero in various experimental studies, and moderate to small in computational studies. However, recent X-ray crystallographic studies of difluorotoluene in DNA/RNA have indicated, based on interatomic distances, possible hydrogen bonding interactions between F and natural bases in nucleic acid duplexes and in a DNA polymerase active site. Since F is widely used to measure electrostatic contributions to pairing and replication, it is important to quantify the impact of this isostere on DNA stability. Here, we studied the pairing stability and selectivity of this compound and a closely related variant, dichlorotoluene deoxyriboside (L), in DNA, using both experimental and computational approaches. We measured the thermodynamics of duplex formation in three sequence contexts and with all possible pairing partners by thermal melting studies using the van't Hoff approach, and for selected cases by isothermal titration calorimetry (ITC). Experimental results showed that internal F-A pairing in DNA is destabilizing by 3.8 kcal/mol (van't Hoff, 37 °C) as compared with T-A pairing. At the end of a duplex, base-base interactions are considerably smaller; however, the net F-A interaction remains repulsive while T-A pairing is attractive. As for selectivity, F is found to be slightly selective for adenine over C, G, T by 0.5 kcal mol, as compared with thymine's selectivity of 2.4 kcal/mol. Interestingly, dichlorotoluene in DNA is slightly less destabilizing and slightly more selective than F, despite the lack of strongly electronegative fluorine atoms. Experimental data were complemented by computational results, evaluated at the M06-2X/6-31+G(d) and MP2/cc-pVTZ levels of theory. These computations suggest that the pairing energy of F to A

  16. Hydrogen bonding: a channel for protons to transfer through acid-base pairs.

    Science.gov (United States)

    Wu, Liang; Huang, Chuanhui; Woo, Jung-Je; Wu, Dan; Yun, Sung-Hyun; Seo, Seok-Jun; Xu, Tongwen; Moon, Seung-Hyeon

    2009-09-10

    Different from H(3)O(+) transport as in the vehicle mechanism, protons find another channel to transfer through the poorly hydrophilic interlayers in a hydrated multiphase membrane. This membrane was prepared from poly(phthalazinone ether sulfone kentone) (SPPESK) and H(+)-form perfluorosulfonic resin (FSP), and poorly hydrophilic electrostatically interacted acid-base pairs constitute the interlayer between two hydrophilic phases (FSP and SPPESK). By hydrogen bonds forming and breaking between acid-base pairs and water molecules, protons transport directly through these poorly hydrophilic zones. The multiphase membrane, due to this unique transfer mechanism, exhibits better electrochemical performances during fuel cell tests than those of pure FSP and Nafion-112 membranes: 0.09-0.12 S cm(-1) of proton conductivity at 25 degrees C and 990 mW cm(-2) of the maximum power density at a current density of 2600 mA cm(-2) and a cell voltage of 0.38 V.

  17. Bond strength of acrylic teeth to denture base resin after various surface conditioning methods before and after thermocycling

    NARCIS (Netherlands)

    Saavedra, Guilherme; Valandro, Luz Felipe; Leite, Fabiola Pessoa; Amaral, Regina; Oezcan, Mutlu; Bottino, Marco A.; Kimpara, Estevao T.

    2007-01-01

    This study aimed to evaluate the durability of adhesion between acrylic teeth and denture base acrylic resin. The base surfaces of 24 acrylic teeth were flatted and submitted to 4 surface treatment methods: SM1 (control): No SM; SM2: application of a methyl methacrylate-based bonding agent (Vitacol)

  18. Concept of chemical bond and aromaticity based on quantum information theory

    CERN Document Server

    Szilvási, T; Legeza, Ö

    2015-01-01

    Quantum information theory (QIT) emerged in physics as standard technique to extract relevant information from quantum systems. It has already contributed to the development of novel fields like quantum computing, quantum cryptography, and quantum complexity. This arises the question what information is stored according to QIT in molecules which are inherently quantum systems as well. Rigorous analysis of the central quantities of QIT on systematic series of molecules offered the introduction of the concept of chemical bond and aromaticity directly from physical principles and notions. We identify covalent bond, donor-acceptor dative bond, multiple bond, charge-shift bond, and aromaticity indicating unified picture of fundamental chemical models from ab initio.

  19. Compact electric field sensors based on indirect bonding of lithium niobate to silicon microrings.

    Science.gov (United States)

    Chen, Li; Reano, Ronald M

    2012-02-13

    An electric field sensor based on the indirect bonding of submicrometer thin films of lithium niobate to silicon microring resonators is presented using benzocyclobutene as an intermediate bonding layer. The hybrid material system combines the electro-optic functionality of lithium niobate with the high-index contrast of silicon waveguides, enabling compact and metal-free electric field sensors. A sensor is designed and fabricated using ion-sliced z-cut lithium niobate as the top cladding of a 20 μm radius silicon microring resonator. The optical quasi transverse magnetic mode is used to access the largest electro-optic coefficient in the lithium niobate. Optical characterization of the hybrid device results in a measured loaded quality factor of 13,000 in the infrared. Operation of the device as an electric field sensor is demonstrated by detecting the fringing fields from a microstrip electrical circuit operating at 1.86 GHz. The demonstrated sensitivity to electric fields is 4.5 V m-1 Hz-1/2.

  20. Effect of surface treatment methods on the shear bond strength of auto-polymerized resin to thermoplastic denture base polymer

    Science.gov (United States)

    Koodaryan, Roodabeh

    2016-01-01

    PURPOSE Polyamide polymers do not provide sufficient bond strength to auto-polymerized resins for repairing fractured denture or replacing dislodged denture teeth. Limited treatment methods have been developed to improve the bond strength between auto-polymerized reline resins and polyamide denture base materials. The objective of the present study was to evaluate the effect of surface modification by acetic acid on surface characteristics and bond strength of reline resin to polyamide denture base. MATERIALS AND METHODS 84 polyamide specimens were divided into three surface treatment groups (n=28): control (N), silica-coated (S), and acid-treated (A). Two different auto-polymerized reline resins GC and Triplex resins were bonded to the samples (subgroups T and G, respectively, n=14). The specimens were subjected to shear bond strength test after they were stored in distilled water for 1 week and thermo-cycled for 5000 cycles. Data were analyzed with independent t-test, two-way analysis of variance (ANOVA), and Tukey's post hoc multiple comparison test (α=.05). RESULTS The bond strength values of A and S were significantly higher than those of N (P<.001 for both). However, statistically significant difference was not observed between group A and group S. According to the independent Student's t-test, the shear bond strength values of AT were significantly higher than those of AG (P<.001). CONCLUSION The surface treatment of polyamide denture base materials with acetic acid may be an efficient and cost-effective method for increasing the shear bond strength to auto-polymerized reline resin. PMID:28018569

  1. ESTIMATION OF BURSTS LENGTH AND DESIGN OF A FIBER DELAY LINE BASED OBS ROUTER

    Directory of Open Access Journals (Sweden)

    RICHA AWASTHI

    2017-03-01

    Full Text Available The demand for higher bandwidth is increasing day by day and this ever growing demand cannot be catered to with current electronic technology. Thus new communication technology like optical communication needs to be used. In the similar context OBS (optical burst switching is considered as next generation data transfer technology. In OBS information is transmitted in forms of optical bursts of variable lengths. However, contention among the bursts is a major problem in OBS system, and for contention resolution defection routing is mostly preferred. However, deflection routing increases delay. In this paper, it is shown that the arrival of very large bursts is rare event, and for moderate burst length the buffering of contending burst can provide very effective solution. However, in case of arrival of large bursts deflection can be used.

  2. Precision and accuracy testing of FMCW ladar-based length metrology.

    Science.gov (United States)

    Mateo, Ana Baselga; Barber, Zeb W

    2015-07-01

    The calibration and traceability of high-resolution frequency modulated continuous wave (FMCW) ladar sources is a requirement for their use in length and volume metrology. We report the calibration of FMCW ladar length measurement systems by use of spectroscopy of molecular frequency references HCN (C-band) or CO (L-band) to calibrate the chirp rate of the FMCW sources. Propagating the stated uncertainties from the molecular calibrations provided by NIST and measurement errors provide an estimated uncertainty of a few ppm for the FMCW system. As a test of this calibration, a displacement measurement interferometer with a laser wavelength close to that of our FMCW system was built to make comparisons of the relative precision and accuracy. The comparisons performed show <10  ppm agreement, which was within the combined estimated uncertainties of the FMCW system and interferometer.

  3. Fracture theory based on the concept of characteristic fracture length of materials

    Institute of Scientific and Technical Information of China (English)

    MUTOH; Yoshiharu

    2009-01-01

    Fracture theory is a classic,but not a well-dealt with,difficulty in solid mechanics. This paper has proposed the concept of characteristic fracture length of materials from the fact that fracture happens with area failure rather than point failure in materials. A unified theory is then proposed,which can be applied both to smooth and defected materials (whether with micro or macro defects). Brittle fracture tests with specimens of different sizes of holes are carried out to examine the fracture theory. It is found that the fracture stresses obtained by experiments agree well with those predicated by the presented fracture theory. Though the brittle fracture is the focus of the paper,the concept of characteristic length can be easily extended to fatigue or other failure problems.

  4. System simulation method for fiber-based homodyne multiple target interferometers using short coherence length laser sources

    Science.gov (United States)

    Fox, Maik; Beuth, Thorsten; Streck, Andreas; Stork, Wilhelm

    2015-09-01

    Homodyne laser interferometers for velocimetry are well-known optical systems used in many applications. While the detector power output signal of such a system, using a long coherence length laser and a single target, is easily modelled using the Doppler shift, scenarios with a short coherence length source, e.g. an unstabilized semiconductor laser, and multiple weak targets demand a more elaborated approach for simulation. Especially when using fiber components, the actual setup is an important factor for system performance as effects like return losses and multiple way propagation have to be taken into account. If the power received from the targets is in the same region as stray light created in the fiber setup, a complete system simulation becomes a necessity. In previous work, a phasor based signal simulation approach for interferometers based on short coherence length laser sources has been evaluated. To facilitate the use of the signal simulation, a fiber component ray tracer has since been developed that allows the creation of input files for the signal simulation environment. The software uses object oriented MATLAB code, simplifying the entry of different fiber setups and the extension of the ray tracer. Thus, a seamless way from a system description based on arbitrarily interconnected fiber components to a signal simulation for different target scenarios has been established. The ray tracer and signal simulation are being used for the evaluation of interferometer concepts incorporating delay lines to compensate for short coherence length.

  5. Multi-Length-Scale Morphologies Driven by Mixed Additives in Porphyrin-Based Organic Photovoltaics.

    Science.gov (United States)

    Gao, Ke; Miao, Jingsheng; Xiao, Liangang; Deng, Wanyuan; Kan, Yuanyuan; Liang, Tianxiang; Wang, Cheng; Huang, Fei; Peng, Junbiao; Cao, Yong; Liu, Feng; Russell, Thomas P; Wu, Hongbin; Peng, Xiaobin

    2016-06-01

    A new category of deep-absorbing small molecules is developed. Optimized devices driven by mixed additives show a remarkable short-circuit current of ≈20 mA cm(-2) and a highest power conversion efficiency of 9.06%. A multi-length-scale morphology is formed, which is fully characterized by resonant soft X-ray scattering, high-angle annular dark film image transmission electron microscopy, etc.

  6. Status of non-destructive bunch length measurement based on coherent Cherenkov radiation

    CERN Document Server

    Zhang, Jianbing; Yu, Tiemin; Deng, Haixiao; Shkitov, Dmitry; Shevelev, Mikhail; Naumenko, Gennady; Potylitsyn, Alexander

    2013-01-01

    As a novel non-destructive bunch length diagnostic of the electron beam, an experimental observation of the coherent Cherenkov radiation generated from a dielectric caesium iodide crystal with large spectral dispersion was proposed for the 30MeV femtosecond linear accelerator at Shanghai Institute of Applied Physics (SINAP). In this paper, the theoretical design, the experimental setup, the terahertz optics, the first angular distribution observations of the coherent Cherenkov radiation, and the future plans are presented.

  7. Acid-Base Formalism Extended to Excited State for O-H···S Hydrogen Bonding Interaction.

    Science.gov (United States)

    Bhattacharyya, Surjendu; Roy, Ved Prakash; Wategaonkar, Sanjay

    2016-09-08

    Hydrogen bond can be regarded as an interaction between a base and a proton covalently bound to another base. In this context the strength of hydrogen bond scales with the proton affinity of the acceptor base and the pKa of the donor, i.e., it follows the acid-base formalism. This has been amply demonstrated in conventional hydrogen bonds. Is this also true for the unconventional hydrogen bonds involving lesser electronegative elements such as sulfur atom? In our previous work, we had established that the strength of O-H···S hydrogen bonding (HB) interaction scales with the proton affinity (PA) of the acceptor. In this work, we have investigated the other counterpart, i.e., the H-bonding interaction between the photoacids with different pKa values with a common base such as the H2O and H2S. The 1:1 complexes of five para substituted phenols p-aminophenol, p-cresol, p-fluorophenol, p-chlorophenol, and p-cyanophenol with H2O and H2S were investigated experimentally and computationally. The investigations were also extended to the excited states. The experimental observations of the spectral shifts in the O-H stretching frequency and the S1-S0 band origins were correlated with the pKa of the donors. Ab initio calculations at the MP2 and various dispersion corrected density functional levels of theory were performed to compute the dissociation energy (D0) of the complexes. The quantum theory of atoms in molecules (QTAIM), noncovalent interaction (NCI) method, natural bonding orbital (NBO) analysis, and natural decomposition analysis (NEDA) were carried out for further characterization of HB interaction. The O-H stretching frequency red shifts and the dissociation energies were found to be lower for the O-H···S hydrogen bonded systems compared to those for the O-H···O H-bound systems. Despite being dominated by the dispersion interaction the O-H···S interaction in the H2S complexes also conformed to the acid-base formalism, i.e., the D0 and the O-H red shift

  8. Length-based assessment of coral reef fish populations in the main and northwestern Hawaiian islands.

    Science.gov (United States)

    Nadon, Marc O; Ault, Jerald S; Williams, Ivor D; Smith, Steven G; DiNardo, Gerard T

    2015-01-01

    The coral reef fish community of Hawaii is composed of hundreds of species, supports a multimillion dollar fishing and tourism industry, and is of great cultural importance to the local population. However, a major stock assessment of Hawaiian coral reef fish populations has not yet been conducted. Here we used the robust indicator variable "average length in the exploited phase of the population ([Formula: see text])", estimated from size composition data from commercial fisheries trip reports and fishery-independent diver surveys, to evaluate exploitation rates for 19 Hawaiian reef fishes. By and large, the average lengths obtained from diver surveys agreed well with those from commercial data. We used the estimated exploitation rates coupled with life history parameters synthesized from the literature to parameterize a numerical population model and generate stock sustainability metrics such as spawning potential ratios (SPR). We found good agreement between predicted average lengths in an unfished population (from our population model) and those observed from diver surveys in the largely unexploited Northwestern Hawaiian Islands. Of 19 exploited reef fish species assessed in the main Hawaiian Islands, 9 had SPRs close to or below the 30% overfishing threshold. In general, longer-lived species such as surgeonfishes, the redlip parrotfish (Scarus rubroviolaceus), and the gray snapper (Aprion virescens) had the lowest SPRs, while short-lived species such as goatfishes and jacks, as well as two invasive species (Lutjanus kasmira and Cephalopholis argus), had SPRs above the 30% threshold.

  9. Length-based assessment of coral reef fish populations in the main and northwestern Hawaiian islands.

    Directory of Open Access Journals (Sweden)

    Marc O Nadon

    Full Text Available The coral reef fish community of Hawaii is composed of hundreds of species, supports a multimillion dollar fishing and tourism industry, and is of great cultural importance to the local population. However, a major stock assessment of Hawaiian coral reef fish populations has not yet been conducted. Here we used the robust indicator variable "average length in the exploited phase of the population ([Formula: see text]", estimated from size composition data from commercial fisheries trip reports and fishery-independent diver surveys, to evaluate exploitation rates for 19 Hawaiian reef fishes. By and large, the average lengths obtained from diver surveys agreed well with those from commercial data. We used the estimated exploitation rates coupled with life history parameters synthesized from the literature to parameterize a numerical population model and generate stock sustainability metrics such as spawning potential ratios (SPR. We found good agreement between predicted average lengths in an unfished population (from our population model and those observed from diver surveys in the largely unexploited Northwestern Hawaiian Islands. Of 19 exploited reef fish species assessed in the main Hawaiian Islands, 9 had SPRs close to or below the 30% overfishing threshold. In general, longer-lived species such as surgeonfishes, the redlip parrotfish (Scarus rubroviolaceus, and the gray snapper (Aprion virescens had the lowest SPRs, while short-lived species such as goatfishes and jacks, as well as two invasive species (Lutjanus kasmira and Cephalopholis argus, had SPRs above the 30% threshold.

  10. ASSESSMENT OF POSSIBLE CYCLE LENGTHS FOR FULLY-CERAMIC MICRO-ENCAPSULATED FUEL-BASED LIGHT WATER REACTOR CONCEPTS

    Energy Technology Data Exchange (ETDEWEB)

    R. Sonat Sen; Michael A. Pope; Abderrafi M. Ougouag; Kemal Pasamehmetoglu; Francesco Venneri

    2012-04-01

    The use of TRISO-particle-based dispersion fuel within SiC matrix and cladding materials has the potential to allow the design of extremely safe LWRs with failure-proof fuel. This paper examines the feasibility of LWR-like cycle length for such a low enriched uranium fuel with the imposed constraint of strictly retaining the original geometry of the fuel pins and assemblies. The motivation for retaining the original geometry is to provide the ability to incorporate the fuel 'as-is' into existing LWRs while retaining their thermal-hydraulic characteristics. The feasibility of using this fuel is assessed by looking at cycle lengths and fuel failure rates. Other considerations (e.g., safety parameters, etc.) were not considered at this stage of the study. The study includes the examination of different TRISO kernel diameters without changing the coating layer thicknesses. The study shows that a naive use of UO{sub 2} results in cycle lengths too short to be practical for existing LWR designs and operational demands. Increasing fissile inventory within the fuel compacts shows that acceptable cycle lengths can be achieved. In this study, starting with the recognized highest packing fraction practically achievable (44%), higher enrichment, larger fuel kernel sizes, and the use of higher density fuels have been evaluated. The models demonstrate cycle lengths comparable to those of ordinary LWRs. As expected, TRISO particles with extremely large kernels are shown to fail under all considered scenarios. In contrast, the designs that do not depart too drastically from those of the nominal NGNP HTR fuel TRISO particles are shown to perform satisfactorily and display a high rates of survival under all considered scenarios. Finally, it is recognized that relaxing the geometry constraint will result in satisfactory cycle lengths even using UO{sub 2}-loaded TRISO particles-based fuel with enrichment at or below 20 w/o.

  11. Correlation between microstructure, phase composition and mechanical properties of thermo-insulation bonding agents based on waste material

    Directory of Open Access Journals (Sweden)

    Terzić Anja

    2012-01-01

    Full Text Available Building composites - thermo-insulating and/or high-temperature resistant bonding agents in which fly ash, as potentially environmentally harmful waste material, is combined with ordinary and refractory cement is new option for reapplication of this waste material. In this study, investigated bonding agents were based on two types of fly ashes from coal combustion process and cements - ordinary Portland cement and highaluminate cement. Change of mineral phase composition of the composites with increasing temperature was analyzed by means of XRD method. Microstructural changes within investigated composites were investigated by means of scanning electron microscopy (SEM. Macro-performance - mechanical properties of the investigated bonding agents was finally correlated with its microstructure. The investigated bonding agents showed excellent compressive strength, while SEM and XRD analysis indicated its valuable refractory and thermo-insulation properties. [Projekat Ministarstva nauke Republike Srbije, br. 172057 i br. 45008

  12. A review of the hybrid techniques for the fabrication of hard magnetic microactuators based on bonded magnetic powders

    Science.gov (United States)

    Pallapa, M.; Yeow, J. T. W.

    2015-02-01

    Polymer composites based on permanent magnetic bonded powders exhibit immense potential for applications in microactuators and sensors with magnetic performances comparable to their fully dense counterparts. While fabrication and integration of magnetic devices based on bonded magnetic powders is challenging via conventional deposition and electrochemical growth techniques, hybrid fabrication offers a promising alternative. This paper presents the evolution of permanent magnetic materials into bonded magnetic powders, the magnetic performance figures of merit of permanent magnetic materials significant for the design and manufacture of polymer based sensors and actuators. A review of the hybrid fabrication techniques such as replica molding, squeegee coating, spin casting etc are reported. Critical factors affecting the fabrication of polymer magnetic composites such as filler particle size and effect of magnetic field during fabrication are discussed. Prior art based on polymer magnetic composites for the fabrication of hard magnetic films and hard magnetic actuators are presented.

  13. Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method

    Science.gov (United States)

    Stanković, B.; Ostojić, B. D.; Gruden, M.; Popović, A.; Đorđević, D. S.

    2016-09-01

    For all dimethylnaphthalenes (DMNs) the transition from a planar ring conformation to a nonplanar one results in energy increase in the range 1.7-2.4 kcal/mol. There is a linear relationship between averaged rigidity constant and relative energy of DMNs. The relative stability of DMNs does not follow the aromatic stabilization based on NICS values. The ETS-NOCV analysis shows that more efficient bonding in the π-electron system is the origin of enhanced stability in laterally substituted (CH3, Cl and NO2) naphthalenes. The results for Caryl-CH3 system indicate more steric repulsion in going from 2,7-DMN to 1,8-DMN following the increase of relative energies.

  14. Image steganography based on 2k correction and coherent bit length

    Science.gov (United States)

    Sun, Shuliang; Guo, Yongning

    2014-10-01

    In this paper, a novel algorithm is proposed. Firstly, the edge of cover image is detected with Canny operator and secret data is embedded in edge pixels. Sorting method is used to randomize the edge pixels in order to enhance security. Coherent bit length L is determined by relevant edge pixels. Finally, the method of 2k correction is applied to achieve better imperceptibility in stego image. The experiment shows that the proposed method is better than LSB-3 and Jae-Gil Yu's in PSNR and capacity.

  15. Fine Control over Site and Substrate Selectivity in Hydrogen Atom Transfer-Based Functionalization of Aliphatic C-H Bonds.

    Science.gov (United States)

    Salamone, Michela; Carboni, Giulia; Bietti, Massimo

    2016-10-07

    The selective functionalization of unactivated aliphatic C-H bonds over intrinsically more reactive ones represents an ongoing challenge of synthetic chemistry. Here we show that in hydrogen atom transfer (HAT) from the aliphatic C-H bonds of alkane, ether, alcohol, amide, and amine substrates to the cumyloxyl radical (CumO(•)) fine control over site and substrate selectivity is achieved by means of acid-base interactions. Protonation of the amines and metal ion binding to amines and amides strongly deactivates the C-H bonds of these substrates toward HAT to CumO(•), providing a powerful method for selective functionalization of unactivated or intrinsically less reactive C-H bonds. With 5-amino-1-pentanol, site-selectivity has been drastically changed through protonation of the strongly activating NH2 group, with HAT that shifts to the C-H bonds that are adjacent to the OH group. In the intermolecular selectivity studies, trifluoroacetic acid, Mg(ClO4)2, and LiClO4 have been employed in a orthogonal fashion for selective functionalization of alkane, ether, alcohol, and amide (or amine) substrates in the presence of an amine (or amide) one. Ca(ClO4)2, that promotes deactivation of amines and amides by Ca(2+) binding, offers, moreover, the opportunity to selectively functionalize the C-H bonds of alkane, ether, and alcohol substrates in the presence of both amines and amides.

  16. Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-Based Electrocatalysts.

    Science.gov (United States)

    Ho, Ming-Hsun; Raugei, Simone; Rousseau, Roger; Dupuis, Michel; Bullock, R Morris

    2013-08-13

    We investigate the role of water in the H-H bond formation by a family of nickel molecular catalysts that exhibit high rates for H2 production in acetonitrile solvent. A key feature leading to the high reactivity is the Lewis acidity of the Ni(II) center and pendant amines in the diphosphine ligand that function as Lewis bases, facilitating H-H bond formation or cleavage. Significant increases in the rate of H2 production have been reported in the presence of added water. Our calculations show that molecular water can displace an acetonitrile solvent molecule in the first solvation shell of the metal. One or two water molecules can also participate in shuttling a proton that can combine with a metal hydride to form the H-H bond. However the participation of the water molecules does not lower the barrier to H-H bond formation. Thus these calculations suggest that the rate increase due to water in these electrocatalysts is not associated with the elementary step of H-H bond formation or cleavage but rather with the proton delivery steps. We attribute the higher barrier in the H-H bond formation in the presence of water to a decrease in direct interaction between the protic and hydridic hydrogen atoms forced by the water molecules.

  17. Phase reaction of Au/Sn solder bonding for GaN-based vertical structure light emitting diodes

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Au/Sn solder bonding on Si substrates was used to fabricate the GaN-based vertical structure light emitting diodes (VSLEDs). The phase reaction of Au/Sn solder under different bonding conditions was investigated by the measurement of electron back scattering diffraction (EBSD), and the characteristics of VSLED were analyzed by scanning acoustic microscope (SAM), Raman scattering, current-voltage (I-V) and light output-current (L-I) curves. After the bonding process, horizontal stripes of Au/Sn phase (δ phase) and Au5Sn phase (ζ phase) were redirected to vertical stripes, and δ phase tended to move to the solder joint. Sn interstitial diffusion led to the distribution of δ phase and voids in Au/Sn solder, which could be seen in SAM and SEM images. Vertical distribution of the δ phase and ζ phase with proper voids in the Au/Sn bonding layer showed the best bonding quality. Good bonding quality led to little shift of the E2-high mode of Raman spectra peak in GaN after laser lift off (LLO). It also caused more light extraction and forward bias reduction to 2.9 V at 20 mA.

  18. A single Watson-Crick G x C base pair in water: aqueous hydrogen bonds in hydrophobic cavities.

    Science.gov (United States)

    Sawada, Tomohisa; Fujita, Makoto

    2010-05-26

    Hydrogen bond (H-bond) formation in water has been a challenging task because water molecules are constant competitors. In biological systems, however, stable H-bonds are formed by shielding the H-bonding sites from the competing water molecules within hydrophobic pockets. Inspired by the nature's elaborated way, we found that even mononucleotides (G and C) can form the minimal G x C Watson-Crick pair in water by simply providing a synthetic cavity that efficiently shields the Watson-Crick H-bonding sites. The minimal Watson-Crick structure in water was elucidated by NMR study and firmly characterized by crystallographic analysis. The crystal structure also displays that, within the cavity, coencapsulated anions and solvents efficiently mediate the minimal G x C Watson-Crick pair formation. Furthermore, the competition experiments with the other nucleobases clearly revealed the evident selectivity for the G x C base pairing in water. These results show the fact that a H-bonded nucleobase pair was effectively induced and stabilized in the local environment of an artificial hydrophobic cavity.

  19. Bond percolation in films

    Science.gov (United States)

    Korneta, W.; Pytel, Z.

    1988-04-01

    Bond percolation in films with simple cubic structure is considered. It is assumed that the probability of a bond being present between nearest-neighbor sites depends on the distances to surfaces. Based on the relation between the Potts model and the bond percolation model, and using the mean-field approximation, the phase diagram and profiles of the percolation probability have been obtained.

  20. The Influence of No-Primer Adhesives and Anchor Pylons Bracket Bases on Shear Bond Strength of Orthodontic Brackets

    Directory of Open Access Journals (Sweden)

    Andrea Scribante

    2013-01-01

    Full Text Available Objective. The aim of this study was to compare the shear bond strength (SBS and adhesive remnant index (ARI scores of no-primer adhesives tested with two different bracket bases. Materials and Methods. 120 bovine permanent mandibular incisors were divided into 6 groups of 20 specimens. Two brackets (ODP with different bracket bases (anchor pylons and 80-gauge mesh were bonded to the teeth using a conventional adhesive (Transbond XT and two different no-primer adhesive (Ortho Cem; Heliosit systems. Groups were tested using an instron universal testing machine. SBS values were recorded. ARI scores were measured. SEM microphotographs were taken to evaluate the pattern of bracket bases. Statistical analysis was performed. ANOVA and Tukey tests were carried out for SBS values, whereas a chi-squared test was applied for ARI scores. Results. Highest bond strength values were reported with Transbond XT (with both pad designs, Ortho Cem bonded on anchor pylons and Heliosit on 80-gauge mesh. A higher frequency of ARI score of “3” was reported for Transbond XT groups. Other groups showed a higher frequency of ARI score “2” and “1.” Conclusion. Transbond XT showed the highest shear bond strength values with both pad designs.

  1. Evaluation of antibacterial and fluoride-releasing adhesive system on dentin--microtensile bond strength and acid-base challenge.

    Science.gov (United States)

    Shinohara, Mirela Sanae; Yamauti, Monica; Inoue, Go; Nikaido, Toru; Tagami, Junji; Giannini, Marcelo; de Goes, Mario Fernando

    2006-09-01

    This study evaluated the influence of a fluoride-containing adhesive on microtensile bond strength (microTBS) to dentin, as well as analyzed the dentin-adhesive interface after acid-base challenge. Experimental groups were: G1--Clearfil SE Bond control (SE); G2--Clearfil Protect Bond control (PB); G3--Primer[SE]/Adhesive[PB]; G4--Primer[PB]/Adhesive[SE]. For microTBS evaluation, dentin surfaces were ground, bonded, and composite resin crowns were built up to obtain beams to be tested. For interfacial analysis, adhesive system was applied on dentin surface and a low-viscosity resin was placed between two dentin disks. Then, the specimens were subjected to acid-base challenge, sectioned, and polished to be observed by SEM. microTBS data showed no statistical differences among the groups (GI: 51.3, G2: 47.6, G3: 55.0, G4: 53.9; mean in MPa). Through SEM, it was observed that a thick acid-base resistant zone adjacent to the hybrid layer was created only when the fluoride-releasing adhesive was used. In conclusion, the presence of fluoride in an adhesive contributed significantly to preventing secondary caries, and did not interfere with dentin-adhesive bond strength.

  2. Features of microstructure and fracture in the transient liquid phase bonded aluminium-based metal matrix composite joints

    Institute of Scientific and Technical Information of China (English)

    孙大谦; 刘卫红; 吴建红; 贾树盛; 邱小明

    2002-01-01

    Transient liquid phase (TLP) bonded aluminium-based metal matrix composite (MMC) joints can be classified into three distinct regions, i.e. the particulate segregation region, the denuded particulate region and the base material region. The microstructure of the particulate segregation region consists of alumina particulate and Al alloy matrix with the Al2Cu and MgAl2O4. It contains more and smaller alumina particulates compared with the base material region. The TLP bonded joints have the tensile strength of 150MPa~200MPa and the shear strength of 70MPa~100MPa. With increasing tensile stress, cracks initiate in the particulate segregation region, especially in the particulate/particulate interface and the particulate/matrix interface, and propagate along particulate/matrix interface, througth thin matrix metal and by linking up the close cracks. The particulate segregation region is the weakest during tensile testing and shear testing due to obviously increased proportion of weak bonds (particulate-particulate bond and particulate-matrix bond).

  3. Wide-range length metrology by dual-imaging-unit atomic force microscope based on porous alumina.

    Science.gov (United States)

    Zhang, Dongxian; Zhang, Haijun; Lin, Xiaofeng

    2004-06-15

    A new dual-imaging-unit atomic force microscope (DIU-AFM) was developed for wide-range length metrology. In the DIU-AFM, two AFM units were combined, one as a reference unit, and the other a test one. Their probes with Z piezo elements and tips were horizontally set in parallel at the same height to reduce errors due to geometric asymmetry. An XY scanner was attached to an XY block that was able to move in the X direction with a step of about 500 nm. A standard porous alumina film was employed as the reference sample. Both reference sample and test sample were installed at the center of the XY scanner on the same surface and were simultaneously imaged. The two images had the same lateral size, and thus the length of the test sample image could be accurately measured by counting the number of periodic features of the reference one. The XY block together with the XY scanner were next moved in the X direction for about 1.5 microm and a second pair of reference and test images were obtained by activating the scanner. In this way, a series of pairs of images were acquired and could be spliced into two wide-range reference and test images, respectively. Again, the two spliced images were of the same size and the length of test image was measured based on the reference one. This article presents a discussion about the structure and control of the DIU-AFM system. Some experiments were carried out on the system to demonstrate the method of length calculation and measurement. Experiments show a satisfactory result of wide-range length metrology based on the hexagonal features of the porous alumina with a periodic length of several tens of nanometers. Using this method the DIU-AFM is capable of realizing nanometer-order accuracy length metrology when covering a wide range from micron to several hundreds of microns, or even up to millimeter order.

  4. 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...

  5. Shear Bond Strength of Porcelain to a Base-Metal Compared to Zirconia Core

    Directory of Open Access Journals (Sweden)

    Abrisham SM

    2017-03-01

    Full Text Available Statement of Problem: Recent clinical results for Zirconia all-ceramic restorations have revealed that the fracture rate 6-15% of the Zirconia framework is so low and the core of Zirconia has high stability. However, chipping-off fractures of porcelain are the most common reason for failures of Zirconia in the fixed partial dentures. Objectives: The purpose of this study was to compare the shear bond strength (SBS of porcelain in the porcelain fused to metal and all-ceramic crowns with Zirconia core. Materials and Methods: Two groups were selected: porcelain fused to metal (PFM and porcelain fused to Zirconia (PFZ (n = 30.In the PFM group, a wax model (10 × 10 × 10mmwas used to cast metal base (Ni_Cr alloy. In the PFZ group, an acrylic cubic model (10 × 10 × 10mm was made as Zirconia model for scanning.15 cubic Zirconia samples were milled by CAD-CAM. The procedure of porcelain veneering was conducted by the conventional layering technique up to 2 mm thickness (2.5 × 2.5 × 2 mm. All specimens were stored in water for 48 hrs. Thermal cycling was conducted for 20000 cycles between 55°C and 5ºC alternatively for 30s.All samples were mounted in acrylic resin and the SBS test was performed, using a universal testing machine. The analysis of data was performed at a significance level of 0.05 using Kolmogorov-Smirnov and Mann-Whitney U-test. Results: Mean of SBS in PFM and PFZ was 24.57 and 20.88, respectively. The results of Mann-Whitney test showed that there was no statistically significant difference between the two groups of porcelain fused to metal and Zirconia in item shear bond strength (p = 0.455. Conclusions: There was no significant difference between the two groups of PFM and PFZ in the item SBS.

  6. Static hand gesture recognition based on finger root-center-angle and length weighted Mahalanobis distance

    Science.gov (United States)

    Chen, Xinghao; Shi, Chenbo; Liu, Bo

    2016-04-01

    Static hand gesture recognition (HGR) has drawn increasing attention in computer vision and human-computer interaction (HCI) recently because of its great potential. However, HGR is a challenging problem due to the variations of gestures. In this paper, we present a new framework for static hand gesture recognition. Firstly, the key joints of the hand, including the palm center, the fingertips and finger roots, are located. Secondly, we propose novel and discriminative features called root-center-angles to alleviate the influence of the variations of gestures. Thirdly, we design a distance metric called finger length weighted Mahalanobis distance (FLWMD) to measure the dissimilarity of the hand gestures. Experiments demonstrate the accuracy, efficiency and robustness of our proposed HGR framework.

  7. Uniform Coverage of Fibres over Open-contoured Freeform Structure Based on Arc-length Parameter

    Institute of Scientific and Technical Information of China (English)

    Wang Xiaoping; An Luling; Zhang Liyan; Zhou Laishui

    2008-01-01

    This article uses arc-length parameters for path planning to carry out robotic fibre placement (RFP) over open-contoured structures. This allows representing the initial path and offset points using an identical mathematical equation and computation by more simple arithmetic. With the help of classical differential geometry, the calculation of fiber-placing paths may be reduced to solution of ini-tial-value problems of first-order ordinary differential equations in the parametric domain (parametrically defined mould surface) or in 3D space (an implicitly defined mould surface), thereby significantly improving on the existing methods. Compared with the conven-tional methods, the proposed method, besides its computational simplicity, has a better error control mechanism in computing the initial path and offset points. Numerical experiments are also carried out to demonstrate the feasibility of the new method in composite forming processes and also its potential application in computer numerical control (CNC) machining, surface trim, and other industrial practices.

  8. Multi-classification of cell deformation based on object alignment and run length statistic.

    Science.gov (United States)

    Li, Heng; Liu, Zhiwen; An, Xing; Shi, Yonggang

    2014-01-01

    Cellular morphology is widely applied in digital pathology and is essential for improving our understanding of the basic physiological processes of organisms. One of the main issues of application is to develop efficient methods for cell deformation measurement. We propose an innovative indirect approach to analyze dynamic cell morphology in image sequences. The proposed approach considers both the cellular shape change and cytoplasm variation, and takes each frame in the image sequence into account. The cell deformation is measured by the minimum energy function of object alignment, which is invariant to object pose. Then an indirect analysis strategy is employed to overcome the limitation of gradual deformation by run length statistic. We demonstrate the power of the proposed approach with one application: multi-classification of cell deformation. Experimental results show that the proposed method is sensitive to the morphology variation and performs better than standard shape representation methods.

  9. A Field-length based refinement criterion for adaptive mesh simulations of the interstellar medium

    CERN Document Server

    Gressel, Oliver

    2009-01-01

    Adequate modelling of the multiphase interstellar medium requires optically thin radiative cooling, comprising an inherent thermal instability. The size of the occurring condensation and evaporation interfaces is determined by the so-called Field-length, which gives the dimension at which the instability is significantly damped by thermal conduction. Our aim is to study the relevance of conduction scale effects in the numerical modelling of a bistable medium and check the applicability of conventional and alternative adaptive mesh techniques. The low physical value of the thermal conduction within the ISM defines a multiscale problem, hence promoting the use of adaptive meshes. We here introduce a new refinement strategy that applies the Field condition by Koyama & Inutsuka as a refinement criterion. The described method is very similar to the Jeans criterion for gravitational instability by Truelove and efficiently allows to trace the unstable gas situated at the thermal interfaces. We present test compu...

  10. Experiment-Based Sensitivity Analysis of Scaled Carbon-Fiber-Reinforced Elastomeric Isolators in Bonded Applications

    Directory of Open Access Journals (Sweden)

    Farshad Hedayati Dezfuli

    2016-01-01

    Full Text Available Fiber-reinforced elastomeric isolators (FREIs are a new type of elastomeric base isolation systems. Producing FREIs in the form of long laminated pads and cutting them to the required size significantly reduces the time and cost of the manufacturing process. Due to the lack of adequate information on the performance of FREIs in bonded applications, the goal of this study is to assess the performance sensitivity of 1/4-scale carbon-FREIs based on the experimental tests. The scaled carbon-FREIs are manufactured using a fast cold-vulcanization process. The effect of several factors including the vertical pressure, the lateral cyclic rate, the number of rubber layers, and the thickness of carbon fiber-reinforced layers are explored on the cyclic behavior of rubber bearings. Results show that the effect of vertical pressure on the lateral response of base isolators is negligible. However, decreasing the cyclic loading rate increases the lateral flexibility and the damping capacity. Additionally, carbon fiber-reinforced layers can be considered as a minor source of energy dissipation.

  11. Is group singing special? Health, well-being and social bonds in community-based adult education classes.

    Science.gov (United States)

    Pearce, Eiluned; Launay, Jacques; Machin, Anna; Dunbar, Robin I M

    Evidence demonstrates that group singing improves health and well-being, but the precise mechanisms remain unknown. Given that cohesive social networks also positively influence health, we focus on the social aspects of singing, exploring whether improvements in health and well-being are mediated by stronger social bonds, both to the group as a whole (collective-bonding) and to individual classmates (relational-bonding). To do so, seven newly-formed community-based adult education classes (four singing, N=84, and three comparison classes studying creative writing or crafts, N=51) were followed over seven months. Self-report questionnaire data on mental and physical health, well-being, and social bonding were collected at Months 1, 3 and 7. We demonstrate that physical and mental health and satisfaction with life significantly improved over time in both conditions. Path analysis did not show any indirect effects via social bonding of Condition on health and well-being. However, higher collective-bonding at timepoint 3 significantly predicted increased flourishing, reduced anxiety and improved physical health independently of baseline levels. In contrast, relational-bonding showed no such effects, suggesting that it is feeling part of a group that particularly yields health and well-being benefits. Moreover, these results indicate that singing may not improve health and well-being more than other types of activities. Nonetheless, these findings encourage further work to refine our understanding of the social aspects of community-based adult education classes in promoting health, well-being and community cohesion.

  12. Solid-liquid state pressure bonding of Si3N4 ceramics with aluminum based alloys and its mechanism

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Solid-liquid state pressure bonding of Si3N4 ceramics with aluminum based alloys, which contain a small amount of intermetallic compounds Al3Ti or Al3Zr, was investigated. With this new method, the heat resistant properties of the bonding zone metal are improved, and the joints' strengths at high temperature is increased. The joints' shear strength at room temperature and at 600  ℃ reach 126~133  MPa and 32~34  MPa, respectively, with suitable bonding pressure. The reaction between aluminum and Si3N4 ceramics, which produces Al-Si-N-O type compounds is the dominant interfacial reaction, while the reactions between the second active element Ti or Zr in the aluminum based alloys and Si3N4 ceramics also occur to some extend.

  13. Bond Strength of Silorane- and Methacrylate-Based Composites to Resin-Modified Glass Ionomers

    Science.gov (United States)

    2012-01-13

    showed the vast majority of recurrent caries occur at the gingival 3 margins, and suggests the need for a better bond at the dentinal/restoration...Mine et al., 2010). Yaman et al. (2010) examined premolars marked for extraction due to orthodontics , bonded either Filtek Supreme XT with Adper

  14. Innovations in bonding to zirconia-based materials. Part II: focusing on chemical interactions

    NARCIS (Netherlands)

    M.N. Aboushelib; H. Mirmohamadi; J.P. Matinlinna; E. Kukk; H.F. Ounsi; Z. Salameh

    2009-01-01

    Objectives: The zirconia-resin bond strength was enhanced using novel engineered zirconia primers in combination with selective infiltration etching as a surface pre-treatment. The aim of this study was to evaluate the effect of artificial aging on the chemical stability of the established bond and

  15. Development and Characterization of the Bonding and Integration Technologies Needed for Fabricating Silicon Carbide Based Injector Components

    Science.gov (United States)

    Halbig,Michael C.; Singh, Mrityunjay

    2008-01-01

    Advanced ceramic bonding and integration technologies play a critical role in the fabrication and application of silicon carbide based components for a number of aerospace and ground based applications. One such application is a lean direct injector for a turbine engine to achieve low NOx emissions. Ceramic to ceramic diffusion bonding and ceramic to metal brazing technologies are being developed for this injector application. For the diffusion bonding technology, titanium interlayers (coatings and foils) were used to aid in the joining of silicon carbide (SiC) substrates. The influence of such variables as surface finish, interlayer thickness, and processing time were investigated. Electron microprobe analysis was used to identify the reaction formed phases. In the diffusion bonds, an intermediate phase, Ti5Si3Cx, formed that is thermally incompatible in its thermal expansion and caused thermal stresses and cracking during the processing cool-down. Thinner interlayers of pure titanium and/or longer processing times resulted in an optimized microstructure. Tensile tests on the joined materials resulted in strengths of 13-28 MPa depending on the SiC substrate material. Nondestructive evaluation using ultrasonic immersion showed well formed bonds. For the joining technology of brazing Kovar fuel tubes to silicon carbide, preliminary development of the joining approach has begun. Various technical issues and requirements for the injector application are addressed.

  16. Morphometric discrimination of wild from farmed Dybowski's frog (Rana dybowskii) based on hindlimb length

    Institute of Scientific and Technical Information of China (English)

    XIA Rui; HUANG Xiao-ming; YANG Shu-hui; XU Yan-chun; Ying Lu; Thomas D.Dahmer

    2011-01-01

    Commercial farming of anuran species that arc declining in the wild raises a need to discriminate wild from farmed frogs. We hypothesized wild frogs might have extended hindlimbs due to greater frequency or intensity of jumping relative to farmed frogs, highlighting a morphometric approach to discrimination of wild from farmed frogs using hindiimb length. In the present study, Dybowski's frog (Rana dybowskii) was used to test this hypothesis. We measured body mass (Mb)and hindlimb length (Lh) of 2-year old farmed frogs and wild frogs aged 2 to 5 years. Dybowski's frog demonstrated significant dimorphism in Mb and Lh. Mb was significantly greater among farmed 2-year old frogs in both sexes (p=0.000), while only among females w as Lh significantly greater for wild frogs (p=0.000). Lh/Mb was used as an index for origin discrimination to eliminate the influence of Mb due to variation of husbandry conditions among farms. Mean Lh/Mb for fanned frogs was significantly lower than for wild frogs (p=0.000) in the 2-year old age class.Discrimination correctly classified 84.4% of fanned and 96.3% of wild male frogs. Among females, 92.9% of farmed frogs and 90.1% wild frogs were correctly classified. The ovcrall correctness of classification was 92.1% and 90.8% for males and females, respectively. However, Lh/Mb revealed variation with age, resulting in reduced discriminative power for frogs ≥3 years old. We introduced a coefficient Ce to adjust the Lh/Mb of frogs ≥3 years to the level equivalent to 2-year frogs. Thc adjustment achieved 89.5% for overall correctness of origin for wild males and 92.4% for wild females ≥3 years old. These results show that Lh/Mb is an effective index to discriminate wild from fanned Dybowski's frog. Since the physical demands ofjumping are common among anurans, this index is also potentially applicable to other anuran species.

  17. A Base-Resistant Metalloporphyrin Metal–Organic Framework for C–H Bond Halogenation

    Energy Technology Data Exchange (ETDEWEB)

    Lv, Xiu-Liang [Beijing Univ. of Technology (China). College of Environmental and Energy Engineering, Beijing Key Lab. for Green Catalysis and Separation, and Dept. of Chemistry and Chemical Engineering; Wang, Kecheng [Texas A& M Univ., College Station, TX (United States). Dept. of Chemistry; Wang, Bin [Beijing Univ. of Technology (China). College of Environmental and Energy Engineering, Beijing Key Lab. for Green Catalysis and Separation, and Dept. of Chemistry and Chemical Engineering; Su, Jie [Stockholm Univ. (Sweden). Berzelii Centre EXSELENT on Porous Materials and Inorganic and Structural Chemistry, Dept. of Materials and; Zou, Xiaodong [Stockholm Univ. (Sweden). Berzelii Centre EXSELENT on Porous Materials and Inorganic and Structural Chemistry, Dept. of Materials and Environmental Chemistry; Xie, Yabo [Beijing Univ. of Technology (China). College of Environmental and Energy Engineering, Beijing Key Lab. for Green Catalysis and Separation, and Dept. of Chemistry and Chemical Engineering; Li, Jian-Rong [Beijing Univ. of Technology (China). College of Environmental and Energy Engineering, Beijing Key Lab. for Green Catalysis and Separation, and Dept. of Chemistry and Chemical Engineering; Zhou, Hong-Cai [Texas A& M Univ., College Station, TX (United States). Dept. of Chemistry

    2017-01-11

    A base-resistant porphyrin metal–organic framework (MOF), namely PCN-602 has been constructed with 12-connected [Ni8(OH)4(H2O)2Pz12] (Pz = pyrazolate) cluster and a newly designed pyrazolate-based porphyrin ligand, 5,10,15,20-tetrakis(4-(pyrazolate-4-yl)phenyl)porphyrin under the guidance of the reticular synthesis strategy. Besides its robustness in hydroxide solution, PCN-602 also shows excellent stability in aqueous solutions of F, CO32–, and PO43– ions. Interestingly, the Mn3+-porphyrinic PCN-602, as a recyclable MOF catalyst, presents high catalytic activity for the C–H bond halogenation reaction in a basic system, significantly outperforming its homogeneous counterpart. For the first time, a porphyrinic MOF was thus used as an efficient catalyst in a basic solution with coordinating anions, to the best of our knowledge.

  18. Bond Strengths of Silorane- and Methacrylate-Based Composites to Various Underlying Materials

    Directory of Open Access Journals (Sweden)

    Sezin Ozer

    2014-01-01

    Full Text Available Objective. To evaluate shear bond strength (SBS values of a methacrylate (FZ 250 and a silorane-based (FS resin composite to various underlying materials. Materials and Methods. A total of 80 samples were prepared with four different underlying materials; a flowable (FLC and a bulk-fill flowable composite (BFC, and a conventional (CGIC and resin modified glass-ionomer cement (RMGIC. These underlying materials were laminated plus to methacrylate or silorane-based resin composites (n=10. To evaluate the specimens SBS values were evaluated with a universal testing machine (cross-head speed; 1.0 mm/min. Statistical comparisons were carried out using two-way ANOVA and Tukey’s post hoc test with a significance level of P0.05. Conclusion. The use of FS in conjunction with any of the tested materials showed lower SBS than the FZ 250. Also, new low elastic modulus liner BFC presented slightly good interfacial adhesion so, the usage of BFC as an underlying material may be preferable for FZ 250.

  19. Structural and medium effects on the reactions of the cumyloxyl radical with intramolecular hydrogen bonded phenols. The interplay between hydrogen-bonding and acid-base interactions on the hydrogen atom transfer reactivity and selectivity.

    Science.gov (United States)

    Salamone, Michela; Amorati, Riccardo; Menichetti, Stefano; Viglianisi, Caterina; Bietti, Massimo

    2014-07-03

    A time-resolved kinetic study on the reactions of the cumyloxyl radical (CumO(•)) with intramolecularly hydrogen bonded 2-(1-piperidinylmethyl)phenol (1) and 4-methoxy-2-(1-piperidinylmethyl)phenol (2) and with 4-methoxy-3-(1-piperidinylmethyl)phenol (3) has been carried out. In acetonitrile, intramolecular hydrogen bonding protects the phenolic O-H of 1 and 2 from attack by CumO(•) and hydrogen atom transfer (HAT) exclusively occurs from the C-H bonds that are α to the piperidine nitrogen (α-C-H bonds). With 3 HAT from both the phenolic O-H and the α-C-H bonds is observed. In the presence of TFA or Mg(ClO4)2, protonation or Mg(2+) complexation of the piperidine nitrogen removes the intramolecular hydrogen bond in 1 and 2 and strongly deactivates the α-C-H bonds of the three substrates. Under these conditions, HAT to CumO(•) exclusively occurs from the phenolic O-H group of 1-3. These results clearly show that in these systems the interplay between intramolecular hydrogen bonding and Brønsted and Lewis acid-base interactions can drastically influence both the HAT reactivity and selectivity. The possible implications of these findings are discussed in the framework of the important role played by tyrosyl radicals in biological systems.

  20. Fracture model for predicting concrete cover-cracking induced by steel corrosion based on interface bond state

    Institute of Scientific and Technical Information of China (English)

    WANG Xian-li; ZHENG Jian-jun; WU Zhi-min

    2009-01-01

    Time-to-cracking of the concrete cover induced by the steel corrosion is one of the critical problems faced by engineers, operators and asset managers in making strategies for the maintenance and repairs of reinforced concrete (RC)structures affected by corrosion. In this paper, a theoretical model for predicting the time-to-cracking is derived by assuming the bond between the steel bar and the concrete as a linear combination of perfectly smooth and bonded. The model takes into account the characteristics of existing exiguous flaws and initial cracks in the concrete before the load acting on RC structures. The validity of the proposed model is preliminarily verified by comparing the obtained results with the available experimental results. A remarkable advantage of the proposed method is its application to the prediction of the service life of RC structures, made of the deformed steel bars as well as the round bars. By determining an experimental constant α, which is related to the interface bond state between the steel bar and the concrete, the service life of RC structures can be predicted using the proposed scheme. Analysis of major factors affecting the time-to-cracking demonstrates that the length of the initial crack affects the service life of RC structures significantly. Moreover, the larger cover thickness and the smaller diameter of the steel bar within a certain range are beneficial to prolonging the time-to-cracking.

  1. Mineral-Based Bonding of Carbon FRP to Strengthen Concrete Structures

    DEFF Research Database (Denmark)

    Täljsten, Björn; Blanksvärd, T.

    2007-01-01

    The advantages of fiber-reinforced polymer (FRP) -strengthening have been shown time and again during the last decade. Several thousand structures retrofitted with FRPs exist worldwide. There are various reasons why the retrofit is needed, but it is not uncommon for the demands on the structure...... therefore be strengthened before it can be used. Different methods to retrofit with FRPs also exist, such as bonding of plates or sheets, with their use of epoxy as the bonding agent being the commonality. Epoxy provides very good bond to concrete and is durable and resistant to most environments...

  2. EFFECT OF FLUORIDE-CONTAINING DESENSITIZING AGENTS ON THE BOND STRENGTH OF RESIN-BASED CEMENTS TO DENTIN

    Science.gov (United States)

    Saraç, Duygu; Külünk, Safak; Saraç, Y. Sinasi; Karakas, Özlem

    2009-01-01

    Objective: The objective of this study was to evaluate the effect of desensitizing agents containing different amounts of fluoride on the shear bond strength of a dual polymerized resin cement and a resin-modified glass ionomer cement (RMGIC) to dentin. Material and Methods: One hundred human molars were mounted in acrylic resin blocks and prepared until the dentin surface was exposed. The specimens were treated with one of four desensitizing agents: Bifluorid 12, Fluoridin, Thermoline and PrepEze. The remaining 20 specimens served as untreated controls. All groups were further divided into 2 subgroups in which a dual polymerized resin cement (Bifix QM) or a resin-modified glass ionomer cement (AVANTO) was used. The shear bond strength (MPa) was measured using a universal testing machine at a 0.5 mm/min crosshead speed. The data were analyzed statistically with a 2-way ANOVA, Tukey HSD test and regression analysis (α=0.05). The effect of the desensitizing agents on the dentin surface was examined by scanning electron microscopy. Results: The fluoride-containing desensitizing agents affected the bond strength of the resin-based cements to dentin (p<0.001). PrepEze showed the highest bond strength values in all groups (p<0.001). Conclusion: Regression analysis showed a reverse relation between bond strength values of resin cements to dentin and the amount of fluoride in the desensitizing agent (p<0.05). PMID:19936532

  3. Tensile bond strength of silicone-based soft denture liner to two chemically different denture base resins after various surface treatments.

    Science.gov (United States)

    Akin, Hakan; Tugut, Faik; Guney, Umit; Kirmali, Omer; Akar, Turker

    2013-01-01

    This study evaluated the effect of various surface treatments on the tensile bond strength of a silicone-based soft denture liner to two chemically different denture base resins, heat-cured polymethyl methacrylate (PMMA), and light-activated urethane dimethacrylate or Eclipse denture base resin. PMMA test specimens were fabricated and relined with a silicone-based soft denture liner (group AC). Eclipse test specimens were prepared according to the manufacturer's recommendation. Before they were relined with a silicone-based soft denture liner, each received one of three surface treatments: untreated (control, group EC), Eclipse bonding agent applied (group EB), and laser-irradiated (group EL). Tensile bond strength tests (crosshead speed = 5 mm/min) were performed for all specimens, and the results were analyzed using the analysis of variance followed by Tukey's test (p = 0.05). Eclipse denture base and PMMA resins presented similar bond strengths to the silicone-based soft denture liner. The highest mean force was observed in group EL specimens, and the tensile bond strengths in group EL were significantly different (p < 0.05) from those in the other groups.

  4. Comparative evaluation of tensile bond strength of silicone-based denture liners after thermocycling and surface treatment

    Directory of Open Access Journals (Sweden)

    Harsimran Kaur

    2015-01-01

    Full Text Available Purpose: To examine, evaluate, and compare the tensile bond strength of two silicone-based liners; one autopolymerizing and one heat cured, when treated with different chemical etchants to improve their adhesion with denture base resin. Materials and Methods: Hundred and sixty test specimens of heat-cured polymethyl methacrylate (PMMA were fabricated; out of which 80 specimens were tested for tensile bond strength after bonding it to autopolymerizing resilient liner (Ufigel P and rest 80 to heat-cured resilient liner (Molloplast B. Each main group was further divided into four subgroups of 20 specimens each, one to act as a control and three were subjected to surface treatment with different chemical etchants namely dichloromethane, MMA monomer, and chloroform. The two silicone-based denture liners were processed between 2 PMMA specimens (10 mm × 10 mm × 40 mm in the space provided by a spacer of 3 mm, thermocycled (5-55°C for 500 cycles, and then their tensile strength measurements were done in the universal testing machine. Results: One-way ANOVA technique showed a highly significant difference in the mean tensile bond strength values for all the groups. The Student′s t-test computed values of statistics for the compared groups were greater than the critical values both at 5% and at 1% levels. Conclusion: Surface treatment of denture base resin with chemical etchants prior to the application of silicone-based liner (Ufigel P and Molloplast-B increased the tensile bond strength. The increase was the highest with specimens subjected to 180 s of MMA surface treatment and the lowest with control group specimens.

  5. Adsorption of DNA on colloidal Ag nanoparticles: effects of nanoparticle surface charge, base content and length of DNA.

    Science.gov (United States)

    Abbasian, Sara; Moshaii, Ahmad; Nikkhah, Maryam; Farkhari, Nahid

    2014-04-01

    The adsorption of single and double stranded DNA on colloidal silver nanoparticles has been studied to investigate the effects of surface charge of the nanoparticles, the composition of the oligonucleotide and its length on the adsorption characteristics. The results explain that the nanoparticle surface charge is a key parameter determining the propensity of oligonucleotides to adsorb on nanoparticles. The adsorption also depends on the length and composition of oligonucleotide. The protective effects of both single and double stranded DNA against salt-induced aggregation dramatically increase as the DNA length increases. In contrast to other available reports, we observed that long oligonucleotides (single-stranded and double stranded) can well be adsorbed on the nanoparticles as the short ones leading to almost complete protection of nanoparticles against salt induced aggregation and hence are not suitable for the sensing applications. Finally, the light scattering from the Ag nanoparticles has been simulated and the results compared with the experiments. Our understanding should improve development of colorimetric assays for DNA detection based on aggregation of unmodified metallic nanoparticles.

  6. An amperometric chloramphenicol immunosensor based on cadmium sulfide nanoparticles modified-dendrimer bonded conducting polymer.

    Science.gov (United States)

    Kim, Dong-Min; Rahman, Md Aminur; Do, Minh Hien; Ban, Changill; Shim, Yoon-Bo

    2010-03-15

    An amperometric chloramphenicol (CAP) immunosensor was fabricated by covalently immobilizing anti-chloramphenicol acetyl transferase (anti-CAT) antibody on cadmium sulfide nanoparticles (CdS) modified-dendrimer that was bonded to the conducting polymer (poly 5, 2': 5', 2''-terthiophene-3'-carboxyl acid (poly-TTCA)) layer. The AuNPs, dendrimers, and CdS nanoparticles were deposited onto the polymer layer in order to enhance the sensitivity of the sensor probes. The particle sizes were determined using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The immobilization of dendrimers, CdS, and anti-CAT were confirmed using energy disruptive spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), and quartz crystal microbalance (QCM) techniques. The detection of CAP was based on the competitive immuno-interaction between the free- and labeled-CAP for active sites of the anti-CAT. Hydrazine was used as the label for CAP, and it electrochemically catalyzed the reduction of H(2)O(2) at -0.35 V vs. Ag/AgCl. Under optimized conditions, the proposed immunosensor exhibited a linear range of CAP detection between 50 pg/mL and 950 pg/mL, and the detection limit was 45 pg/mL. The immunosensor was examined in real meat samples for the analysis of CAP.

  7. Fault detection approach based on Bond Graph observers: Hydraulic System Case Study

    Directory of Open Access Journals (Sweden)

    Ghada Saoudi

    2016-10-01

    Full Text Available The present paper deals with a bond graph procedure to design graphical observers for fault detection purpose. First of all, a bond Graph approach to build a graphical proportional observer is shown. The estimators’ performance for fault detection purpose is improved using a residual sensitivity analysis to actuator, structural and parametric faults. For uncertain bond graph models in linear fractional transformation LFT, the method is extended to build a graphical proportional-integralPI observer more robust to the presence of parameter uncertainties. The proposed methods allows the computing of the gain matrix graphically using causal paths and loops on the bond graph model of the system. As application, the method is used over a hydraulic system. The simulation results show the dynamic behavior of system variables and the performance of the developed graphical observers

  8. Conciliatory Inductive Model Explaining the Origin of Changes in the η(2)-SiH Bond Length Caused by Presence of Strongly Electronegative Atoms X (X = F, Cl) in Cp(OC)2Mn[η(2)-H(SiH3-nXn)] (n = 0-3) Complexes.

    Science.gov (United States)

    Jabłoński, Mirosław

    2016-06-23

    Using three theoretical methods, QTAIM, IQA, and NCI, we analyze an influence of halogen atoms X (X = F, Cl) substituted at various positions in the -SiH3-nXn group on the charge density distribution within the η(2)-SiH bond and on the SiH bond energies in Cp(OC)2Mn[η(2)-H(SiH3-nXn)] complexes and isolated HSiH3-nXn molecules. It is shown that shortening of the η(2)-SiH bond in Cp(OC)2Mn[η(2)-H(SiH3-nXn)] complexes should be considered as a normal inductive result of halogenation. This η(2)-SiH bond's compression may, however, be overcome by a predominant elongation resulting from a contingent presence of a halogen atom at position trans to the η(2)-SiH bond. This trans effect is particularly large for bulky and highly polarizable chlorine. Moreover, peculiar properties of the trans chlorine atom are manifested in several ways. To explain the origin of all the observed changes in both the length and the electron charge distribution of the η(2)-SiH bond in investigated Cp(OC)2Mn[η(2)-H(SiH3-nXn)] complexes a new model, called the Conciliatory Inductive Model, is being proposed.

  9. A computational approach for the annotation of hydrogen-bonded base interactions in crystallographic structures of the ribozymes

    Energy Technology Data Exchange (ETDEWEB)

    Hamdani, Hazrina Yusof, E-mail: hazrina@mfrlab.org [School of Biosciences and Biotechnology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi (Malaysia); Advanced Medical and Dental Institute, Universiti Sains Malaysia, Bertam, Kepala Batas (Malaysia); Artymiuk, Peter J., E-mail: p.artymiuk@sheffield.ac.uk [Dept. of Molecular Biology and Biotechnology, Firth Court, University of Sheffield, S10 T2N Sheffield (United Kingdom); Firdaus-Raih, Mohd, E-mail: firdaus@mfrlab.org [School of Biosciences and Biotechnology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi (Malaysia)

    2015-09-25

    A fundamental understanding of the atomic level interactions in ribonucleic acid (RNA) and how they contribute towards RNA architecture is an important knowledge platform to develop through the discovery of motifs from simple arrangements base pairs, to more complex arrangements such as triples and larger patterns involving non-standard interactions. The network of hydrogen bond interactions is important in connecting bases to form potential tertiary motifs. Therefore, there is an urgent need for the development of automated methods for annotating RNA 3D structures based on hydrogen bond interactions. COnnection tables Graphs for Nucleic ACids (COGNAC) is automated annotation system using graph theoretical approaches that has been developed for the identification of RNA 3D motifs. This program searches for patterns in the unbroken networks of hydrogen bonds for RNA structures and capable of annotating base pairs and higher-order base interactions, which ranges from triples to sextuples. COGNAC was able to discover 22 out of 32 quadruples occurrences of the Haloarcula marismortui large ribosomal subunit (PDB ID: 1FFK) and two out of three occurrences of quintuple interaction reported by the non-canonical interactions in RNA (NCIR) database. These and several other interactions of interest will be discussed in this paper. These examples demonstrate that the COGNAC program can serve as an automated annotation system that can be used to annotate conserved base-base interactions and could be added as additional information to established RNA secondary structure prediction methods.

  10. 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

  11. An Efficient Key-Policy Attribute-Based Encryption Scheme with Constant Ciphertext Length

    Directory of Open Access Journals (Sweden)

    Changji Wang

    2013-01-01

    Full Text Available There is an acceleration of adoption of cloud computing among enterprises. However, moving the infrastructure and sensitive data from trusted domain of the data owner to public cloud will pose severe security and privacy risks. Attribute-based encryption (ABE is a new cryptographic primitive which provides a promising tool for addressing the problem of secure and fine-grained data sharing and decentralized access control. Key-policy attribute-based encryption (KP-ABE is an important type of ABE, which enables senders to encrypt messages under a set of attributes and private keys are associated with access structures that specify which ciphertexts the key holder will be allowed to decrypt. In most existing KP-ABE scheme, the ciphertext size grows linearly with the number of attributes embedded in ciphertext. In this paper, we propose a new KP-ABE construction with constant ciphertext size. In our construction, the access policy can be expressed as any monotone access structure. Meanwhile, the ciphertext size is independent of the number of ciphertext attributes, and the number of bilinear pairing evaluations is reduced to a constant. We prove that our scheme is semantically secure in the selective-set model based on the general Diffie-Hellman exponent assumption.

  12. Kekulé-based Valence Bond Model.Ⅱ. Diels-Alder Reactivity of Polycyclic Aromatic Hydrocarbons

    Institute of Scientific and Technical Information of China (English)

    MA,Jing(马晶); LI,Shu-Hua(黎书华); JIANG,Yuan-Sheng(江元生)

    2002-01-01

    The Kekule-based valence bond ( VB ) method was employed to study the ground state properties of 52 polycyclic aromatic hydrocarbons. The reactivity indices defined upon our VB calculations were demonstrated to be capable of quantitatively interpreting the secnd order rate constants of the Diels-Alder reactions. The qualitative trends of the reactivities of many homologous series can be also explained based on the local aromaticity index defined in this work.

  13. The effect of alkyl chain length on the level of capping of silicon nanoparticles produced by a one-pot synthesis route based on the chemical reduction of micelle

    Science.gov (United States)

    Ashby, Shane P.; Thomas, Jason A.; Coxon, Paul R.; Bilton, Matthew; Brydson, Rik; Pennycook, Timothy J.; Chao, Yimin

    2013-02-01

    Silicon nanoparticles (SiNPs) can be synthesized by a variety of methods. In many cases these routines are non-scalable with low product yields or employ toxic reagents. One way to overcome these drawbacks is to use one-pot synthesis based on the chemical reduction of micelles. In the following study trichloroalkylsilanes of differing chain lengths were used as a surfactant, and the level of capping, surface bonding and size of the nanoparticles formed has been investigated. FTIR results show that the degree of alkyl capping for SiNPs with different capping layers was constant, although SiNPs bound with shorter chains display a much higher level of Si-O owing to the reaction of the ethanol used in the method with uncapped sites on the particle. SiNPs with longer chain length capping show a sharp Si-H peak on the FTIR, these were heated at reflux with the corresponding 1-alkene to fully cap these particles, resulting in a reduction/disappearance of this peak with a minimal change in the intensity of the Si-O peak. Other techniques used to analyze the surface bonding and composition, XPS, 1H-NMR, and TEM/EDX, show that alkyl-capped SiNPs have been produced using this method. The optical properties showed no significant changes between the different capped SiNPs.

  14. Phosphoric acid-etching promotes bond strength and formation of acid-base resistant zone on enamel.

    Science.gov (United States)

    Li, N; Nikaido, T; Alireza, S; Takagaki, T; Chen, J-H; Tagami, J

    2013-01-01

    This study examined the effect of phosphoric acid (PA) etching on the bond strength and acid-base resistant zone (ABRZ) formation of a two-step self-etching adhesive (SEA) system to enamel. An etch-and-rinse adhesive (EAR) system Single Bond (SB) and a two-step SEA system Clearfil SE Bond (SE) were used. Human teeth were randomly divided into four groups according to different adhesive treatments: 1) SB; 2) SE; 3) 35% PA etching→SE primer→SE adhesive (PA/SEp+a); (4) 35% PA etching→SE adhesive (PA/SEa). Microshear bond strength to enamel was measured and then statistically analyzed using one-way analysis of variance and the Tukey honestly significant difference test. The failure mode was recorded and analyzed by χ( 2 ) test. The etching pattern of the enamel surface was observed with scanning electron microscope (SEM). The bonded interface was exposed to a demineralizing solution (pH=4.5) for 4.5 hours and then 5% sodium hypochlorite with ultrasonication for 30 minutes. After argon-ion etching, the interfacial ultrastructure was observed using SEM. The microshear bond strength to enamel of the SE group was significantly lower (p<0.05) than that of the three PA-etched groups, although the latter three were not significantly different from one another. The ABRZ was detected in all the groups. In morphological observation, the ABRZ in the three PA-etched groups were obviously thicker compared with the SE group with an irregular wave-shaped edge.

  15. Pnicogen bonds: a theoretical study based on the Laplacian of electron density.

    Science.gov (United States)

    Eskandari, K; Mahmoodabadi, N

    2013-12-01

    Although, most of the authors classify the pnicogen bonds as σ-hole bonding, there are some evidence that show they do not require any positive electrostatic potential around interacting molecules. In this work, the Laplacian of electron density is used to study pnicogen bonds in different dimer and trimer complexes. It is shown that the noncovalent P···P, P···N, and N···N bonds can be categorized as lump-hole interactions; a region of charge depletion and excess kinetics energy (hole) in the valence shell charge concentration (VSCC) of pnicogen atom combines with a region of charge concentration and excess potential energy (lump) in the VSCC of another molecule and form a pnicogen bond. In fact, since the full quantum potential (according to the local statement of virial theorem) has been used in the definition of the Laplacian, the lump-hole concept is more useful than the σ-hole in which the electrostatic part of potential is only considered. It is shown that the existence of hole in the VSCC of pnicogen atom is responsible for formation and (in the absence of other interactions) geometry of pnicogen bonded complexes. Because there is (at least) one hole in their VSCC, the pnicogen atoms in PH3, PH2F, H2C═PH, H2C═PF, and NH2F can engage in direct pnicogen-pnicogen interactions. However, the VSCC of nitrogen atom in the NH3 is devoid of hole and hence cannot act as an electron acceptor in pnicogen-bonded complexes.

  16. Mapping Optimal Charge Density and Length of ROMP-Based PTDMs for siRNA Internalization.

    Science.gov (United States)

    Caffrey, Leah M; deRonde, Brittany M; Minter, Lisa M; Tew, Gregory N

    2016-10-10

    A fundamental understanding of how polymer structure impacts internalization and delivery of biologically relevant cargoes, particularly small interfering ribonucleic acid (siRNA), is of critical importance to the successful design of improved delivery reagents. Herein we report the use of ring-opening metathesis polymerization (ROMP) methods to synthesize two series of guanidinium-rich protein transduction domain mimics (PTDMs): one based on an imide scaffold that contains one guanidinium moiety per repeat unit, and another based on a diester scaffold that contains two guanidinium moieties per repeat unit. By varying both the degree of polymerization and, in effect, the relative number of cationic charges in each PTDM, the performances of the two ROMP backbones for siRNA internalization were evaluated and compared. Internalization of fluorescently labeled siRNA into Jurkat T cells demonstrated that fluorescein isothiocyanate (FITC)-siRNA internalization had a charge content dependence, with PTDMs containing approximately 40 to 60 cationic charges facilitating the most internalization. Despite this charge content dependence, the imide scaffold yielded much lower viabilities in Jurkat T cells than the corresponding diester PTDMs with similar numbers of cationic charges, suggesting that the diester scaffold is preferred for siRNA internalization and delivery applications. These developments will not only improve our understanding of the structural factors necessary for optimal siRNA internalization, but will also guide the future development of optimized PTDMs for siRNA internalization and delivery.

  17. A comparison of shear bond strength of ceramic and resin denture teeth on different acrylic resin bases.

    Science.gov (United States)

    Corsalini, Massimo; Di Venere, Daniela; Pettini, Francesco; Stefanachi, Gianluca; Catapano, Santo; Boccaccio, Antonio; Lamberti, Luciano; Pappalettere, Carmine; Carossa, Stefano

    2014-01-01

    The purpose of this study is to compare the shear bond strength of different resin bases and artificial teeth made of ceramic or acrylic resin materials and whether tooth-base interface may be treated with aluminium oxide sandblasting. Experimental measurements were carried on 80 specimens consisting of a cylinder of acrylic resin into which a single tooth is inserted. An ad hoc metallic frame was realized to measure the shear bond strength at the tooth-base interface. A complete factorial plan was designed and a three-way ANalysis Of VAriance (ANOVA) was carried out to investigate if shear bond strength is affected by the following factors: (i) tooth material (ceramic or resin); (ii) base material (self-curing or thermal-curing resin); (iii) presence or absence of aluminium oxide sandblasting treatment at the tooth-base interface. Tukey post hoc test was also conducted to evaluate any statistically significant difference between shear strength values measured for the dif-ferently prepared samples. It was found from ANOVA that the above mentioned factors all affect shear strength. Furthermore, post hoc analysis indi-cated that there are statistically significant differences (p-value=0.000) between measured shear strength values for: (i) teeth made of ceramic material vs. teeth made of acrylic resin material; (ii) bases made of self-curing resin vs. thermal-curing resin; (iii) specimens treated with aluminium oxide sandblasting vs. untreated specimens. Shear strength values measured for acryl-ic resin teeth were on average 70% higher than those measured for ceramic teeth. The shear bond strength was maximized by preparing samples with thermal-curing resin bases and resin teeth submitted to aluminium oxide sandblasting.

  18. The quantum nature of the hydrogen bond: insight from path-integral molecular dynamics

    Science.gov (United States)

    Walker, Brent; Li, Xin-Zheng; Michaelides, Angelos

    2011-03-01

    Hydrogen (H) bonds are weak, generally intermolecular bonds, that hold together much of soft matter, the condensed phases of water, network liquids, and many ferroelectric crystals. The small mass of H means H-bonds are inherently quantum mechanical; effects such as zero point motion and tunneling should be considered, although often are not. In particular, a consistent picture of quantum nuclear effects on the strength of H-bonds and consequently the structure of H-bonded systems is still absent. Here, we report ab initio path-integral molecular dynamics studies on the quantum nature of the H-bond. Systematic examination of a range of H-bonded systems shows that quantum nuclei weaken weak H-bonds but strengthen relatively strong ones. This correlation arises from a competition between anharmonic intermolecular bond bending and intramolecular bond stretching. A simple rule of thumb enables predictions to be made for H-bonded bonded materials in general with merely classical knowledge (e.g. H-bond strength or H-bond length). Our work rationalizes the contrasting influence of quantum nuclear dynamics on a wide variety of materials, including liquid water and HF, and highlights the need for flexible molecules in force-field based studies of quantum nuclear dynamics.

  19. Research on Average Length of Stay based on Factor Analysis%基于因子分析的医院平均住院日研究

    Institute of Scientific and Technical Information of China (English)

    项小婵; 陈漫漫; 张智品

    2016-01-01

    The average length of stay is one of the sensitive indicators for medical quality and work efficiency. With medical record analysis and questionnaire, the influencing factors of average length of stay were screened out, which was processed with factor analysis and ranked according to their importance. Based on factor analysis results, main of influencing factors of average length of stay were analyzed and discussed and the management measures and policy recommendations were put forward so as to improve medical quality.

  20. Constant harvest rate for the Pacific sardine (Sardinops caeruleus) fishery in the Gulf of California based on catchability-at-length estimations

    OpenAIRE

    2009-01-01

    Constant harvest rate as a management strategy for the Pacific sardine (Sardinops caeruleus) fishery in the Gulf of California is supported by an analysis of variations in the catchability coefficient (q), stock abundance and commercial catch. Catchability was analyzed based on population length-structured data standard length (SL), expressed as CPUE, for 26 fishing seasons (1972-1973 to 1997-1998). We used a deterministic model of catchability to estimate the catchability-at-length assuming ...

  1. Application of bonding system as a sub-base material following electrosurgical pulpotomy treatment in primary teeth: a novel technique

    Directory of Open Access Journals (Sweden)

    Alireza Sarraf Shirazi

    2009-05-01

    Full Text Available "nCarious primary teeth are still a great problem in many countries. Maintaining these teeth, which play a significant role in chewing, guiding the permanent teeth to erupt normally and keeping the ideal dental arch size, is very important. The most common treatment of the deep carious primary teeth is pulpotomy. Many techniques and sub-base materials have been suggested for this purpose. "nAll traditional sub-base materials have been found to have different percentages of failure. Bonding systems are widely used in dentistry for tooth restoration. Their greatest advantage is providing better seal in the tooth-restoration interface, which is the primary goal in restorative dentistry.  The authors' suggestion is to use these materials as a sub-base agent subsequent to the electrosurgical pulpotomy technique. Bonding systems are easy to use, time efficient, biocompatible, do not need sealing pressure, and additionally provide an ideal seal.

  2. Research on Au-Al bonding properties based on a thermal shock environment

    Institute of Scientific and Technical Information of China (English)

    ZHOU Jicheng; YAN Qinyun; YANG Dan; HUANG Yun; JIANG Qinming

    2007-01-01

    The thermal shock experiment of Au-Al bonding has been carried out.The mechanical characteristics,structure morphology and electrical characteristics degradation mechanism have also been researched.No cracks were observed in the bonding interface,and the bonding ioints also showed good mechanical characteristics with pull stress of 3.0 to 12.0 g.Due to high temperature,the Au-Al intermetallic compound Au5Al2 with high resistibility was formed,which ultimately led to electrical failure.For the samples that were fabricated on the basis of the present technique,the bonding reliability has been evaluated.It has been found that the lifespan rule obeys the Weibull distribution,and at a high temperature of 150℃ under 95%confidence level,the estimated results are η=547 h,m=3.83.In a room temperature environment,the Au-Al bonding samples' lifespan has also been predicted on the basis of the rule of reliability evaluation.The result shows that the lifespan is about 20 years,while the reliability degree is 90%.

  3. Irreversible bonding of polyimide and polydimethylsiloxane (PDMS) based on a thiol-epoxy click reaction

    Science.gov (United States)

    Hoang, Michelle V.; Chung, Hyun-Joong; Elias, Anastasia L.

    2016-10-01

    Polyimide is one of the most popular substrate materials for the microfabrication of flexible electronics, while polydimethylsiloxane (PDMS) is the most widely used stretchable substrate/encapsulant material. These two polymers are essential in fabricating devices for microfluidics, bioelectronics, and the internet of things; bonding these materials together is a crucial challenge. In this work, we employ click chemistry at room temperature to irreversibly bond polyimide and PDMS through thiol-epoxy bonds using two different methods. In the first method, we functionalize the surfaces of the PDMS and polyimide substrates with mercaptosilanes and epoxysilanes, respectively, for the formation of a thiol-epoxy bond in the click reaction. In the second method, we functionalize one or both surfaces with mercaptosilane and introduce an epoxy adhesive layer between the two surfaces. When the surfaces are bonded using the epoxy adhesive without any surface functionalization, an extremely small peel strength (0.3 N mm-1 (method 2) are observed, and failure occurs by tearing of the PDMS layer. We envision that the novel processing route employing click chemistry can be utilized in various cases of stretchable and flexible device fabrication.

  4. Functional and expression analyses of transcripts based on full-length cDNAs of Sorghum bicolor.

    Science.gov (United States)

    Shimada, Setsuko; Makita, Yuko; Kuriyama-Kondou, Tomoko; Kawashima, Mika; Mochizuki, Yoshiki; Hirakawa, Hideki; Sato, Shusei; Toyoda, Tetsuro; Matsui, Minami

    2015-12-01

    Sorghum bicolor is one of the most important crops for food and bioethanol production. Its small diploid genome and resistance to environmental stress make sorghum an attractive model for studying the functional genomics of the Saccharinae and other C4 grasses. We analyzed the domain-based functional annotation of the cDNAs using the gene ontology (GO) categories for molecular function to characterize all the genes cloned in the full-length cDNA library of sorghum. The sorghum cDNA library successfully captured a wide range of cDNA-encoded proteins with various functions. To characterize the protein function of newly identified cDNAs, a search of their deduced domains and comparative analyses in the Oryza sativa and Zea mays genomes were carried out. Furthermore, genes on the sense strand corresponding to antisense transcripts were classified based on the GO of molecular function. To add more information about these genes, we have analyzed the expression profiles using RNA-Seq of three tissues (spikelet, seed and stem) during the starch-filling phase. We performed functional analysis of tissue-specific genes and expression analysis of genes of starch biosynthesis enzymes. This functional analysis of sorghum full-length cDNAs and the transcriptome information will facilitate further analysis of the Saccharinae and grass families.

  5. A new model for prediction of the age of onset and penetrance for Huntington's disease based on CAG length.

    Science.gov (United States)

    Langbehn, D R; Brinkman, R R; Falush, D; Paulsen, J S; Hayden, M R

    2004-04-01

    Huntington's disease (HD) is a neurodegenerative disorder caused by an unstable CAG repeat. For patients at risk, participating in predictive testing and learning of having CAG expansion, a major unanswered question shifts from "Will I get HD?" to "When will it manifest?" Using the largest cohort of HD patients analyzed to date (2913 individuals from 40 centers worldwide), we developed a parametric survival model based on CAG repeat length to predict the probability of neurological disease onset (based on motor neurological symptoms rather than psychiatric onset) at different ages for individual patients. We provide estimated probabilities of onset associated with CAG repeats between 36 and 56 for individuals of any age with narrow confidence intervals. For example, our model predicts a 91% chance that a 40-year-old individual with 42 repeats will have onset by the age of 65, with a 95% confidence interval from 90 to 93%. This model also defines the variability in HD onset that is not attributable to CAG length and provides information concerning CAG-related penetrance rates.

  6. Oligomers Based on a Weak Hydrogen Bond Network: the Rotational Spectrum of the Tetramer of Difluoromethane

    Science.gov (United States)

    Feng, Gang; Evangelisti, Luca; Caminati, Walther; Cacelli, Ivo; Carbonaro, Laura; Prampolini, Giacomo

    2013-06-01

    Following the investigation of the rotational spectra of three conformers (so-called ``book'', ``prism'' and ``cage'') of the water hexamer, and of some other water oligomers, we report here the rotational spectrum of the tetramer of a freon molecule. The pulse jet Fourier transform microwave (pj-FTMW) spectrum of an isomer of the difluoromethane tetramer has been assigned. This molecular system is made of units of a relatively heavy asymmetric rotor, held together by a network of weak hydrogen bonds. The search of the rotational spectrum has been based on a high-level reference method, the CCSD(T)/CBS protocol. It is interesting to outline that the rotational spectrum of the water tetramer was not observed, probably because the minimum energy structures of this oligomer is effectively nonpolar in its ground states, or because of high energy tunnelling splittings. The rotational spectra of the monomer, dimer, trimer and tetramer of difluoromethane have been assigned in 1952, 1999, 2007, and 2013 (present work), with a decreasing time spacing between the various steps, looking then promising for a continuous and rapid extension of the size limits of molecular systems accessible to MW spectroscopy. C. Pérez, M. T. Muckle, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, B. H. Pate, Science {336} (2012) 897. D. R. Lide, Jr., J. Am. Chem. Soc. {74} (1952) 3548. W. Caminati, S. Melandri, P. Moreschini, P. G. Favero, Angew. Chem. Int. Ed. {38} (1999) 2924. S. Blanco, S. Melandri, P. Ottaviani, W. Caminati, J. Am. Chem. Soc. {129} (2007) 2700.

  7. Evaluation on the detection limit of blood hemoglobin using photolepthysmography based on path-length optimization

    Science.gov (United States)

    Sun, Di; Guo, Chao; Zhang, Ziyang; Han, Tongshuai; Liu, Jin

    2016-10-01

    The blood hemoglobin concentration's (BHC) measurement using Photoplethysmography (PPG), which gets blood absorption to near infrared light from the instantaneous pulse of transmitted light intensity, has not been applied to the clinical use due to the non-enough precision. The main challenge might be caused of the non-enough stable pulse signal when it's very weak and it often varies in different human bodies or in the same body with different physiological states. We evaluated the detection limit of BHC using PPG as the measurement precision level, which can be considered as a best precision result because we got the relative stable subject's pulse signals recorded by using a spectrometer with high signal-to-noise ratio (SNR) level, which is about 30000:1 in short term. Moreover, we optimized the used pathlength using the theory based on optimum pathlength to get a better sensitivity to the absorption variation in blood. The best detection limit was evaluated as about 1 g/L for BHC, and the best SNR of pulse for in vivo measurement was about 2000:1 at 1130 and 1250 nm. Meanwhile, we conclude that the SNR of pulse signal should be better than 400:1 when the required detection limit is set to 5 g/L. Our result would be a good reference to the BHC measurement to get a desired BHC measurement precision of real application.

  8. The effect of shape, length and diameter of implants on primary stability based on resonance frequency analysis

    Directory of Open Access Journals (Sweden)

    Hamidreza Barikani

    2014-01-01

    Full Text Available Background: The aim of this in vitro study was to evaluate the effect of shape, diameter and length of implants on their primary stability based on resonance frequency analysis. Materials and Methods: Replace select tapered and Branemark MK III implants were selected. Each of these two selected groups was divided into nine subgroups based on the implant length (IL (short, medium and long and the implant diameter (ID (narrow platform [NP], regular platform [RP] and wide platform [WP]. Five implants were assigned to each of the nine subgroups. Implants were placed in artificial bone blocks with bone quality similar to D3 bone. Immediately after the implant placement, its primary stability was measured using Osstell Mentor equipment. T-test and Tukey′s honest significant difference Post hoc were performed for data analysis. Statistical significance was defined at P < 0.05. Results: Replace select system showed significantly higher primary stability compared to the Branemark system, when using the short implants for all three diameters (P ≤ 0.004. However, in medium length implants there were no significant differences between the two implant systems (P ≥ 0.31. In long implants, only when the NP and RP implants were used, the Replace Select system showed significantly higher primary stability compared to the Branemark system (P = 0.000. In the replace select system, long implants had a significantly higher primary stability compared to medium and short length implants (P ≤ 0.003. In the NP and RP Branemark implants, short implants showed significantly lower primary stability compared to medium and long implants (P ≤ 0.002. However, in WP Branemark implants, primary stability increased significantly with increasing the IL from short to medium and from medium to long (P = 0.000. There were also significant differences between NP and the two other wider implants in both systems (P = 0.000. Conclusion: The use of tapered implants is

  9. Theoretical design and simulation of supramolecular polymer unit based on multiple hydrogen bonds.

    Science.gov (United States)

    Shi, Haijie; Wang, Fengdi; Chen, Wei; Tang, Shuwei; Zhang, Wanqiao; Li, Wenliang; Sun, Hao; Zhang, Jingping; Wang, Rongshun

    2015-06-01

    The heterocyclic urea of deazapterin (DeAPa) and its protomeric conformers (b, c) with different substituents are selected as the building block for a series of dimers in different configurations. The stabilities of all dimers in various conditions have been investigated by density functional theory. Homodimer of b has more stability than other dimers. Topological analyses certify the coexistence of intermolecular with intramolecular H-bonds. Investigations into frequency demonstrate that all H-bonds show an evident red shift in their stretching vibrational frequencies. Electron donating substituents can provide favorable free energies of the dimer. Solvent effect computations suggest that the dimerization can be favored in weakly polar solvents, such as toluene and chloroform. UV-visible spectra exhibit obvious difference of maximum absorption wavelengths between monomers and dimers, thus may have potential applications for identifying intermolecular H-bonds and calculating association constant of DeAP equilibrium systems in experiments.

  10. Lamb wave based active damage identification in adhesively bonded composite lap joints

    Science.gov (United States)

    Jolly, Prateek

    Bonding composite structures using adhesives offers several advantages over mechanical fastening such as better flow stress, weight saving, improved fatigue resistance and the ability to join dissimilar structures. The hesitation to adopt adhesively bonded composite joints stems from the lack of knowledge regarding damage initiation and propagation mechanisms within the joint. A means of overcoming this hesitation is to continuously monitor damage in the joint. This study proposes a methodology to conduct structural health monitoring (SHM) of an adhesively bonded composite lap joint using acoustic, guided Lamb waves by detecting, locating and predicting the size of damage. Finite element modeling of a joint in both 2D and 3D is used to test the feasibility of the proposed damage triangulation technique. Experimental validation of the methodology is conducted by detecting the presence, location and size of inflicted damage with the use of tuned guided Lamb waves.

  11. A novel wavelet based approach for near lossless image compression using modified duplicate free run length coding

    Directory of Open Access Journals (Sweden)

    Pacha Sreenivasulu

    2014-12-01

    Full Text Available In this paper we are presenting a three-stage near lossless image compression scheme. It belongs to the class of lossless coding which consists of wavelet based decomposition followed by modified duplicate free run-length coding. We go for the selection of optimum bit rate to guarantee minimum MSE (mean square error, high PSNR (peak signal to noise ratio and also ensure that time required for computation is very less unlike other compression schemes. Hence we propose 'A wavelet based novel approach for near lossless image compression'. Which is very much useful for real time applications and is also compared with EZW, SPIHT, SOFM and the proposed method is out performed.

  12. The transfection efficiency of calix[4]arene-based lipids: the role of the alkyl chain length.

    Science.gov (United States)

    Mochizuki, Shinichi; Nishina, Koichi; Fujii, Shota; Sakurai, Kazuo

    2015-02-01

    The size, surface charge, and microstructure of lipoplexes comprising cationic lipids and nucleic acids are important factors for transfection efficiency. As these properties are largely determined by the cationic lipids used, a number of studies on the relationship between cationic lipids and the transfection efficiency have been reported. Among the many cationic lipids, lipids with multivalent cationic head groups are expected to be potent transfection reagents. Here, we prepared calix[4]arene-based lipids with different alkyl chain lengths from C3 to C15 and evaluated the relationship between the alkyl chain length and the transfection efficiency. C6 lipoplexes exhibited the highest transfection efficiency among all lipoplexes. The gene expression with C9 and C12 lipoplexes was slightly lower than that with C6 lipoplexes. C3 lipoplexes hardly induced gene expression, while C15 lipoplexes exhibited no complexation with plasmid DNA. Although all lipoplexes exhibited nearly identical characteristics, they exhibited different behaviours in terms of the interactions between the lipoplexes and anionic micelles comprising phosphatidylserine, a model of endosomal vehicle. After mixing with phosphatidylserine micelles, C6 lipoplexes released the bound plasmid DNA at pH 5 but not at pH 7, indicating that they can interact with the late endosomal membrane after being incorporated into cells. No plasmid DNA was released from C9 or C12 lipoplexes at either pH values. Thus, the alkyl chain length of cationic lipids is related to their interaction with the endosomal compartment and can provide a basis for the design of novel transfection reagents.

  13. Evaluation of bond strength of silorane and methacrylate based restorative systems to dentin using different cavity models

    Directory of Open Access Journals (Sweden)

    Stephano Zerlottini Isaac

    2013-09-01

    Full Text Available OBJECTIVE: The aim of this in vitro study was to evaluate the microtensile bond strength (µTBS to dentin of two different restorative systems: silorane-based (P90, and methacrylate-based (P60, using two cavity models. MATERIAL AND METHODS: Occlusal enamel of 40 human third molars was removed to expose flat dentin surface. Class I cavities with 4 mm mesial-distal width, 3 mm buccal-lingual width and 3 mm depth (C-factor=4.5 were prepared in 20 teeth, which were divided into two groups (n=10 restored with P60 and P90, bulk-filled after dentin treatment according to manufacturer's instructions. Flat buccal dentin surfaces were prepared in the 20 remaining teeth (C-factor=0.2 and restored with resin blocks measuring 4x3x3 mm using the two restorative systems (n=10. The teeth were sectioned into samples with area between 0.85 and 1.25 mm2 that were submitted to µTBS testing, using a universal testing machine (EMIC at speed of 0.5 mm/min. Fractured specimens were analyzed under stereomicroscope and categorized according to fracture pattern. Data were analyzed using ANOVA and Tukey Kramer tests. RESULTS: For flat surfaces, P60 obtained higher bond strength values compared with P90. However, for Class I cavities, P60 showed significant reduction in bond strength (p0.05, or between Class I Cavity and Flat Surface group, considering P90 restorative system (p>0.05. Regarding fracture pattern, there was no statistical difference among groups (p=0.0713 and 56.3% of the fractures were adhesive. CONCLUSION: It was concluded that methacrylate-based composite µTBS was influenced by cavity models, and the use of silorane-based composite led to similar bond strength values compared to the methacrylate-based composite in cavities with high C-factor.

  14. Effect of silica coating combined to a MDP-based primer on the resin bond to Y-TZP ceramic.

    Science.gov (United States)

    May, Liliana Gressler; Passos, Sheila Pestana; Capelli, Diana Barca; Ozcan, Mutlu; Bottino, Marco Antonio; Valandro, Luiz Felipe

    2010-10-01

    The aim of this study was to evaluate the influence of silica coating and 10-methacryloyloxydecyl dihydrogen phosphate (MDP)-based primer applications upon the bonding durability of a MDP-based resin cement to a yttrium stabilized tetragonal zirconia (Y-TZP) ceramic. Ninety-six Y-TZP tabs were embedded in an acrylic resin (free surface for adhesion: 5 × 5 mm(2)), ground finished and randomly divided into four groups (N = 24) according to the ceramic surface conditioning: (1) cleaning with isopropanol (ALC); (2) ALC + phosphoric acid etching + MDP-based primer application (MDP-primer); (3) silica coating + 3-methacryloyloxypropyl trimethoxysilane (MPS)-based coupling agent application (SiO2 + MPS-Sil); and (4) SiO2 + MDP-primer. The MDP-based resin cement was applied on the treated surface using a cylindrical mold (diameter= 3 mm). Half of the specimens from each surface conditioning were stored in distilled water (37 °C, 24 h) before testing. Another half of the specimens were stored (90 days) and thermo-cycled (12,000 x) during this period (90 d/TC) before testing. A shear bond strength (SBS) test was performed at a crosshead speed of 0.5 mm/min. Two factors composed the experimental design: ceramic conditioning strategy (in four levels) and storage condition (in two levels), totaling eight groups. After 90 d/TC (Tukey; p MDP-primer (24.40 MPa) promoted the highest SBS. The ALC and MDP-primer groups debonded spontaneously during 90 d/TC. Bonding values were higher and more stable in the SiO2 groups. The use of MDP-primer after silica coating increased the bond strength.

  15. Methods for calculating glacier area and length in a mountainous area based on remote-sensing data and a digital elevation model

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    In a mountainous region, the glacier area and length extracted form the satellite imagery data is the projected area and length of the land surface, which can’t be representative of the reality; there are always some errors. In this paper, the methods of calculating glacier area and length calculation were put forward based on satellite imagery data and a digital elevation model (DEM). The pure pixels and the mixed pixels were extracted based on the linear spectral un-mixing approach, the slop of the pixels was calculated based on the DEM, then the area calculation method was presented. The projection length was obtained from the satellite imagery data, and the elevation differences was calculated from the DEM. The length calculation method was presented based on the Pythagorean theorem. For a glacier in the study area of western Qilian Mountain, northwestern China, the projected area and length were 140.93 km2 and 30.82 km, respectively. This compares with the results calculated by the methods in this paper, which were 155.16 km2 and 32.11 km respectively, a relative error of the projected area and length extracted from the LandSat Thematic Mapper (TM) image directly reach to -9.2 percent and -4.0 percent, respectively. The calculation method is more in accord with the practicality and can provide reference for some other object’s area and length monitoring in a mountainous region.

  16. Acid-base bifunctional catalysis of silica-alumina-supported organic amines for carbon-carbon bond-forming reactions.

    Science.gov (United States)

    Motokura, Ken; Tomita, Mitsuru; Tada, Mizuki; Iwasawa, Yasuhiro

    2008-01-01

    Acid-base bifunctional heterogeneous catalysts were prepared by the reaction of an acidic silica-alumina (SA) surface with silane-coupling reagents possessing amino functional groups. The obtained SA-supported amines (SA-NR2) were characterized by solid-state 13C and 29Si NMR spectroscopy, FT-IR spectroscopy, and elemental analysis. The solid-state NMR spectra revealed that the amines were immobilized by acid-base interactions at the SA surface. The interactions between the surface acidic sites and the immobilized basic amines were weaker than the interactions between the SA and free amines. The catalytic performances of the SA-NR2 catalysts for various carbon-carbon bond-forming reactions, such as cyano-ethoxycarbonylation, the Michael reaction, and the nitro-aldol reaction, were investigated and compared with those of homogeneous and other heterogeneous catalysts. The SA-NR2 catalysts showed much higher catalytic activities for the carbon-carbon bond-forming reactions than heterogeneous amine catalysts using other supports, such as SiO2 and Al2O3. On the other hand, homogeneous amines hardly promoted these reactions under similar reaction conditions, and the catalytic behavior of SA-NR2 was also different from that of MgO, which was employed as a typical heterogeneous base. An acid-base dual-activation mechanism for the carbon-carbon bond-forming reactions is proposed.

  17. Effect of silica coating and silane surface treatment on the bond strength of soft denture liner to denture base material

    Directory of Open Access Journals (Sweden)

    Saadet Atsu

    2013-07-01

    Full Text Available OBJECTIVE: This study investigated the effects of different surface treatments on the tensile bond strength of an autopolymerizing silicone denture liner to a denture base material after thermocycling. MATERIAL AND METHODS: Fifty rectangular heat-polymerized acrylic resin (QC-20 specimens consisting of a set of 2 acrylic blocks were used in the tensile test. Specimens were divided into 5 test groups (n=10 according to the bonding surface treatment as follows: Group A, adhesive treatment (Ufi Gel P adhesive (control; Group S, sandblasting using 50-µm Al2O3; Group SCSIL, silica coating using 30-µm Al2O3 modified by silica and silanized with silane agent (CoJet System; Group SCA, silica coating and adhesive application; Group SCSILA, silica coating, silane and adhesive treatment. The 2 PMMA blocks were placed into molds and the soft lining materials (Ufi Gel P were packed into the space and polymerized. All specimens were thermocycled (5,000 cycles before the tensile test. Bond strength data were analyzed using 1-way ANOVA and Duncan tests. Fracture surfaces were observed by scanning electron microscopy. X-ray photoelectron spectrometer (XPS and Fourier Transform Infrared spectrometer (FTIR analysis were used for the chemical analysis and a profilometer was used for the roughness of the sample surfaces. RESULTS: The highest bond strength test value was observed for Group A (1.35±0.13; the lowest value was for Group S (0.28±0.07 and Group SCSIL (0.34±0.03. Mixed and cohesive type failures were seen in Group A, SCA and SCSILA. Group S and SCSIL showed the least silicone integrations and the roughest surfaces. CONCLUSION: Sandblasting, silica coating and silane surface treatments of the denture base resin did not increase the bond strength of the silicone based soft liner. However, in this study, the chemical analysis and surface profilometer provided interesting insights about the bonding mechanism between the denture base resin and silicone

  18. Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds

    Science.gov (United States)

    Marrero-Ponce, Yovani; Meneses-Marcel, Alfredo; Rivera-Borroto, Oscar M.; García-Domenech, Ramón; De Julián-Ortiz, Jesus Vicente; Montero, Alina; Escario, José Antonio; Barrio, Alicia Gómez; Pereira, David Montero; Nogal, Juan José; Grau, Ricardo; Torrens, Francisco; Vogel, Christian; Arán, Vicente J.

    2008-08-01

    Trichomonas vaginalis ( Tv) is the causative agent of the most common, non-viral, sexually transmitted disease in women and men worldwide. Since 1959, metronidazole (MTZ) has been the drug of choice in the systemic treatment of trichomoniasis. However, resistance to MTZ in some patients and the great cost associated with the development of new trichomonacidals make necessary the development of computational methods that shorten the drug discovery pipeline. Toward this end, bond-based linear indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analysis were used to discover novel trichomonacidal chemicals. The obtained models, using non-stochastic and stochastic indices, are able to classify correctly 89.01% (87.50%) and 82.42% (84.38%) of the chemicals in the training (test) sets, respectively. These results validate the models for their use in the ligand-based virtual screening. In addition, they show large Matthews' correlation coefficients ( C) of 0.78 (0.71) and 0.65 (0.65) for the training (test) sets, correspondingly. The result of predictions on the 10% full-out cross-validation test also evidences the robustness of the obtained models. Later, both models are applied to the virtual screening of 12 compounds already proved against Tv. As a result, they correctly classify 10 out of 12 (83.33%) and 9 out of 12 (75.00%) of the chemicals, respectively; which is the most important criterion for validating the models. Besides, these classification functions are applied to a library of seven chemicals in order to find novel antitrichomonal agents. These compounds are synthesized and tested for in vitro activity against Tv. As a result, experimental observations approached to theoretical predictions, since it was obtained a correct classification of 85.71% (6 out of 7) of the chemicals. Moreover, out of the seven compounds that are screened, synthesized and biologically assayed, six compounds (VA7-34, VA7-35, VA7-37, VA7-38, VA7-68, VA7-70) show

  19. Bond Issues.

    Science.gov (United States)

    Pollack, Rachel H.

    2000-01-01

    Notes trends toward increased borrowing by colleges and universities and offers guidelines for institutions that are considering issuing bonds to raise money for capital projects. Discussion covers advantages of using bond financing, how use of bonds impacts on traditional fund raising, other cautions and concerns, and some troubling aspects of…

  20. Comparison of microsatellite length polymorphism and multilocus sequence typing for DNA-Based typing of Candida albicans.

    Science.gov (United States)

    Garcia-Hermoso, Dea; Cabaret, Odile; Lecellier, Gael; Desnos-Ollivier, Marie; Hoinard, Damien; Raoux, Dorothée; Costa, Jean-Marc; Dromer, Françoise; Bretagne, Stéphane

    2007-12-01

    For genotyping Candida albicans isolates, two PCR-based methods have recently emerged: multilocus sequence typing (MLST), based on the sequence of selected genes, and microsatellite length polymorphism (MLP), based on the length of PCR products containing variable numbers of short DNA repeats. To compare the two methods in their abilities to differentiate and group C. albicans isolates, we selected 50 independent isolates collected at the National Reference Center for Mycoses and Antifungals. MLST typing was performed using sequencing of seven loci as described at (http://test1.mlst.net). The MLP method consisted of a single multiplex PCR testing three different loci. Dendrograms were constructed by the unweighted pair group cluster method with Euclidean metric for both methods. The correlation between the distance matrices was performed with a Mantel test tested with 1,000 random permutations. The sensitivity and specificity of the MLP typing system were determined after allocating MLST groups for the greater number of isolates of each distinct MLP group. The discriminatory power index was >0.99, and the distances between the isolates were highly correlated with both systems. The Mantel coefficient and the Pearson product-moment correlation coefficient were 35,699 and 0.32, respectively (P < or = 1.2 x 10(-6)). Using MLP, the average specificity and sensitivity of clustering compared to MLST were 83% and 73%, respectively, when the singletons were excluded. The two methods are similarly discriminatory and can be interchangeable depending on the objectives. MLP is less expensive and faster than MLST. However, MLST is currently more accurate and additional standardization is needed for MLP.

  1. Fractal-Based Lightning Channel Length Estimation from Convex-Hull Flash Areas for DC3 Lightning Mapping Array Data

    Science.gov (United States)

    Bruning, Eric C.; Thomas, Ronald J.; Krehbiel, Paul R.; Rison, William; Carey, Larry D.; Koshak, William; Peterson, Harold; MacGorman, Donald R.

    2013-01-01

    We will use VHF Lightning Mapping Array data to estimate NOx per flash and per unit channel length, including the vertical distribution of channel length. What s the best way to find channel length from VHF sources? This paper presents the rationale for the fractal method, which is closely related to the box-covering method.

  2. H-shaped supra-amphiphiles based on a dynamic covalent bond.

    Science.gov (United States)

    Wang, Guangtong; Wang, Chao; Wang, Zhiqiang; Zhang, Xi

    2012-10-16

    The imine bond, a kind of dynamic covalent bond, is used to bind two bolaform amphiphiles together with spacers, yielding H-shaped supra-amphiphiles. Micellar aggregates formed by the self-assembly of the H-shaped supra-amphiphiles are observed. When pH is tuned down from basic to slightly acidic, the benzoic imine bond can be hydrolyzed, leading to the dissociation of H-shaped supra-amphiphiles. Moreover, H-shaped supra-amphiphiles have a lower critical micelle concentration than their building blocks, which is very helpful in enhancing the stability of the benzoic imine bond being hydrolyzed by acid. The surface tension isotherms of the H-shaped supra-amphiphiles with different spacers indicate their twisty conformation at a gas-water interface. The study of H-shaped supra-amphiphiles can enrich the family of amphiphiles, and moreover, the pH-responsiveness may make them apply to controlled or targetable drug delivery in a biological environment.

  3. A MULTISCALE MECHANICAL MODEL FOR MATERIALS BASED ON VIRTUAL INTERNAL BOND THEORY

    Institute of Scientific and Technical Information of China (English)

    Zhang Zhennan; Ge Xiurun; Li Yonghe

    2006-01-01

    Only two macroscopic parameters are needed to describe the mechanical properties of linear elastic solids, I.e. The Poisson's ratio and Young's modulus. Correspondingly, there should be two microscopic parameters to determine the mechanical properties of material if the macroscopic mechanical properties of linear elastic solids are derived from the microscopic level.Enlightened by this idea, a multiscale mechanical model for material, the virtual multi-dimensional internal bonds (VMIB) model, is proposed by incorporating a shear bond into the virtual internal bond (VIB) model. By this modification, the VMIB model associates the macro mechanical properties of material with the microscopic mechanical properties of discrete structure and the corresponding relationship between micro and macro parameters is derived. The tensor quality of the energy density function, which contains coordinate vector, is mathematically proved. From the point of view of VMIB, the macroscopic nonlinear behaviors of material could be attributed to the evolution of virtual bond distribution density induced by the imposed deformation. With this theoretical hypothesis, as an application example, a uniaxial compressive failure of brittle material is simulated. Good agreement between the experimental results and the simulated ones is found.

  4. Fabrication and Characterization of a Lead Zirconate Titanate Micro Energy Harvester Based on Eutectic Bonding

    Institute of Scientific and Technical Information of China (English)

    LI Yi-Gui; SUN Jian; YANG Chun-Sheng; LIU Jing-Quan; SUGIYAMA Susumu; TANAKA Katsuhiko

    2011-01-01

    A lead zirconate titanate(PZT)-Si energy harvester cantilever with PZT bulk ceramics is fabricated by eutectic bonding, polishing and dicing processes. The feasibility of this process is studied using a successful operation of the cantilever in both actuation and harvesting modes. The first prototype made from a PZT-Au-Si cantiliever is tested. The testing results show the voltage output of 632mV at the frequency of 815Hz when the excitation acceleration is 0.5 g. The PZT and silicon layers are bonded together to form a sandwiched structure using a gold layer as an intermediate layer.%@@ A lead zirconate titanate(PZT)-Si energy harvester cantilever with PZT bulk ceramics is fabricated by eutectic bonding, polishing and dicing processes.The feasibility of this process is studied using a successful operation of the cantilever in both actuation and harvesting modes.The first prototype made from a PZT-Au-Si cantiliever is tested.The testing results show the voltage output of 632mV at the frequency of 815 Hz when the excitation acceleration is 0.5 g.The PZT and silicon layers are bonded together to form a sandwiched structure using a gold layer as an intermediate layer.

  5. Phase transition in triglycine family of hydrogen bonded ferroelectrics: An interpretation based on structural studies

    Indian Academy of Sciences (India)

    R R Choudhury; R Chitra; P U Sastry; Amit Das; M Ramanadham

    2004-07-01

    Using the crystal structure, a comprehensive interpretation of the origin of ferroelectricity in the hydrogen bonded triglycine family of crystals is given. Our detailed analysis showed that the instability of nitrogen double well potential plays a driving role in the mechanism of the ferroelectric transitions in these crystals.

  6. Effect of artificial saliva and pH on shear bond strength of resin cements to zirconia-based ceramic.

    Science.gov (United States)

    Geramipanah, F; Majidpour, M; Sadighpour, L; Fard, M J Kharazi

    2013-03-01

    The aim of the present study was to evaluate the effect of media with different pH on shear and strength of resin cements to zirconia-based ceramics. Sixty rectangularly shaped specimens made of a zirconia based ceramic (Cercon, Dentsply) were prepared, air-blasted with 110 microm aluminum oxide particles (Al203) and randomly assigned into three groups (n = 30). A universal resin composite (Filtek Z250, 3M/ESPE) was bonded to each specimen using one of the following three cements: Calibra (Dentsply), Panavia F2 (kurary) and Unicem (3M/ESPE). Specimens were thermal cycled and stored in one of the following three media for two weeks: water at pH = 7, saliva at pH = 7 and saliva at pH = 3.5. The mean shear bond strength of each group was analyzed using the Kruskal-Wallis test (alpha = 0.05). The modes of failure were recorded using a streomicroscope. All specimens in the Calibra groups showed premature debonding. No significant difference was found between the two other cements or different media. The failure modes in the two latter cements were predominantly adhesive. Despite the adverse effect of acidic media on the properties of restorative materials, the media did not significantly influence the bond strength of MDP-containing resin cement and a self-adhesive cement to a zirconia- based ceramic.

  7. 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.

  8. Is the bond between acrylic resin denture teeth and denture base resin stronger if they are both made by the same manufacturer?

    Science.gov (United States)

    Patil, Reshma; Juszczyk, Andrzej S; Radford, David R; Clark, Robert K F

    2010-03-01

    A previous study suggested that a stronger bond may be achieved between acrylic resin denture base material and acrylic denture teeth when both are made by the same manufacturer. Three denture base acrylic resins from three different manufacturers were bonded to three different acrylic resin denture teeth, one of which was manufactured by each of the manufacturers of the base material. In each group there was a trend that the bond strength achieved between the teeth and base material from the same manufacturer was higher than the unmatched pairs but statistical significance was not achieved.

  9. Ormocer: An aesthetic direct restorative material; An in vitro study comparing the marginal sealing ability of organically modified ceramics and a hybrid composite using an ormocer-based bonding agent and a conventional fifth-generation bonding agent

    Directory of Open Access Journals (Sweden)

    Sarika Kalra

    2012-01-01

    Full Text Available Aims and Objectives : To compare the marginal sealing ability of ormocer with a hybrid composite using an ormocer based bonding agent and a conventional fifth generation bonding agent. Materials and Methods : Fifty four human premolars were randomly distributed into four test groups of 12 teeth each and two control groups of 3 teeth each. Class I occlusal preparation of 1.5 mm depth were made in each tooth. These were restored using the adhesive and restorative material according to the group. The restorations were finished using a standard composite finishing and polishing kit. Thermocycling between 5 o C and 55 o C was carried out. Having blocked the root apex and the entire tooth surface except 1 mm around the restoration margin, the teeth were immersed in 2% methylene blue for 48 hours, after which the dye penetration through the margins of each sample was studied under a stereomicroscope. Results and Discussion : Group IV (Admira with Admira Bond showed the minimum marginal leakage with a mean of 0.200 mm. Four samples in this group showed no microleakage at all and a maximum of 0.400 mm was seen in one sample. Group II (Spectrum TPH with Admira Bond showed the maximum leakage with a mean of 0.433 mm. One sample showed as much as 1.00 mm of microleakage. Admira when used with Admira Bond showed lesser microleakage than Spectrum TPH used with Prime & Bond NT, the difference being statistically insignificant.

  10. Is compliance with hospital accreditation Associated with length of stay and acute readmission? A Danish nationwide population-base study

    DEFF Research Database (Denmark)

    Falstie-Jensen, Anne Mette; Nørgaard, Mette; Hollnagel, Erik;

    2015-01-01

    OBJECTIVE: To examine the association between compliance with hospital accreditation and length of stay (LOS) and acute readmission (AR). DESIGN: A nationwide population-based follow-up study from November 2009 to December 2012. SETTING: Public, non-psychiatric Danish hospitals. PARTICIPANTS: In......-patients admitted with one of 80 diagnoses. INTERVENTION: Accreditation by the first version of The Danish Healthcare Quality Programme. Using an on-site survey, surveyors assessed the level of compliance with the standards. The hospital was awarded either fully (n = 11) or partially accredited (n = 20). MAIN...... in-patients were included of whom 266 532 were discharged alive and included in the AR analyses. The mean LOS was 4.51 days (95% confidence interval (CI): 4.46-4.57) at fully and 4.54 days (95% CI: 4.50-4.57) at partially accredited hospitals, respectively. After adjusting for confounding factors...

  11. A method for estimating age of medieval sub-adults from infancy to adulthood based on long bone length

    DEFF Research Database (Denmark)

    Primeau, Charlotte; Friis, Laila Saidane; Sejrsen, Birgitte;

    2016-01-01

    on a modern population (Maresh: Human growth and development () pp 155-200), and, lastly, based on archeological data with known ages (Rissech et al.: Forensic Sci Int 180 () 1-9). As growth of long bones is known to be non-linear it was tested if the regression model could be improved by applying a quadratic...... model. RESULTS: Comparison between estimated ages revealed that the modern data result in lower estimated ages when compared to the Danish regression equations. The estimated ages using the Danish regression equations and the regression equations developed by Rissech et al. (Forensic Sci Int 180 () 1......OBJECTIVES: To develop a series of regression equations for estimating age from length of long bones for archaeological sub-adults when aging from dental development cannot be performed. Further, to compare derived ages when using these regression equations, and two other methods. MATERIAL...

  12. Full-length protein extraction protocols and gel-based downstream applications in formalin-fixed tissue proteomics.

    Science.gov (United States)

    Tanca, Alessandro; Uzzau, Sergio; Addis, Maria Filippa

    2015-01-01

    Archival formalin-fixed, paraffin-embedded (FFPE) tissue repositories and their associated clinical information can represent a valuable resource for tissue proteomics. In order to make these tissues available for protein biomarker discovery and validation studies, dedicated sample preparation procedures overcoming the intermolecular cross-links introduced by formalin need to be implemented. This chapter describes a full-length protein extraction protocol optimized for downstream gel-based proteomics applications. Using the procedures detailed here, SDS-PAGE, western immunoblotting, GeLC-MS/MS, 2D-PAGE, and 2D-DIGE can be carried out on FFPE tissues. Technical tips, critical aspects, and drawbacks of the method are presented and discussed.

  13. Influence of metal bonding layer on strain transfer performance of FBG

    Science.gov (United States)

    Liu, Hao; Chen, Weimin; Zhang, Peng; Liu, Li; Shu, Yuejie; Wu, Jun

    2013-01-01

    Metal bonding layer seriously affects the strain transfer performance of Fiber Bragg Grating (FBG). Based on the mode of FBG strain transfer, the influence of the length, the thickness, Poisson's ratio, elasticity modulus of metal bonding layer on the strain transfer coefficient of FBG is analyzed by numerical simulation. FBG is packaged to steel wire using metal bonding technology of FBG. The tensile tests of different bonding lengths and elasticity modulus are carried out. The result shows the strain transfer coefficient of FBGs are 0.9848,0.962 and their average strain sensitivities are 1.076 pm/μɛ,1.099 pm/μɛ when the metal bonding layer is zinc, whose lengths are 15mm, 20mm, respectively. The strain transfer coefficient of FBG packaged by metal bonding layer raises 8.9 percent compared to epoxy glue package. The preliminary experimental results show that the strain transfer coefficient increases with the length of metal bonding layer, decreases with the thickness of metal bonding layer and the influence of Poisson's ratio can be ignored. The experiment result is general agreement with the analysis and provides guidance for metal package of FBG.

  14. The feline oral microbiome: a provisional 16S rRNA gene based taxonomy with full-length reference sequences.

    Science.gov (United States)

    Dewhirst, Floyd E; Klein, Erin A; Bennett, Marie-Louise; Croft, Julie M; Harris, Stephen J; Marshall-Jones, Zoe V

    2015-02-25

    The human oral microbiome is known to play a significant role in human health and disease. While less well studied, the feline oral microbiome is thought to play a similarly important role. To determine roles oral bacteria play in health and disease, one first has to be able to accurately identify bacterial species present. 16S rRNA gene sequence information is widely used for molecular identification of bacteria and is also useful for establishing the taxonomy of novel species. The objective of this research was to obtain full 16S rRNA gene reference sequences for feline oral bacteria, place the sequences in species-level phylotypes, and create a curated 16S rRNA based taxonomy for common feline oral bacteria. Clone libraries were produced using "universal" and phylum-selective PCR primers and DNA from pooled subgingival plaque from healthy and periodontally diseased cats. Bacteria in subgingival samples were also cultivated to obtain isolates. Full-length 16S rDNA sequences were determined for clones and isolates that represent 171 feline oral taxa. A provisional curated taxonomy was developed based on the position of each taxon in 16S rRNA phylogenetic trees. The feline oral microbiome curated taxonomy and 16S rRNA gene reference set will allow investigators to refer to precisely defined bacterial taxa. A provisional name such as "Propionibacterium sp. feline oral taxon FOT-327" is an anchor to which clone, strain or GenBank names or accession numbers can point. Future next-generation-sequencing studies of feline oral bacteria will be able to map reads to taxonomically curated full-length 16S rRNA gene sequences.

  15. Discrete wavelet-aided delineation of PCG signal events via analysis of an area curve length-based decision statistic.

    Science.gov (United States)

    Homaeinezhad, M R; Atyabi, S A; Daneshvar, E; Ghaffari, A; Tahmasebi, M

    2010-12-01

    The aim of this study is to describe a robust unified framework for segmentation of the phonocardiogram (PCG) signal sounds based on the false-alarm probability (FAP) bounded segmentation of a properly calculated detection measure. To this end, first the original PCG signal is appropriately pre-processed and then, a fixed sample size sliding window is moved on the pre-processed signal. In each slid, the area under the excerpted segment is multiplied by its curve-length to generate the Area Curve Length (ACL) metric to be used as the segmentation decision statistic (DS). Afterwards, histogram parameters of the nonlinearly enhanced DS metric are used for regulation of the α-level Neyman-Pearson classifier for FAP-bounded delineation of the PCG events. The proposed method was applied to all 85 records of Nursing Student Heart Sounds database (NSHSDB) including stenosis, insufficiency, regurgitation, gallop, septal defect, split sound, rumble, murmur, clicks, friction rub and snap disorders with different sampling frequencies. Also, the method was applied to the records obtained from an electronic stethoscope board designed for fulfillment of this study in the presence of high-level power-line noise and external disturbing sounds and as the results, no false positive (FP) or false negative (FN) errors were detected. High noise robustness, acceptable detection-segmentation accuracy of PCG events in various cardiac system conditions, and having no parameters dependency to the acquisition sampling frequency can be mentioned as the principal virtues and abilities of the proposed ACL-based PCG events detection-segmentation algorithm.

  16. Size effects in tin-based lead-free solder joints: Kinetics of bond formation and mechanical characteristics

    Science.gov (United States)

    Abdelhadi, Ousama Mohamed Omer

    Continuous miniaturization of microelectronic interconnects demands smaller joints with comparable microstructural and structural sizes. As the size of joints become smaller, the volume of intermetallics (IMCs) becomes comparable with the joint size. As a result, the kinetics of bond formation changes and the types and thicknesses of IMC phases that form within the constrained region of the bond varies. This dissertation focuses on investigating combination effects of process parameters and size on kinetics of bond formation, resulting microstructure and the mechanical properties of joints that are formed under structurally constrained conditions. An experiment is designed where several process parameters such as time of bonding, temperature, and pressure, and bond thickness as structural chracteristic, are varied at multiple levels. The experiment is then implemented on the process. Scanning electron microscope (SEM) is then utilized to determine the bond thickness, IMC phases and their thicknesses, and morphology of the bonds. Electron backscatter diffraction (EBSD) is used to determine the grain size in different regions, including the bulk solder, and different IMC phases. Physics-based analytical models have been developed for growth kinetics of IMC compounds and are verified using the experimental results. Nanoindentation is used to determine the mechanical behavior of IMC phases in joints in different scales. Four-point bending notched multilayer specimen and four-point bending technique were used to determine fracture toughness of the bonds containing IMCs. Analytical modeling of peeling and shear stresses and fracture toughness in tri-layer four-point bend specimen containing intermetallic layer was developed and was verified and validated using finite element simulation and experimental results. The experiment is used in conjunction with the model to calculate and verify the fracture toughness of Cu6Sn5 IMC materials. As expected two different IMC phases

  17. Formation process,microstructure and mechanical property of transient liquid phase bonded aluminium-based metal matrix composite joint

    Institute of Scientific and Technical Information of China (English)

    孙大谦; 刘卫红; 贾树盛; 邱小明

    2004-01-01

    The formation process, microstructure and mechanical properties of transient liquid phase (TLP) bonded aluminium-based metal matrix composite (MMC) joint with copper interlayer were investigated. The formation process of the TLP joint comprises a number of stages: plastic deformation and solid diffusion (stage 1), dissolution of interlayer and base metal (stage 2), isothermal solidification (stage 3) and homogenization (stage 4). The microstructure of the joint depends on the joint formation process (distinct stages). The plastic deformation and solid diffusion in stage 1 favoure the intimate contact at interfaces and liquid layer formation. The microstructure of joint consists of aluminium solid solution, alumina particle, Al2Cu and MgAl2O4 compounds in stage 2. The most pronounced feature of joint microstructure in stage 3 is the alumina particle segregation in the center of the joint. The increase of joint shear strength with increasing bonding temperature is mainly attributed to improving the fluidity and wettability of liquid phase and decreasing the amount of Al2Cu brittle phase in the joint. The principal reason of higher bonding temperature (>600 ℃) resulting in lowering obviously the joint shear strength is the widening of alumina particle segregation region that acts as a preferential site for failure. The increase of joint shear strength with increasing holding time is mainly associated with decreasing the amount of Al2 Cu brittle phase and promoting homogenization of joint.

  18. On Tuning the Fluorescence Emission of Porphyrin Free Bases Bonded to the Pore Walls of Organo-Modified Silica

    Directory of Open Access Journals (Sweden)

    Rosa I. Y. Quiroz-Segoviano

    2014-02-01

    Full Text Available A sol-gel methodology has been duly developed in order to perform a controlled covalent coupling of tetrapyrrole macrocycles (e.g., porphyrins, phthalocyanines, naphthalocyanines, chlorophyll, etc. to the pores of metal oxide networks. The resulting absorption and emission spectra intensities in the UV-VIS-NIR range have been found to depend on the polarity existing inside the pores of the network; in turn, this polarization can be tuned through the attachment of organic substituents to the tetrapyrrrole macrocycles before bonding them to the pore network. The paper shows clear evidence of the real possibility of maximizing fluorescence emissions from metal-free bases of substituted tetraphenylporphyrins, especially when these molecules are bonded to the walls of functionalized silica surfaces via the attachment of alkyl or aryl groups arising from the addition of organo-modified alkoxides.

  19. SYNTHESIS METHODOLOGY FOR ACTIVE ELEMENT USING IMPEDANCES –BASED BOND GRAPH METHODS

    Directory of Open Access Journals (Sweden)

    Nasta TANASESCU

    2004-12-01

    Full Text Available This paper introduces a synthesis methodology for active elements within systems that uses frequency response function as a basis for describing required behavior. The method is applicable in the design of a new system or in the retrofit of an existing system in which an active element is required or desired. The two basis principles of bond graph modeling are the “reticulation principle” which decomposes a physical into elemental physical laws represented as network elements interacting through ports and the “power postulate” which assembles the complete model through a network of power flows representing the exchange of energy between the elements. Moreover the bond graph model leads to a rigorous definitions of the structure of the associated dynamical equations.

  20. Bolaform superamphiphile based on a dynamic covalent bond and its self-assembly in water.

    Science.gov (United States)

    Wang, Guangtong; Wang, Chao; Wang, Zhiqiang; Zhang, Xi

    2011-10-18

    We have employed a dynamic covalent bond to fabricate a bolaform superamphiphile, which can be used as building blocks for controlled assembly and disassembly. In alkaline environment, one building block bearing a benzoic aldehyde group can react with the other building block bearing an amino group to form a bolaform superamphiphile. It is found that the bolaform superamphiphiles can self-assemble in water to form micellar aggregates. When the pH is tuned down to slightly acidic values, the benzoic imine bond can be hydrolyzed, leading to the dissociation of the superamphiphile. The micellar aggregates will also disassemble, and the loaded guest molecules are released subsequently. This line of research has enriched the family of bolaform amphiphiles, and the resulting assemblies may find application in the field of controlled and targetable drug-delivery in a biological environment.

  1. Molecularly Defined Nanostructures Based on a Novel AAA-DDD Triple Hydrogen-Bonding Motif.

    Science.gov (United States)

    Papmeyer, Marcus; Vuilleumier, Clément A; Pavan, Giovanni M; Zhurov, Konstantin O; Severin, Kay

    2016-01-26

    A facile and flexible method for the synthesis of a new AAA-DDD triple hydrogen-bonding motif is described. Polytopic supramolecular building blocks with precisely oriented AAA and DDD groups are thus accessible in few steps. These building blocks were used for the assembly of large macrocycles featuring four AAA-DDD interactions and a macrobicyclic complex with a total of six AAA-DDD interactions.

  2. Evaluation of failure characteristics and bond strength after ceramic and polycarbonate bracket debonding: effect of bracket base silanization.

    Science.gov (United States)

    Ozcan, M; Finnema, K; Ybema, A

    2008-04-01

    The objectives of this study were to evaluate the effect of silanization on the failure type and shear-peel bond strength (SBS) of ceramic and polycarbonate brackets, and to determine the type of failure when debonded with either a universal testing machine or orthodontic pliers. Silanized and non-silanized ceramic and polycarbonate brackets (N = 48, n = 24 per bracket type) were bonded to extracted caries-free human maxillary central incisors using an alignment apparatus under a weight of 750 g. All bonded specimens were thermocycled 1000 times (5-55 degrees C). Half of the specimens from each group were debonded with a universal testing machine (1 mm/minute) to determine the SBS and the other half by an operator using orthodontic debonding pliers. Failure types of the enamel surface and the bracket base were identified both from visual inspection and digital photographs using the adhesive remnant index (ARI) and base remnant index (BRI). As-received ceramic brackets showed significantly higher bond strength values (11.5 +/- 4.1 MPa) than polycarbonate brackets [6.3 +/- 2.7 MPa; (P = 0.0077; analysis of variance (ANOVA)]. Interaction between bracket types and silanization was not significant (P = 0.4408). Silanization did not significantly improve the mean SBS results either for the ceramic or polycarbonate brackets (12.9 +/- 3.7 and 6.3 +/- 2.7 MPa, respectively; P = 0.4044; two-way ANOVA, Tukey-Kramer adjustment). There was a significant difference between groups in ARI scores for ceramic (P = 0.0991) but not polycarbonate (P = 0.3916; Kruskall-Wallis) brackets. BRI values did not vary significantly for ceramic (P = 0.1476) or polycarbonate (P = 0.0227) brackets. Failure type was not significantly different when brackets were debonded with a universal testing machine or with orthodontic debonding pliers. No enamel damage was observed in any of the groups.

  3. Hydrogen-bonding-mediated vesicular assembly of functionalized naphthalene-diimide-based bolaamphiphile and guest-induced gelation in water.

    Science.gov (United States)

    Molla, Mijanur Rahaman; Ghosh, Suhrit

    2012-08-06

    This paper describes the spontaneous vesicular assembly of a naphthalene-diimide (NDI)-based non-ionic bolaamphiphile in aqueous medium by using the synergistic effects of π-stacking and hydrogen bonding. Site isolation of the hydrogen-bonding functionality (hydrazide), a strategy that has been adopted so elegantly in nature, has been executed in this system to protect these moieties from the bulk water so that the distinct role of hydrogen bonding in the self-assembly of hydrazide-functionalized NDI building blocks could be realized, even in aqueous solution. Furthermore, the electron-deficient NDI-based bolaamphiphile could engage in donor-acceptor (D-A) charge-transfer (CT) interactions with a water-insoluble electron-rich pyrene donor by virtue of intercalation of the latter chromophore in between two NDI building blocks. Remarkably, even when pyrene was located between two NDI blocks, intermolecular hydrogen-bonding networks between the NDI-linked hydrazide groups could be retained. However, time-dependent AFM studies revealed that the radius of curvature of the alternately stacked D-A assembly increased significantly, thereby leading to intervesicular fusion, which eventually resulted in rupturing of the membrane to form 1D fibers. Such 2D-to-1D morphological transition produced CT-mediated hydrogels at relatively higher concentrations. Instead of pyrene, when a water-soluble carboxylate-functionalized pyrene derivative was used as the intercalator, non-covalent tunable in-situ surface-functionalization could be achieved, as evidenced by the zeta-potential measurements.

  4. Effect of Beverages on the Hardness and Tensile Bond Strength of Temporary Acrylic Soft Liners to Acrylic Resin Denture Base

    Directory of Open Access Journals (Sweden)

    Safari A.

    2013-12-01

    Full Text Available Statement of Problem: Two potential problems commonly identified with a denture base incorporating a resilient liner are failure of the bond between acrylic resin and soft liner material, and loss of resiliency of the soft liner over time. Since patients may drink different beverages, it is important to evaluate their effects on physical properties of soft lining materials.Purpose: The objective of this in vitro study was to evaluate the effect of different beverages on the hardness of two temporary acrylic-based soft lining materials and their bond strength to the denture base resin.Materials and Method: For the hardness test; a total of 80 rectangular specimens (40mm×10mm×3mm were fabricated from a heat-polymerized polymethylmethacrylate. Two commercially auto-polymerized acrylic resin-based resilient liners; Coe-Soft and Visco-gel were prepared according to the manufacturers’ instructions and applied on the specimens. For the tensile test, 160 cylindrical specimens (30mm×10mm were prepared. The liners were added between specimens with a thickness of 3 mm. The specimens of both soft liners were divided into 4 groups (n=10 and immersed in distilled water as the control group, Coca-Cola, 8% and 50% ethanol. All groups were stored in separate containers at 37oC for 12 days. All beverages were changed daily. The hardness was determined using a Shore A durometer and tensile bond strength was determined in a ZwickRoell testing machine at a cross-head speed of 5mm/min. The results were analyzed using two-way ANOVA.Results: There was no significant interaction between the soft liners and the drinks for both hardness (p= 0.748 and bond strength (p= 0.902. There were statistically signifi-cant differences between all drinks for both hardness (p< 0.001 and bond strength (p< 0.05.Conclusion: Within the limitations of this study, it seems that drinking Coca-Cola and alcoholic beverages would not be potentially causing any problems for the temporary

  5. Joint strength measurements of individual fiber-fiber bonds: An atomic force microscopy based method

    Science.gov (United States)

    Schmied, Franz J.; Teichert, Christian; Kappel, Lisbeth; Hirn, Ulrich; Schennach, Robert

    2012-07-01

    We are introducing a method to measure tensile strength of individual fiber-fiber bonds within a breaking force range of 0.01 mN-1 mN as well as the energy consumed during breaking. Until now, such a method was not available. Using a conventional atomic force microscope and a specifically designed sample holder, the desired force and the breaking behavior can be analyzed by two different approaches. First, dynamic loading can be applied, where force-versus-distance curves are employed to determine the proportions of elastic energy and energy dissipated in the bond. Second, static loading is utilized to study viscoelastic behavior and calculate viscoelastic energy contributions. To demonstrate the capability of the proposed method, we are presenting results for breaking strength of kraft pulp fiber-fiber bonds in tensile opening mode. The procedure is by no means restricted to cellulose fibers, it has the potential to quantify joint strength of micrometer-sized fibers in general.

  6. In situ metalation of free base phthalocyanine covalently bonded to silicon surfaces

    Directory of Open Access Journals (Sweden)

    Fabio Lupo

    2014-11-01

    Full Text Available Free 4-undecenoxyphthalocyanine molecules were covalently bonded to Si(100 and porous silicon through thermic hydrosilylation of the terminal double bonds of the undecenyl chains. The success of the anchoring strategy on both surfaces was demonstrated by the combination of X-ray photoelectron spectroscopy with control experiments performed adopting the commercially available 2,3,9,10,16,17,23,24-octakis(octyloxy-29H,31H-phthalocyanine, which is not suited for silicon anchoring. Moreover, the study of the shape of the XPS N 1s band gave relevant information on the interactions occurring between the anchored molecules and the substrates. The spectra suggest that the phthalocyanine ring interacts significantly with the flat Si surface, whilst ring–surface interactions are less relevant on porous Si. The surface-bonded molecules were then metalated in situ with Co by using wet chemistry. The efficiency of the metalation process was evaluated by XPS measurements and, in particular, on porous silicon, the complexation of cobalt was confirmed by the disappearance in the FTIR spectra of the band at 3290 cm−1 due to –NH stretches. Finally, XPS results revealed that the different surface–phthalocyanine interactions observed for flat and porous substrates affect the efficiency of the in situ metalation process.

  7. In situ metalation of free base phthalocyanine covalently bonded to silicon surfaces

    Science.gov (United States)

    Lupo, Fabio; Tudisco, Cristina; Bertani, Federico; Dalcanale, Enrico

    2014-01-01

    Summary Free 4-undecenoxyphthalocyanine molecules were covalently bonded to Si(100) and porous silicon through thermic hydrosilylation of the terminal double bonds of the undecenyl chains. The success of the anchoring strategy on both surfaces was demonstrated by the combination of X-ray photoelectron spectroscopy with control experiments performed adopting the commercially available 2,3,9,10,16,17,23,24-octakis(octyloxy)-29H,31H-phthalocyanine, which is not suited for silicon anchoring. Moreover, the study of the shape of the XPS N 1s band gave relevant information on the interactions occurring between the anchored molecules and the substrates. The spectra suggest that the phthalocyanine ring interacts significantly with the flat Si surface, whilst ring–surface interactions are less relevant on porous Si. The surface-bonded molecules were then metalated in situ with Co by using wet chemistry. The efficiency of the metalation process was evaluated by XPS measurements and, in particular, on porous silicon, the complexation of cobalt was confirmed by the disappearance in the FTIR spectra of the band at 3290 cm−1 due to –NH stretches. Finally, XPS results revealed that the different surface–phthalocyanine interactions observed for flat and porous substrates affect the efficiency of the in situ metalation process. PMID:25551050

  8. Context Modeling Based on Description Length%基于描述长度的Context建模算法

    Institute of Scientific and Technical Information of China (English)

    陈建华; 王勇; 张鸿

    2016-01-01

    在基于Context建模的熵编码系统中,为了达到预期的压缩性能,需要通过Context量化来缓解由高阶Context模型所引入的"Context稀释"问题.为此,该文提出一种通过最小化描述长度来实现Context量化(Minimum Description Length Context Quantization,MDLCQ)的算法.该算法使用描述长度作为评价准则,通过动态规划算法来实现单条件的最优Context量化,然后通过循环迭代来实现多条件的Context量化.该算法不仅可以得到多值信源的优化Context量化器,而且可以自适应地确定各个条件的重要性从而确定模型的最佳阶数.实验结果表明:由MDLCQ算法所得到的Context量化器,可以明显改善熵编码系统的压缩性能.%In entropy coding systems based on the context modeling, the "context dilution" problem introduced by high-order context models needs to be alleviated by the context quantization to achieve the desired compression gain.Therefore, an algorithm is proposed to implement the Context Quantization by the Minimizing Description Length (MDLCQ) in this paper. With the description length as the evaluation criterion, the Context Quantization Of Single-Condition (CQOSC) is attained by the dynamic programming algorithm. Then the context quantizer of multi-conditions can be designed by the iterated application of CQOSC. This algorithm can not only design the optimized context quantizer for multi-valued sources, but also determine adaptively the importance of every condition so as to design the best order of the model. The experimental results show that the context quantizer designed by the MDLCQ algorithm can apparently improve the compression performance of the entropy coding system.

  9. 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.

  10. Total synthesis of feglymycin based on a linear/convergent hybrid approach using micro-flow amide bond formation

    Science.gov (United States)

    Fuse, Shinichiro; Mifune, Yuto; Nakamura, Hiroyuki; Tanaka, Hiroshi

    2016-11-01

    Feglymycin is a naturally occurring, anti-HIV and antimicrobial 13-mer peptide that includes highly racemizable 3,5-dihydroxyphenylglycines (Dpgs). Here we describe the total synthesis of feglymycin based on a linear/convergent hybrid approach. Our originally developed micro-flow amide bond formation enabled highly racemizable peptide chain elongation based on a linear approach that was previously considered impossible. Our developed approach will enable the practical preparation of biologically active oligopeptides that contain highly racemizable amino acids, which are attractive drug candidates.

  11. VLSI Design of a Variable-Length FFT/IFFT Processor for OFDM-Based Communication Systems

    Directory of Open Access Journals (Sweden)

    Jen-Chih Kuo

    2003-12-01

    Full Text Available The technique of {orthogonal frequency division multiplexing (OFDM} is famous for its robustness against frequency-selective fading channel. This technique has been widely used in many wired and wireless communication systems. In general, the {fast Fourier transform (FFT} and {inverse FFT (IFFT} operations are used as the modulation/demodulation kernel in the OFDM systems, and the sizes of FFT/IFFT operations are varied in different applications of OFDM systems. In this paper, we design and implement a variable-length prototype FFT/IFFT processor to cover different specifications of OFDM applications. The cached-memory FFT architecture is our suggested VLSI system architecture to design the prototype FFT/IFFT processor for the consideration of low-power consumption. We also implement the twiddle factor butterfly {processing element (PE} based on the {{coordinate} rotation digital computer (CORDIC} algorithm, which avoids the use of conventional multiplication-and-accumulation unit, but evaluates the trigonometric functions using only add-and-shift operations. Finally, we implement a variable-length prototype FFT/IFFT processor with TSMC 0.35 μm 1P4M CMOS technology. The simulations results show that the chip can perform (64-2048-point FFT/IFFT operations up to 80 MHz operating frequency which can meet the speed requirement of most OFDM standards such as WLAN, ADSL, VDSL (256∼2K, DAB, and 2K-mode DVB.

  12. Solvent-induced red-shifts for the proton stretch vibrational frequency in a hydrogen-bonded complex. 1. A valence bond-based theoretical approach.

    Science.gov (United States)

    Kiefer, Philip M; Pines, Ehud; Pines, Dina; Hynes, James T

    2014-07-17

    A theory is presented for the proton stretch vibrational frequency νAH for hydrogen (H-) bonded complexes of the acid dissociation type, that is, AH···B ⇔ A(-)···HB(+)(but without complete proton transfer), in both polar and nonpolar solvents, with special attention given to the variation of νAH with the solvent's dielectric constant ε. The theory involves a valence bond (VB) model for the complex's electronic structure, quantization of the complex's proton and H-bond motions, and a solvent coordinate accounting for nonequilibrium solvation. A general prediction is that νAH decreases with increasing ε largely due to increased solvent stabilization of the ionic VB structure A(-)···HB(+) relative to the neutral VB structure AH···B. Theoretical νAH versus 1/ε slope expressions are derived; these differ for polar and nonpolar solvents and allow analysis of the solvent dependence of νAH. The theory predicts that both polar and nonpolar slopes are determined by (i) a structure factor reflecting the complex's size/geometry, (ii) the complex's dipole moment in the ground vibrational state, and (iii) the dipole moment change in the transition, which especially reflects charge transfer and the solution phase proton potential shapes. The experimental proton frequency solvent dependence for several OH···O H-bonded complexes is successfully accounted for and analyzed with the theory.

  13. Design and fabrication of high performance wafer-level vacuum packaging based on glass-silicon-glass bonding techniques

    Science.gov (United States)

    Zhang, Jinwen; Jiang, Wei; Wang, Xin; Zhou, Jilong; Yang, Huabing

    2012-12-01

    In this paper, a high performance wafer-level vacuum packaging technology based on GSG triple-layer sealing structure for encapsulating large mass inertial MEMS devices fabricated by silicon-on-glass bulk micromachining technology is presented. Roughness controlling strategy of bonding surfaces was proposed and described in detail. Silicon substrate was thinned and polished by CMP after the first bonding with the glass substrate and was then bonded with the glass micro-cap. Zr thin film was embedded into the concave of the micro-cap by a shadow-mask technique. The glass substrate was thinned to about 100 µm, wet etched through and metalized for realizing vertical feedthrough. During the fabrication, all patterning processes were operated carefully so as to reduce extrusive fragments to as little as possible. In addition, a high-performance micro-Pirani vacuum gauge was integrated into the package for monitoring the pressure and the leak rate further. The result shows that the pressure in the package is about 120 Pa and has no obvious change for more than one year indicating 10-13 stdcc s-1 leak rate.

  14. Push-out bond strength of MTA HP, a new high-plasticity calcium silicate-based cement.

    Science.gov (United States)

    Silva, Emmanuel Jnl; Carvalho, Nancy Kudsi; Zanon, Mayara; Senna, Plínio Mendes; DE-Deus, Gustavo; Zuolo, Mário Luis; Zaia, Alexandre Augusto

    2016-06-14

    This study was designed to investigate the resistance to dislodgment provided by MTA HP, a new high-plasticity calcium silicate-based cement. Biodentine and White MTA Angelus were used as reference materials for comparison. Three discs 1 ± 0.1 mm thick were obtained from the middle third of the roots of 5 maxillary canines. Three 0.8-mm-wide holes were drilled on the axial surface of each root disc. Standardized irrigation was performed. Then the holes were dried with paper points and filled with one of the three tested cements. The filled dental slices were immersed in a phosphate-buffered saline (PBS) solution (pH 7.2) for 7 days before the push-out assessment. The Kruskal-Wallis test was applied to assess the effect of each endodontic cement on the push-out bond strength. Mann-Whitney with Bonferroni correction was used to isolate the differences. The alpha-type error was set at 0.05. All specimens had measurable push-out values and no premature failure occurred. There were significant differences among the materials (p MTA HP had significantly higher bond strength than White MTA (p MTA HP showed better push-out bond strength than its predecessor, White MTA; however, Biodentine had higher dislodgment resistance than both MTA formulations.

  15. STRait Razor: a length-based forensic STR allele-calling tool for use with second generation sequencing data.

    Science.gov (United States)

    Warshauer, David H; Lin, David; Hari, Kumar; Jain, Ravi; Davis, Carey; Larue, Bobby; King, Jonathan L; Budowle, Bruce

    2013-07-01

    Recent studies have demonstrated the capability of second generation sequencing (SGS) to provide coverage of short tandem repeats (STRs) found within the human genome. However, there are relatively few bioinformatic software packages capable of detecting these markers in the raw sequence data. The extant STR-calling tools are sophisticated, but are not always applicable to the analysis of the STR loci commonly used in forensic analyses. STRait Razor is a newly developed Perl-based software tool that runs on the Linux/Unix operating system and is designed to detect forensically-relevant STR alleles in FASTQ sequence data, based on allelic length. It is capable of analyzing STR loci with repeat motifs ranging from simple to complex without the need for extensive allelic sequence data. STRait Razor is designed to interpret both single-end and paired-end data and relies on intelligent parallel processing to reduce analysis time. Users are presented with a number of customization options, including variable mismatch detection parameters, as well as the ability to easily allow for the detection of alleles at new loci. In its current state, the software detects alleles for 44 autosomal and Y-chromosome STR loci. The study described herein demonstrates that STRait Razor is capable of detecting STR alleles in data generated by multiple library preparation methods and two Illumina(®) sequencing instruments, with 100% concordance. The data also reveal noteworthy concepts related to the effect of different preparation chemistries and sequencing parameters on the bioinformatic detection of STR alleles.

  16. Investigating the effect of recruitment variability on length-based recruitment indices for antarctic krill using an individual-based population dynamics model.

    Directory of Open Access Journals (Sweden)

    Stéphane Thanassekos

    Full Text Available Antarctic krill (Euphausia superba; herein krill is monitored as part of an on-going fisheries observer program that collects length-frequency data. A krill feedback management programme is currently being developed, and as part of this development, the utility of data-derived indices describing population level processes is being assessed. To date, however, little work has been carried out on the selection of optimum recruitment indices and it has not been possible to assess the performance of length-based recruitment indices across a range of recruitment variability. Neither has there been an assessment of uncertainty in the relationship between an index and the actual level of recruitment. Thus, until now, it has not been possible to take into account recruitment index uncertainty in krill stock management or when investigating relationships between recruitment and environmental drivers. Using length-frequency samples from a simulated population - where recruitment is known - the performance of six potential length-based recruitment indices is assessed, by exploring the index-to-recruitment relationship under increasing levels of recruitment variability (from ±10% to ±100% around a mean annual recruitment. The annual minimum of the proportion of individuals smaller than 40 mm (F40 min, % was selected because it had the most robust index-to-recruitment relationship across differing levels of recruitment variability. The relationship was curvilinear and best described by a power law. Model uncertainty was described using the 95% prediction intervals, which were used to calculate coverage probabilities and assess model performance. Despite being the optimum recruitment index, the performance of F40 min degraded under high (>50% recruitment variability. Due to the persistence of cohorts in the population over several years, the inclusion of F40 min values from preceding years in the relationship used to estimate recruitment in a given year

  17. Investigating the effect of recruitment variability on length-based recruitment indices for antarctic krill using an individual-based population dynamics model.

    Science.gov (United States)

    Thanassekos, Stéphane; Cox, Martin J; Reid, Keith

    2014-01-01

    Antarctic krill (Euphausia superba; herein krill) is monitored as part of an on-going fisheries observer program that collects length-frequency data. A krill feedback management programme is currently being developed, and as part of this development, the utility of data-derived indices describing population level processes is being assessed. To date, however, little work has been carried out on the selection of optimum recruitment indices and it has not been possible to assess the performance of length-based recruitment indices across a range of recruitment variability. Neither has there been an assessment of uncertainty in the relationship between an index and the actual level of recruitment. Thus, until now, it has not been possible to take into account recruitment index uncertainty in krill stock management or when investigating relationships between recruitment and environmental drivers. Using length-frequency samples from a simulated population - where recruitment is known - the performance of six potential length-based recruitment indices is assessed, by exploring the index-to-recruitment relationship under increasing levels of recruitment variability (from ±10% to ±100% around a mean annual recruitment). The annual minimum of the proportion of individuals smaller than 40 mm (F40 min, %) was selected because it had the most robust index-to-recruitment relationship across differing levels of recruitment variability. The relationship was curvilinear and best described by a power law. Model uncertainty was described using the 95% prediction intervals, which were used to calculate coverage probabilities and assess model performance. Despite being the optimum recruitment index, the performance of F40 min degraded under high (>50%) recruitment variability. Due to the persistence of cohorts in the population over several years, the inclusion of F40 min values from preceding years in the relationship used to estimate recruitment in a given year improved its

  18. 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.

  19. Telomere length and depression

    DEFF Research Database (Denmark)

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

    2016-01-01

    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. INCLUSION RATIO BASED ESTIMATOR FOR THE MEAN LENGTH OF THE BOOLEAN LINE SEGMENT MODEL WITH AN APPLICATION TO NANOCRYSTALLINE CELLULOSE

    Directory of Open Access Journals (Sweden)

    Mikko Niilo-Rämä

    2014-06-01

    Full Text Available A novel estimator for estimating the mean length of fibres is proposed for censored data observed in square shaped windows. Instead of observing the fibre lengths, we observe the ratio between the intensity estimates of minus-sampling and plus-sampling. It is well-known that both intensity estimators are biased. In the current work, we derive the ratio of these biases as a function of the mean length assuming a Boolean line segment model with exponentially distributed lengths and uniformly distributed directions. Having the observed ratio of the intensity estimators, the inverse of the derived function is suggested as a new estimator for the mean length. For this estimator, an approximation of its variance is derived. The accuracies of the approximations are evaluated by means of simulation experiments. The novel method is compared to other methods and applied to real-world industrial data from nanocellulose crystalline.

  2. Improving water resistance of wheat straw-based medium density fiberboards bonded with aminoplastic and phenolic resins

    Directory of Open Access Journals (Sweden)

    Laborie, M.-P. G.

    2007-05-01

    Full Text Available A long standing problem in the manufacture of wheat-straw based composites with cost-effective formaldehyde-based resins is their poor water resistance as demonstrated by their large water thickness swell. In this study, wheat straw based medium density fiberboards were manufactured using 3 resin/wax systems: a melamine-urea-formalde-hyde resin with either low or high wax content, and a phenol-formal-dehyde resin with low wax content. The flexural properties, internal bond strength, and thickness swell of the resulting composites were evaluated and compared according to ASTM methods. The three MDF compos-ites passed the requirements for MDF in interior application, except for the MDF manufactured with the aminoplastic resin and low wax content that failed to provide acceptable thickness swell. Using the phenolic resin in combination with low wax content resulted in a higher grade MDF composite, grade 120, than with the aminoplastic and high wax content. This study demonstrates that wheat straw based MDF manu-factured with cost-effective aminoplastic and phenolic resins can have flexural properties, internal bond strength and thickness swell perfor-mance above the requirements from the American National Standards Institute.

  3. Ground Wood Fiber Length Distributions

    Directory of Open Access Journals (Sweden)

    Lauri Ilmari Salminen

    2014-01-01

    Full Text Available This study considers ground wood fiber length distributions arising from pilot grindings. The empirical fiber length distributions appear to be independent of wood fiber length as well as feeding velocity. In terms of mathematics the fiber fragment distributions of ground wood pulp combine an exponential distribution for high-length fragments and a power-law distribution for smaller lengths. This implies that the fiber length distribution is influenced by the stone surface. A fragmentation-based model is presented that allows reproduction of the empirical results.

  4. Evaluation of Semiautomated IS6110-Based Restriction Fragment Length Polymorphism Typing for Mycobacterium tuberculosis in a High-Burden Setting.

    Science.gov (United States)

    Said, Halima M; Krishnamani, Keshav; Omar, Shaheed V; Dreyer, Andries W; Sansom, Bianca; Fallows, Dorothy; Ismail, Nazir A

    2016-10-01

    The manual IS6110-based restriction fragment length polymorphism (RFLP) typing method is highly discriminatory; however, it is laborious and technically demanding, and data exchange remains a challenge. In an effort to improve IS6110-based RFLP to make it a faster format, DuPont Molecular Diagnostics recently introduced the IS6110-PvuII kit for semiautomated typing of Mycobacterium tuberculosis using the RiboPrinter microbial characterization system. This study aimed to evaluate the semiautomated RFLP typing against the standard manual method. A total of 112 isolates collected between 2013 and 2014 were included. All isolates were genotyped using manual and semiautomated RFLP typing methods. Clustering rates and discriminatory indexes were compared between methods. The overall performance of semiautomated RFLP compared to manual typing was excellent, with high discriminatory index (0.990 versus 0.995, respectively) and similar numbers of unique profiles (72 versus 74, respectively), numbers of clustered isolates (33 versus 31, respectively), cluster sizes (2 to 6 and 2 to 5 isolates, respectively), and clustering rates (21.9% and 17.1%, respectively). The semiautomated RFLP system is technically simple and significantly faster than the manual RFLP method (8 h versus 5 days). The analysis is fully automated and generates easily manageable databases of standardized fingerprints that can be easily exchanged between laboratories. Based on its high-throughput processing with minimal human effort, the semiautomated RFLP can be a very useful tool as a first-line method for routine typing of M. tuberculosis isolates, especially where Beijing strains are highly prevalent, followed by manual RFLP typing if resolution is not achieved, thereby saving time and labor.

  5. Solvent based hydrogen bonding: impact on poly(3-hexylthiophene) nanoscale morphology and charge transport characteristics.

    Science.gov (United States)

    Chang, Mincheol; Choi, Dalsu; Fu, Boyi; Reichmanis, Elsa

    2013-06-25

    We demonstrate that supramolecular assembly and subsequent enhancement of charge transport characteristics of conjugated polymers can be facilitated simply by adding small amounts of a more volatile poor solvent, which can hydrogen bond with the majority solvent. Addition of up to 2 vol % acetone to a precursor solution of poly(3-hexylthiophene) (P3HT) in chloroform leads to approximately a 4-fold increase in P3HT field-effect mobility. The improvement is associated with hydrogen bonding interactions between acetone and chloroform which decrease the evaporation rate of the mixed solvent. P3HT is less soluble in the binary solvent than in the more readily vaporized chloroform component, and this characteristic enables the supramolecular assembly of P3HT chains at the nanoscale. Two-dimensional molecular ordering of the polymer film was controlled by varying the quantity of poor solvent added to the precursor solution, and the correlation between field-effect mobility and molecular ordering was investigated. Hansen solubility parameters were used to systematically understand how the solvent mixture enhances the alignment and assembly of polymer chains and influences subsequent thin film properties. The value of the relative energy difference (RED) of the solvent with respect to P3HT increased from less than 1 to more than 1 during film formation, which indicates that the solvent characteristics are initially those of a good solvent but transform into those of a poor dissolution medium. A mechanistic illustration of the molecular ordering process during film formation is postulated.

  6. From hydrogen bonding to metal coordination and back: Porphyrin-based networks on Ag(111)

    Energy Technology Data Exchange (ETDEWEB)

    Studener, F., E-mail: f.studener@rug.nl; Müller, K.; Stöhr, M., E-mail: m.a.stohr@rug.nl [Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen (Netherlands); Marets, N.; Bulach, V., E-mail: bulach@unistra.fr; Hosseini, M. W., E-mail: hosseini@unistra.fr [Laboratoire de Tectonique Moléculaire, UMR UDS-CNRS 7140, Université de Strasbourg, 4 rue Blaise Pascal, 67070 Strasbourg (France)

    2015-03-14

    The self-assembly of a metal-free porphyrin bearing two pyridyl coordinating sites and two pentyl chains at trans meso positions was investigated under ultrahigh vacuum on a Ag(111) surface by scanning tunneling microscopy (STM). The STM measurements revealed a well-ordered close-packed structure with a rhombic unit cell for coverages ≤1 monolayer with their molecular plane parallel to the surface. The growth direction of the molecular islands is aligned along the step edges, which are restructured due to molecule-substrate interactions. The shorter unit cell vector of the molecular superstructure follows the 〈1-10〉 direction of the Ag(111) substrate. Hydrogen bonds between pyridyl and pyrrole groups of neighboring molecules as well as weak van der Waals forces between the pentyl chains stabilize the superstructure. Deposition of cobalt atoms onto the close-packed structure at room temperature leads to the formation of a hexagonal porous network stabilized by metal-ligand bonding between the pyridyl ligands and the cobalt atoms. Thermal annealing of the Co-coordination network at temperatures >450 K results in the transformation of the hexagonal network into a second close-packed structure. Changes in the molecule-substrate interactions due to metalation of the porphyrin core with Co as well as intermolecular interactions can explain the observed structural transformations.

  7. Mechanism of gold solvent extraction from aurocyanide solution by quaternary amines: models of extracting species based on hydrogen bonding

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The mechanism of gold solvent extraction from KAu(CN)2 solution was investigated by means of FTIR, EXAFS, ICP and radioactive tracer methods. Two extraction systems were studied, namely N263-tributyl phosphate(TBP)-n-dodecane and N263-iso-octanol-n-dodecane. High-reso- lution FT IR spectroscopy indicated that the CN stretching vibrations of the two extraction systems differred greatly. In order to interpret the significant difference in CN stretching vibrations, two extracting species models are proposed supramolecular structures based on the formation of hydrogen bonds between Au(CN)2- and modifiers such as TBP and iso-octanol.

  8. Adhesive Bonding and Self-Curing Characteristics of α-Starch Based Composite Binder for Green Sand Mould/Core

    Institute of Scientific and Technical Information of China (English)

    Xia ZHOU; Jinzong YANG; Guohui QU

    2004-01-01

    Interactions between different components in α-starch based composite binder for green sand mould/core were investigated by using XRD, IR spectra, 1H NMR spectra and SEM. Several adhesive hardening structures and theories of the binder at room temperature were proposed according to the interactions between various compositions. Thus,the reasons for the binder to have excellent combination properties and unique adhesive bonding and self-curing characteristics were explained by these theories successfully. And the theories are of great directive importance to design and development of composite binder for green sand mould/core.

  9. Self-assembly of Hydrazide-based Heterodimers Driven by Hydrogen Bonding and Donor-Acceptor Interaction

    Institute of Scientific and Technical Information of China (English)

    FENG,Dai-Jun; WANG,Peng; LI,Xiao-Qiang; LI,Zhan-Ting

    2006-01-01

    A new series of hydrogen bonding-driven heterodimers have been self-assembled in chloroform from hydrazide-based monomers. Additional intermolecular donor-acceptor interaction between the electron-rich bis(p-phenylene)-34-crown-10 unit and the electron-deficient naphthalene diimide unit has been utilized to increase the stability of the dimmers, and pronounced cooperativity of the two discrete non-covalent forces to stabilize the dimer has been revealed by the quantitative 1H (2D) NMR and UV-Vis experiments.

  10. Mechanism of gold solvent extraction from aurocyanide solution by quaternary amines: models of extracting species based on hydrogen bonding

    Institute of Scientific and Technical Information of China (English)

    马刚; 闫文飞; 陈景; 严纯华; 高宏成; 周维金; 施鼐; 吴谨光; 徐光宪; 黄昆; 余建民; 崔宁

    2000-01-01

    The mechanism of gold solvent extraction from KAu(CN)2 solution was investigated by means of FTIR, EXAFS, ICP and radioactive tracer methods. Two extraction systems were studied, namely N263-tributyl phosphate(TBP)-n-dodecane and N263-iso-octanol-n-dodecane. High-resolution FT IR spectroscopy indicated that the CN stretching vibrations of the two extraction systems differred greatly. In order to interpret the significant difference in CN stretching vibrations, twoextracting species models are proposed——supramolecular structures based on the formation ofhydrogen bonds between Au(CN)2- and modifiers such as TBP and iso-octanol.

  11. Detection of different-time-scale signals in the length of day variation based on EEMD analysis technique

    Institute of Scientific and Technical Information of China (English)

    Wenbin Shen; Cunchao Peng

    2016-01-01

    Scientists pay great attention to different-time-scale signals in the length of day (LOD)variations ALOD,which provide signatures of the Earth's interior structure,couplings among different layers,and potential excitations of ocean and atmosphere.In this study,based on the ensemble empirical mode decomposition (EEMD),we analyzed the latest time series of ALOD data spanning from January 1962 to March 2015.We observed the signals with periods and amplitudes of about 0.5 month and 0.19 ms,1.0 month and 0.19 ms,0.5 yr and 0.22 ms,1.0 yr and 0.18 ms,2.28 yr and 0.03 ms,5.48 yr and 0.05 ms,respectively,in coincidence with the results of predecessors.In addition,some signals that were previously not definitely observed by predecessors were detected in this study,with periods and amplitudes of 9.13 d and 0.12 ms,13.69 yr and 0.10 ms,respectively.The mechanisms of the LOD fluctuations of these two signals are still open.

  12. Effect of ion-chelating chain lengths in thiophene-based monomers on in situ photoelectrochemical polymerization and photovoltaic performances.

    Science.gov (United States)

    Song, In Young; Kim, Minjun; Park, Taiho

    2015-06-03

    We synthesized thiophene-based monomers (bis-EDOTs) with different ethylene glycol oligomer (EGO) lengths (TBO3, TBO4, and TBO5) and investigated their polymerization characteristics during photoelectrochemical polymerization (PEP) at the surfaces of dye (D205)-sensitized TiO2 nanocrystalline particles. During the PEP reaction, monomers were expected to diffuse toward neighboring dyes through the growing polymer layers to enable continuous chain growth. We found that the less bulky monomer (TBO3) formed a more compact polymer layer with a high molecular weight. Its diffusion to the active sites through the resulting growing polymer layer was, therefore, limited. We deployed layers of the polymers (PTBO3, PTBO4, and PTBO5) in iodine-free solid-state hybrid solar cells to investigate the lithium ion chelating properties of the polymers as a function of the number of oxygen atoms present in the EGOs. PTBO4 and PTBO5 were capable of chelating lithium ions, yielding a photovoltaic performance that was 142% of the performance obtained without the polymer layers (3.0→5.2%).

  13. Predicting mutually exclusive spliced exons based on exon length, splice site and reading frame conservation, and exon sequence homology

    Directory of Open Access Journals (Sweden)

    Hammesfahr Björn

    2011-06-01

    Full Text Available Abstract Background Alternative splicing of pre-mature RNA is an important process eukaryotes utilize to increase their repertoire of different protein products. Several types of different alternative splice forms exist including exon skipping, differential splicing of exons at their 3'- or 5'-end, intron retention, and mutually exclusive splicing. The latter term is used for clusters of internal exons that are spliced in a mutually exclusive manner. Results We have implemented an extension to the WebScipio software to search for mutually exclusive exons. Here, the search is based on the precondition that mutually exclusive exons encode regions of the same structural part of the protein product. This precondition provides restrictions to the search for candidate exons concerning their length, splice site conservation and reading frame preservation, and overall homology. Mutually exclusive exons that are not homologous and not of about the same length will not be found. Using the new algorithm, mutually exclusive exons in several example genes, a dynein heavy chain, a muscle myosin heavy chain, and Dscam were correctly identified. In addition, the algorithm was applied to the whole Drosophila melanogaster X chromosome and the results were compared to the Flybase annotation and an ab initio prediction. Clusters of mutually exclusive exons might be subsequent to each other and might encode dozens of exons. Conclusions This is the first implementation of an automatic search for mutually exclusive exons in eukaryotes. Exons are predicted and reconstructed in the same run providing the complete gene structure for the protein query of interest. WebScipio offers high quality gene structure figures with the clusters of mutually exclusive exons colour-coded, and several analysis tools for further manual inspection. The genome scale analysis of all genes of the Drosophila melanogaster X chromosome showed that WebScipio is able to find all but two of the 28

  14. Design of laser pulses for selective vibrational excitation of the N6-H bond of adenine and adenine-thymine base pair using optimal control theory.

    Science.gov (United States)

    Sharma, Sitansh; Sharma, Purshotam; Singh, Harjinder; Balint-Kurti, Gabriel G

    2009-06-01

    Time dependent quantum dynamics and optimal control theory are used for selective vibrational excitation of the N6-H (amino N-H) bond in free adenine and in the adenine-thymine (A-T) base pair. For the N6-H bond in free adenine we have used a one dimensional model while for the hydrogen bond, N6-H(A)...O4(T), present in the A-T base pair, a two mathematical dimensional model is employed. The conjugate gradient method is used for the optimization of the field dependent cost functional. Optimal laser fields are obtained for selective population transfer in both the model systems, which give virtually 100% excitation probability to preselected vibrational levels. The effect of the optimized laser field on the other hydrogen bond, N1(A)...H-N3(T), present in A-T base pair is also investigated.

  15. Pentachlorocyclopropane/base complexes: matrix isolation infrared spectroscopic and density functional study of C-H- - -N hydrogen bonds.

    Science.gov (United States)

    Baker, Alexander B; Samet, Cindy; Lyon, Jonathan T; Andrews, Lester

    2005-09-22

    Hydrogen-bonded complexes of pentachlorocyclopropane with the bases acetonitrile, ammonia, monomethylamine, and dimethylamine have been isolated and characterized for the first time in argon matrices at 16 K. Coordination of the proton of pentachlorocyclopropane (Pccp) to the electron donor (N) of the base was evidenced by red shifts of the CH stretching mode. These shifts, which range from 22 to 170 cm(-1), increase in the order CH3CN, NH3, (CH3)NH2, and (CH3)2NH. Density functional theory (DFT) calculations at the B3LYP level agree well with experiment and support the formation of 1:1 complexes of Pccp/base. Distinct changes were observed in ring modes as well as CCl and CCl2 modes. The hydrogen bond energy of the complexes varies from 2.95 to 4.22 kcal/mol and is stronger than our previously studied bromocyclopropane-ammonia complex (2.35 kcal/mol, MP2).

  16. The effect of furcated hydrogen bond and coordination bond on luminescent behavior of metal-organic framework [CuCN·EIN]: a TDDFT study.

    Science.gov (United States)

    Wu, Danyang; Mi, Weihong; Ji, Min; Hao, Ce; Qiu, Jieshan

    2012-11-01

    The hydrogen bonding in electronically excited-state of the metal-organic framework [CuCN·EIN] was studied using time-dependent density functional theory (TDDFT). The representative fragment of [CuCN·EIN] was employed for the computation. The geometric structures, binding energies and IR spectra in both ground state and electronically excited state S(1) of the complex were computed using DFT and TDDFT methods to investigate excited-state hydrogen-bonding and coordination bonding, respectively. Based on the analysis of the frontier molecular orbitals and the electronic configuration of the complex, the ligand-to-metal charge transfer (LMCT) luminescence was confirmed. Furthermore, furcated hydrogen bonds are both strengthened in the S(1) state slightly. And then, the strengthening of the hydrogen bonds in the S(1) state goes against the charge transfer from ligand to metal and then should be in favor of the luminescence. In particular, we also discuss strengthening or weakening behavior of the coordination bonds in the S(1) state for the first time. Based on the results of the bond lengths and vibration frequency of the coordination bond, we can conclude that the coordination bond Cu(7)-N(8) is strengthened in the S(1) state. And the strengthening of the coordination bond Cu(7)-N(8) should also be in favor of the luminescence.

  17. Depressive symptoms are not associated with leukocyte telomere length: findings from the Nova Scotia Health Survey (NSHS95, a population-based study.

    Directory of Open Access Journals (Sweden)

    Jonathan A Shaffer

    Full Text Available BACKGROUND: Premature shortening of leukocyte telomere length has been proposed as a novel mechanism by which depression may confer increased risk of adverse cardiovascular events. Prior studies demonstrating associations of depression and depressive symptoms with shorter leukocyte telomere length were small, included selected psychiatric outpatients, were based on convenience samples, and/or adjusted for a limited number of possible confounding factors. METHODS AND FINDINGS: We examined the associations of depressive symptoms, probable depressive disorder, and specific depressive symptom clusters, as assessed by the Center for Epidemiological Studies--Depression (CES-D scale, with leukocyte telomere length, measured by using a real-time PCR method, in 2,225 apparently healthy participants from the 1995 Nova Scotia Health Survey population-based study. The mean age was 48.2 ± 18.9 years; 49.9% of participants were female; and the mean CES-D score was 7.4 ± 7.9. The mean telomere length was 5,301 ± 587 base pairs. In an unadjusted model, depressive symptoms were significantly associated with longer leukocyte telomere length (B = 27.6 base pairs per standard deviation increase in CES-D, 95% confidence interval [CI] = 3.1-52.1, p = 0.027. This association was no longer significant after adjustment for age and sex (B = 9.5, 95% CI = -14.6-33.6, p = 0.44 or after further adjustment for body mass index, Framingham risk score and previous history of ischemic heart disease (all p's ≥ 0.37. Neither probable depressive disorder nor specific depressive symptom clusters were independently associated with leukocyte telomere length. CONCLUSIONS: Concurrent depressive symptoms were not associated with leukocyte telomere length in a large, representative, population-based study.

  18. The earthing system of the PRIMA Neutral Beam Test Facility based on the Mesh Common Bonding Network topology

    Energy Technology Data Exchange (ETDEWEB)

    Pomaro, Nicola, E-mail: nicola.pomaro@igi.cnr.it; Boldrin, Marco; Lazzaro, Gabriele

    2015-10-15

    Highlights: • We designed a high performance earthing system for the ITER Neutral Beam Test Facility. • The system is based on the Mesh Common Bonded Network topology. • Careful bonding of all metallic structures allowed to obtain a well meshed system. • Special care was dedicated to improve EMC performance of critical areas like control rooms. • The facility experimental results will be representative also of the ITER situation. - Abstract: PRIMA is a large experimental facility under realization in Padova, aimed at developing and testing the Neutral Beam Injectors for ITER. The operation of these devices involves high RF power and voltage up to 1 MV. Frequent and high voltage electrical breakdowns inside the beam sources occur regularly. The presence of a distributed carefully optimized earthing system is of paramount importance to achieve a satisfying disturbances immunity for equipment and diagnostics. The paper describes the design and the realization of the earthing system of the PRIMA facility, which is based on the MESH-Common Bonding Network (MESH-CBN) topology, as recommended by IEC and IEEE standards for installations with high levels of Electromagnetic Interferences (EMI). The principles of the MESH-CBN approach were adapted to the PRIMA layout, which is composed by several buildings, that are independent for seismic and architectural reasons, but are linked by many electrical conduits and hydraulic pipelines. The availability of huge foundations, with a large number of poles and pillars, was taken into account; building parts dedicated to host control rooms and sensitive equipment were treated with particular care. Moreover, the lightning protection system was integrated and harmonized with the earthing system.

  19. The effect of gas assisted length on polymer melt extrusion based on the gas-assisted extrusion technique

    Science.gov (United States)

    Wan, B.; Ren, Z.; Liu, G. D.; Huang, X. Y.

    2017-02-01

    In this study, the gas-assisted technique was used into the process of polymer melt extrusion to overcome the extrudate swell problem. The gas length is an important factors in the gas-assisted extrusion technique. To ascertain the mechanism of the gas-assisted extrusion technique, and to determine the optimal gas length, the effect of gas length on the extrudate swell ratio of melt was numerically investigated. In finite element numerical simulation, PTT constitutive model and full slip boundary condition were used to achieve the gas-assisted mode. Compared with the traditional no gas-assisted extrusion, numerical results showed that the extrudate swell problem was well eliminated by the gas-assisted method. Moreover, the extrudate swell of melt decreased with the increasing of the gas length because the pressure and shear stress of melt were greatly decreased. Moreover, the flow velocity of melt is uniform at the die outlet.

  20. Core-shell nanowire based electrical surface fastener used for room-temperature electronic packaging bonding

    Science.gov (United States)

    Wang, Peng; Ju, Yang; Hosoi, Atsushi

    2014-03-01

    With the ongoing miniaturization in electronic packaging, the traditional solders suffer from severe performance degradation. In addition, the high temperature required in the traditional solder reflow process may damage electronic elements. Therefore, there is an increasing urgent need for a new kind of nontoxic solder that can afford good mechanical stress and electrical contact at low temperature. This paper presents a method of fabricating nanowire surface fastener for the application of microelectronic packaging bonding at room temperature. This surface fastener consists of copper core and polystyrene shell nanowire arrays. It showed an adhesive strength of ˜24 N/cm2 and an electrical resistance of ˜0.41 × 10-2 Ω·cm2. This kind of nanowire surface fastener may enable the exploration of wide range applications, involving assembly of components in the electronic packaging.

  1. Effects of surface treatments and storage times on the tensile bond strength of adhesive cements to noble and base metal alloys.

    Science.gov (United States)

    Burmann, Paulo Afonso; Santos, Jose Fortunato Ferreira; May, Liliana Gressler; Pereira, Joao Eduardo da Silva; Cardoso, Paulo Eduardo Capel

    2008-01-01

    This work evaluated two resin cements and a glass-ionomer cement and their bond strength to gold-palladium (Au-Pd), silver-palladium (Ag-Pd), and nickel-chromium-beryllium (Ni-Cr-Be) alloys, utilizing three surface treatments over a period of six months. Eight hundred ten pieces were cast (in a button shape flat surfaces) in one of three alloys. Each alloy group was assigned to three other groups, based on the surface treatment utilized. Specimens were fabricated by bonding similar buttons in using one of three adhesive cements. The 405 pairs were thermocycled and stored in saline solution (0.9% NaCl) at 37 degrees C. The tensile bond strengths were measured in a universal testing machine after storage times of 2, 90, or 180 days. The highest mean bond strength value was obtained with the base metal alloy (10.9 +/- 8.6 MPa). In terms of surface treatment, oxidation resulted in the highest mean bond strength (13.7 +/- 7.3 MPa), followed by sandblasting (10.3 +/- 5.5 MPa) and polishing (3.0 +/- 6.4 MPa). Panavia Ex (13.2 +/- 9.3 MPa) showed significantly higher bond strengths than the other two cements, although the storage time reduced all bond strengths significantly.

  2. Hydrogen-bonding interactions between a nitrile-based functional ionic liquid and DMSO

    Science.gov (United States)

    Zheng, Yan-Zhen; Zhou, Yu; Deng, Geng; Yu, Zhi-Wu

    2016-11-01

    Task-specific ionic liquids (TSILs) have been introduced by incorporating additional functional groups in the cation or anion to impart specific properties or reactivates. In this work, the hydrogen-bonding interactions between a nitrile-functional TSIL 1-propylnitrile-3-methylimidazolium tetrafluoroborate ([PCNMIM][BF4]) and dimethyl sulphoxide (DMSO) were investigated in detail by attenuated total reflection infrared spectroscopy (ATR-IR), combined with hydrogen nuclear magnetic resonance (1H NMR) and density functional theory calculations (DFT). It was found that, first, introducing a nitrile group into the alkyl chain does not change the main interaction site in the cation. It is still the C2 hydrogen. So the v(C2-H) is more sensitive to the environmental change and can be used as an indicator of the environments change of IL. Second, the wavenumber shift changes of v(C2-H) have two turning points (xDMSO ≈ 0.6 and 0.9), dividing the dilution process into three stages. Combined with the calculation results, the dilution process is identified as: From larger ion clusters to smaller ion clusters (xDMSO 0.9). Introducing a nitrile group into the alkyl chain does not influence the dilution process of IL dissolving in DMSO. Third, the Ctbnd N in [PCNMIM][BF4] can work as an electron donor in forming hydrogen-bonds with the methyl group of [PCNMIM]+ and DMSO, but its strength is weaker than that formed by the imidazolium ring C-Hs. The dual roles of the cation to work as both electron acceptor and donor expand the wide applications of this nitrile-functional ionic liquid.

  3. Fabrication of polymer-based reflowed microlenses on optical fibre with control of focal length using differential coating technique

    Indian Academy of Sciences (India)

    Mohammed Ashraf; Franck Chollet; Murukeshan Matham; Chun Yang

    2009-08-01

    Thermal reflow of polymer to generate spherical profile has been used to fabricate microlenses in this paper. A simple model based on the volume conservation (before and after reflow) and geometrical consideration of lens profile, shows that the focal length of the microlens produced by reflow technique is a function of the initial geometry of microcylinders, i.e. diameter and thickness. This relationship of focal length with diameter and thickness is used as a basis to control focal length. A simple spin coating technique on dual surface is used to achieve differential thickness, to control the focal length of microlenses produced on the same substrate. A biomedical application of such combination of microlenses is endoscopy where the lenses of varying diameter and equal focal length are needed on top of optical fibre bundles to provide independent function of illumination and imaging. This paper incorporates the differential thickness technique to show a micro fabrication process to produce the polymer reflowed microlenses, with a control of focal length based on thickness. The design also helps to integrate these microlenses on top an optical fibre with accurate alignment.

  4. Preresonance Raman studies of metal-to-ligand charge transfer in (NH sub 3 ) sub 4 Ru(2,2 prime -bpy) sup 2+. In situ bond length changes, force constants, and reorganization energies

    Energy Technology Data Exchange (ETDEWEB)

    Doorn, S.K.; Hupp, J.T. (Northwestern Univ., Evanston, IL (USA))

    1989-06-21

    As a prototype for charge-transfer reactions in general, the intense metal-to-ligand charge-transfer transition occurring in Ru(NH{sub 3}){sub 4}(bpy){sup 2+} (bpy = 2,2{prime}-bipyridine) has been examined experimentally by resonance and preresonance Raman spectroscopy and analytically by time-dependent scattering theory. To their knowledge, the present example represents the first application of the theory to charge-transfer problems. From the experiments and corresponding theory, the normal-coordinate changes accompanying the transition have been calculated. Both metal-ligand and intraligand bonds are found to distort significantly. When the distortion data are combined with the observed vibrational frequencies, a mode-by-mode assessment of the inner-shell reorganization energy is possible. Further experiments, in which the nature of the solvent is systematically varied, show that selected force constants (and therefore selected components of the internal reorganization energy) are modulated significantly (ca. 6-11 %) by ligand-solvent hydrogen bonding. Finally, variations in the nature of the solvent are found to shift ground- and/or excited-state energies in such a way as to either enhance or attenuate the occurrence of net photochemistry.

  5. Optimising hydrogen bonding in solid wood

    DEFF Research Database (Denmark)

    Engelund, Emil Tang

    2009-01-01

    The chemical bonds of wood are both covalent bonds within the wood polymers and hydrogen bonds within and between the polymers. Both types of bonds are responsible for the coherence, strength and stiffness of the material. The hydrogen bonds are more easily modified by changes in load, moisture...... and temperature. The distribution of bond lengths was examined using infrared spectroscopy (ATR-FTIR) both prior to treatments and after. The results show that the absorbance bands of the spectra related to the hydroxyl and carboxyl stretching vibrations were changed by the treatments. Apparently, the first...

  6. Interface structure and formation mechanism of diffusion-bonded joints of TiAl-based alloy to titanium alloy

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Vacuum diffusion bonding of a TiAl-based alloy (TAD) to a titanium alloy (TC2) was carried out at 1 273 K for 15~120 min under a pressure of 25 MPa. The kinds of the reaction products and the interface structures of the joints were investigated by SEM, EPMA and XRD. Based on this, a formation mechanism of the interface structure was elucidated. Experimental and analytical results show that two reaction layers have formed during the diffusion bonding of TAD to TC2. One is Al-rich α(Ti)layer adjacent to TC2,and the other is (Ti3Al+TiAl)layer adjacent to TAD,thus the interface structure of the TAD/TC2 joints is TAD/(Ti3Al+TiAl)/α(Ti)/TC2.This interface structure forms according to a three-stage mechanism,namely(a)the occurrence of a single-phase α(Ti)layer;(b)the occurrence of a duplex-phase(Ti3Al+TiAl)layer;and(c)the growth of the α(Ti)and (Ti3Al+TiAl)layers.

  7. Mappability and Read Length

    Directory of Open Access Journals (Sweden)

    Wentian eLi

    2014-11-01

    Full Text Available Power-law distributions are the main functional form forthe distribution of repeat size and repeat copy number in the human genome. When the genome is broken into fragments for sequencing, the limited size offragments and reads may prevent an unique alignment of repeatsequences to the reference sequence. Repeats in the human genome canbe as long as $10^4$ bases, or $10^5-10^6$ bases when allowing for mismatches between repeat units. Sequence reads from these regions are therefore unmappable when the read length is in the range of $10^3$ bases.With the read length of exactly 1000 bases, slightly more than 1% of theassembled genome, and slightly less than 1% of the 1kbreads, are unmappable, excluding the unassembled portion of the humangenome (8% in GRCh37. The slow decay (long tail ofthe power-law function implies a diminishing return in convertingunmappable regions/reads to become mappable with the increase of theread length, with the understanding that increasing read length willalways move towards the direction of 100% mappability.

  8. Discovery and synthetic applications of novel silicon-carbon bond cleavage reactions based on the coordination number change of organosilicon compounds

    OpenAIRE

    Tamao, Kohei

    2008-01-01

    Some synthetically useful transformations of organosilicon compounds have been developed since the mid 1970s, based on the new concept that the silicon-carbon bonds are activated toward electrophilic cleavage via the formation of penta- and hexa-coordinate species. This review mainly consists of the following aspects: (1) a general concept for the activation of the silicon-carbon bond via penta- and hexa-coordinate species, (2) synthetic application of hexa-coordinate organopentafluorosilicat...

  9. Bond Boom

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    The Ministry of Finance recently kick-started a pilot program allowing local governments of Shanghai and Shenzhen,and Zhejiang and Guangdong provinces to issue bonds for the first time.How will the new policy affect fiscal capacities of local governments and the broader economy? What else should the country do to build a healthy bond market? Economists and experts discussed these issues in an interview with the Shanghai Securities Journal.Edited excerpts follow.

  10. Bond Boom

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    The Ministry of Finance recently kick-started a pilot program allowing local governments of Shanghai and Shenzhen, and Zhejiang and Guangdong provinces to issue bonds for the first time. How will the new policy affect fiscal capacities of local governments and the broader economy? What else should the country do to build a healthy bond market? Economists and experts discussed these issues in an interview with the ShanghaiSecuritiesJournal. Edited excerpts follow:

  11. Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations

    CERN Document Server

    Zentel, Tobias

    2016-01-01

    The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared spectroscopy is addressed for the exemplary protic ionic liquid triethylammonium nitrate. Potential energy curves for proton transfer in gas and liquid phase are shown to be comparable to high level coupled cluster theory in the thermally accessible range of bond lengths. Geometric correlations in the hydrogen bond dynamics are analyzed for a cluster of six ion pairs. Comparing DFTB and regular DFT data lends further support for the reliability of the DFTB method. Therefore, DFTB bulk simulations are performed to quantify the extent of geometric correlations in terms of Pauling's bond order model. Further, infrared (IR) absorption spectra are obtained and analyzed putting emphasis on the signatures of hydrogen bonding in the NH-stretching and far IR hydrogen bond range.

  12. Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations

    Science.gov (United States)

    Zentel, Tobias; Kühn, Oliver

    2016-12-01

    The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared (IR) spectroscopy is addressed for the exemplary protic ionic liquid triethylammonium nitrate. Potential energy curves for proton transfer in gas and liquid phases are shown to be comparable to the high level coupled cluster theory in the thermally accessible range of bond lengths. Geometric correlations in the hydrogen bond dynamics are analyzed for a cluster of six ion pairs. Comparing DFTB and DFT data lends further support for the reliability of the DFTB method. Therefore, DFTB bulk simulations are performed to quantify the extent of geometric correlations in terms of Pauling's bond order model. Further, IR absorption spectra are obtained using DFTB and analyzed putting emphasis on the signatures of hydrogen bonding in the NH-stretching and far IR hydrogen bond range.

  13. Exploring the Strength of the H-Bond in Synthetic Models for Heme Proteins: The Importance of the N-H Acidity of the Distal Base.

    Science.gov (United States)

    Alberti, Mariza N; Polyhach, Yevhen; Tzirakis, Manolis D; Tödtli, Laura; Jeschke, Gunnar; Diederich, François

    2016-07-11

    The distal hydrogen bond (H-bond) in dioxygen-binding proteins is crucial for the discrimination of O2 with respect to CO or NO. We report the preparation and characterization of a series of Zn(II) porphyrins, with one of three meso-phenyl rings bearing both an alkyl-tethered proximal imidazole ligand and a heterocyclic distal H-bond donor connected by a rigid acetylene spacer. Previously, we had validated the corresponding Co(II) complexes as synthetic model systems for dioxygen-binding heme proteins and demonstrated the structural requirements for proper distal H-bonding to Co(II) -bound dioxygen. Here, we systematically vary the H-bond donor ability of the distal heterocycles, as predicted based on pKa values. The H-bond in the dioxygen adducts of the Co(II) porphyrins was directly measured by Q-band Davies-ENDOR spectroscopy. It was shown that the strength of the hyperfine coupling between the dioxygen radical and the distal H-atom increases with enhanced acidity of the H-bond donor.

  14. 27 CFR 19.956 - Amount of bond.

    Science.gov (United States)

    2010-04-01

    ... of bond. The penal sum of the bond is based on the total quantity of distilled spirits to be produced... increased, and the bond is not in the maximum penal sum, a new or strengthening bond shall be obtained....

  15. Catalytic performance and molecular dynamic simulation of immobilized CC bond hydrolase based on carbon nanotube matrix.

    Science.gov (United States)

    Zhou, Hao; Qu, Yuanyuan; Kong, Chunlei; Li, Duanxing; Shen, E; Ma, Qiao; Zhang, Xuwang; Wang, Jingwei; Zhou, Jiti

    2014-04-01

    Carbon nanotube (CNT) has been proved to be a kind of novel support for enzyme immobilization. In this study, we tried to find the relationship between conformation and catalytic performance of immobilized enzyme. Two CC bond hydrolases BphD and MfphA were immobilized on CNTs (SWCNT and MWCNT) via physical adsorption and covalent attachment. Among the conjugates, the immobilized BphD on chemically functionalized SWCNT (BphD-CSWCNT) retained the highest catalytic efficiency (kcat/Km value) compared to free BphD (92.9%). On the other hand, when MfphA bound to pristine SWCNT (MfphA-SWCNT), it was completely inactive. Time-resolved fluorescence spectrum indicated the formation of static ground complexes during the immobilization processes. Circular dichroism (CD) showed that the secondary structures of immobilized enzymes changed in varying degrees. In order to investigate the inhibition mechanism of MfphA by SWCNT, molecular dynamics simulation was employed to analyze the adsorption process, binding sites and time evolution of substrate tunnels. The results showed that the preferred binding sites (Trp201 and Met81) of MfphA for SWCNT blocked the main substrate access tunnel, thus making the enzyme inactive. The "tunnel-block" should be a novel possible inhibition mechanism for enzyme-nanotube conjugate.

  16. 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....

  17. Length dependence of the thermal conductance of alkane-based single-molecule junctions: An ab initio study

    Science.gov (United States)

    Klöckner, J. C.; Bürkle, M.; Cuevas, J. C.; Pauly, F.

    2016-11-01

    Motivated by recent experiments, we present here a systematic ab initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with nonequilibrium Green's function techniques to investigate the length dependence of the phonon transport in single-alkane chains, contacted with gold electrodes via both thiol and amine anchoring groups. Additionally, we study the effect of the substitution of the hydrogen atoms in the alkane chains by heavier fluorine atoms to form polytetrafluoroethylenes. Our results demonstrate that (i) the room-temperature thermal conductance is fairly length independent for chains with more than 5 methylene units and (ii) the efficiency of the thermal transport is strongly influenced by the strength of the phononic metal-molecule coupling. Our study sheds light on the phonon transport in molecular junctions, and it provides clear guidelines for the design of molecular junctions for thermal management.

  18. 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.

  19. Raman spectroscopy of supported chromium oxide catalysts : determination of chromium-oxygen bond distances and bond orders

    NARCIS (Netherlands)

    Weckhuysen, B.M.; Wachs, I.E.

    1996-01-01

    An empirical correlation is described for relating Raman stretching frequencies of chromium—oxygen (Cr—O) bonds to their bond lengths in chromium oxide reference compounds. An exponential fit of crystallographically determined Cr—O bond lengths to Cr—O Raman symmetric stretching frequencies (800–130

  20. 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

  1. Modeling and Simulation of the Vibration Characteristics of the In-Wheel Motor Driving Vehicle Based on Bond Graph

    Directory of Open Access Journals (Sweden)

    Di Tan

    2016-01-01

    Full Text Available Bond graph theory is applied to the modeling and analysis of the vibration characteristics of the in-wheel motor driving vehicle. First, an 11-degree-of-freedom vibration model of the in-wheel motor driving vehicle is established based on bond graph, and then the correctness of the model is verified. Second, under the driving condition of class B road excitations and a speed of 50 Km/h, the vibration characteristics of the in-wheel motor driving vehicle are simulated and analyzed, and the activity of each part in the system is then calculated. Third, these parts that have less of an effect on the vibration characteristics of an in-wheel motor driving vehicle are identified according to the magnitude of the activity, and then the model is simplified by removing these parts. Finally, the reliability of the simplified model is verified by comparing the vibration characteristics of the model before and after simplification. This study can provide a method for the modeling and simulation of the vibration characteristics of the in-wheel motor driving vehicle.

  2. Plate-like structure health monitoring based on ultrasonic guided wave technology by using bonded piezoelectric ceramic wafers

    Science.gov (United States)

    Liu, Zenghua; Zhao, Jichen; He, Cunfu; Wu, Bin

    2008-11-01

    Piezoelectric ceramic wafers are applied for the excitation and detection of ultrasonic guided waves to determine the health state of plate-like structures. Two PZT wafers, whose diameter is 11mm and thickness is 0.4mm respectively, are bonded permanently on the surface of a 1mm thick aluminum plate. One of these wafers is actuated by sinusoidal tone burst at various frequencies ranging from 100kHz to 500kHz, the other one is used as a receiver for acquiring ultrasonic guided wave signals. According to the amplitudes and shapes of these received signals, guided wave modes and their proper frequency range by using these wafers are determined. For the improvement of the signal-to-noise ratio, the Daubechies wavelet of order 40 is used for signal denoising as the mother wavelet. Furthermore, the detection of an artificial cylindrical through-hole defect is achieved by using S0 at 300kHz. Experimental results show that it is feasible and effective to detect defects in plate-like structures based on ultrasonic guided wave technology by using bonded piezoelectric ceramic wafers.

  3. Evidence-based concepts and procedures for bonded inlays and onlays. Part II. Guidelines for cavity preparation and restoration fabrication.

    Science.gov (United States)

    Rocca, Giovanni Tommaso; Rizcalla, Nicolas; Krejci, Ivo; Dietschi, Didier

    2015-01-01

    The second part of this article series presents an evidence-based update of clinical protocols and procedures for cavity preparation and restoration selection for bonded inlays and onlays. More than ever, tissue conservation dictates preparation concepts, even though some minimal dimensions still have to be considered for all restorative materials. In cases of severe bruxism or tooth fragilization, CAD/CAM composite resins or pressed CAD/CAM lithium disilicate glass ceramics are often recommended, although this choice relies mainly on scarce in vitro research as there is still a lack of medium- to long-term clinical evidence. The decision about whether or not to cover a cusp can only be made after a multifactorial analysis, which includes cavity dimensions and the resulting tooth biomechanical status, as well as occlusal and esthetic factors. The clinical impact of the modern treatment concepts that were outlined in the previous article - Dual Bonding (DB)/Immediate Dentin Sealing (IDS), Cavity Design Optimization (CDO), and Cervical Margins Relocation (CMR) - are described in detail in this article and discussed in light of existing clinical and scientific evidence for simpler, more predictable, and more durable results. Despite the wide choice of restorative materials (composite resin or ceramic) and techniques (classical or CAD/CAM), the cavity for an indirect restoration should meet five objective criteria before the impression.

  4. An unbiased stereological method for efficiently quantifying the innervation of the heart and other organs based on total length estimations

    DEFF Research Database (Denmark)

    Mühlfeld, Christian; Papadakis, Tamara; Krasteva, Gabriela;

    2010-01-01

    Quantitative information about the innervation is essential to analyze the structure-function relationships of organs. So far, there has been no unbiased stereological tool for this purpose. This study presents a new unbiased and efficient method to quantify the total length of axons in a given r...

  5. Study on cellular internalization of poly(vinyldiaminotriazine)-based hydrosen bonding type non-viral trans-gene vector

    Institute of Scientific and Technical Information of China (English)

    YE GuiXiang; CAO ZhiQiang; LIN Lin; CHEN DaYong; LIU WenGuang

    2008-01-01

    Previously we successfully prepared poly(vinyldiaminotriazine)(PVDT)-based non-viral vectors which complexed plasmid DNA via hydrogen bonding with adenine-thymine base pairs. In this report, surface charges and complex sizes of this system were further examined. The results showed that PVDT-based polymer could cover surface charges of DNA resulting in slightly negative or neutral complexes. It was also found that the complex sizes were governed by two events: the aggregation induced by the instability of neutral particles, and more compact complexes produced by PVDT-based polymers. In the study of cellular uptake, chlorpromazine and filipin III were used to inhibit clathrin- and caveolae-mediated endocytosis, respectively. We found that PVDT-based systems were transported into cells via a non-clathrin, non-caveolae mediated endocytosis. This special process was studied by temperature inhibition and kinetics assays. It was revealed that such a pathway was characterized by (i) a more energy dependent process and (ii) a much slow transfection-effective internalization.

  6. The first chiral diene-based metal-organic frameworks for highly enantioselective carbon-carbon bond formation reactions

    Energy Technology Data Exchange (ETDEWEB)

    Sawano, Takahiro; Ji, Pengfei; McIsaac, Alexandra R.; Lin, Zekai; Abney, Carter W.; Lin, Wenbin [UC

    2016-02-01

    We have designed the first chiral diene-based metal–organic framework (MOF), E₂-MOF, and postsynthetically metalated E₂-MOF with Rh(I) complexes to afford highly active and enantioselective single-site solid catalysts for C–C bond formation reactions. Treatment of E₂-MOF with [RhCl(C₂H₄)₂]₂ led to a highly enantioselective catalyst for 1,4-additions of arylboronic acids to α,β-unsaturated ketones, whereas treatment of E₂-MOF with Rh(acac)(C₂H₄)₂ afforded a highly efficient catalyst for the asymmetric 1,2-additions of arylboronic acids to aldimines. Interestingly, E₂-MOF·Rh(acac) showed higher activity and enantioselectivity than the homogeneous control catalyst, likely due to the formation of a true single-site catalyst in the MOF. E₂-MOF·Rh(acac) was also successfully recycled and reused at least seven times without loss of yield and enantioselectivity.

  7. Shear bond strength evaluation of resin composite to resin-modified glass-ionomer cement using three different resin adhesives vs. glass-ionomer based adhesive

    Directory of Open Access Journals (Sweden)

    Mostafa Sadeghi

    2015-12-01

    Full Text Available Background: The clinical success of sandwich technique depends on the strength of resin-modified glass ionomer cement (RMGIC bonding to both dentin and resin composite. Therefore, the shear bond strength (SBS of resin composite bonded to RMGIC utilizing different resin adhesives versus a GIC-based adhesive was compared. Materials and methods: In this in vitro study, 84 holes (5×2 mm were prepared in acrylic blocks, randomly divided into seven groups (n=12 and filled with RMGIC (Light-Cured Universal Restorative, GC. In the Group I; no adhesive was applied on the RMGIC. In the Group II, non-etched and Group III was etched with phosphoric acid. In groups II and III, after rinsing, etch-and-rinse adhesive (OptiBond Solo Plus; in the Group IV; a two-step self-etch adhesive (OptiBond XTR and in Group V; a one-step self-etch (OptiBond All-in-One were applied on the cement surfaces. Group VI; a GIC-based adhesive (Fuji Bond LC was painted over the cement surface and cured. Group VII; the GIC-based adhesive was brushed over RMGIC followed by the placement of resin composite and co-cured. Afterward; resin composite (Point 4 cylinders were placed on the treated cement surfaces. The specimens were placed in 100% humidity at 37 ± 1°C and thermo cycled. The shear bond test was performed at a cross-head speed of 1 mm/min and calculated in MPa; the specimens were examined to determine mode of failure. The results were analyzed using one-way ANOVA and Tukey test. Results: The maximum (24.62±3.70 MPa and minimum (18.15±3.38 MPa SBS mean values were recorded for OptiBond XTR adhesive and the control group, respectively. The pairwise comparisons showed no significant differences between the groups that bonded with different adhesives. The adhesive failure was the most common failure mode observed. Conclusion: This study suggests that GIC-based adhesive could be applied over RMGIC as co-cure technique for sandwich restorations in lieu of employing the resin

  8. Thioamides: versatile bonds to induce directional and cooperative hydrogen bonding in supramolecular polymers.

    Science.gov (United States)

    Mes, Tristan; Cantekin, Seda; Balkenende, Dirk W R; Frissen, Martijn M M; Gillissen, Martijn A J; De Waal, Bas F M; Voets, Ilja K; Meijer, E W; Palmans, Anja R A

    2013-06-24

    The amide bond is a versatile functional group and its directional hydrogen-bonding capabilities are widely applied in, for example, supramolecular chemistry. The potential of the thioamide bond, in contrast, is virtually unexplored as a structuring moiety in hydrogen-bonding-based self-assembling systems. We report herein the synthesis and characterisation of a new self-assembling motif comprising thioamides to induce directional hydrogen bonding. N,N',N''-Trialkylbenzene-1,3,5-tris(carbothioamide)s (thioBTAs) with either achiral or chiral side-chains have been readily obtained by treating their amide-based precursors with P2S5. The thioBTAs showed thermotropic liquid crystalline behaviour and a columnar mesophase was assigned. IR spectroscopy revealed that strong, three-fold, intermolecular hydrogen-bonding interactions stabilise the columnar structures. In apolar alkane solutions, thioBTAs self-assemble into one-dimensional, helical supramolecular polymers stabilised by three-fold hydrogen bonding. Concentration- and temperature-dependent self-assembly studies performed by using a combination of UV and CD spectroscopy demonstrated a cooperative supramolecular polymerisation mechanism and a strong amplification of supramolecular chirality. The high dipole moment of the thioamide bond in combination with the anisotropic shape of the resulting cylindrical aggregate gives rise to sufficiently strong depolarised light scattering to enable depolarised dynamic light scattering (DDLS) experiments in dilute alkane solution. The rotational and translational diffusion coefficients, D(trans) and D(rot), were obtained from the DDLS measurements, and the average length, L, and diameter, d, of the thioBTA aggregates were derived (L = 490 nm and d = 3.6 nm). These measured values are in good agreement with the value L(w) = 755 nm obtained from fitting the temperature-dependent CD data by using a recently developed equilibrium model. This experimental verification

  9. From Molecules to Surfaces: Radical-Based Mechanisms of Si-S and Si-Se Bond Formation on Silicon.

    Science.gov (United States)

    Buriak, Jillian M; Sikder, Md Delwar H

    2015-08-05

    The derivatization of silicon surfaces can have profound effects on the underlying electronic properties of the semiconductor. In this work, we investigate the radical surface chemistry of silicon with a range of organochalcogenide reagents (comprising S and Se) on a hydride-terminated silicon surface, to cleanly and efficiently produce surface Si-S and Si-Se bonds, at ambient temperature. Using a diazonium-based radical initiator, which induces formation of surface silicon radicals, a group of organochalcogenides were screened for reactivity at room temperature, including di-n-butyl disulfide, diphenyl disulfide, diphenyl diselenide, di-n-butyl sulfide, diphenyl selenide, diphenyl sulfide, 1-octadecanethiol, t-butyl disulfide, and t-butylthiol, which comprises the disulfide, diselenide, thiol, and thioether functionalities. The surface reactions were monitored by transmission mode Fourier transform infrared (FTIR) spectroscopy, X-ray photoelectron spectroscopy, and time-of-flight secondary ionization mass spectrometry. Calculation of Si-Hx consumption, a semiquantitative measure of yield of production of surface-bound Si-E bonds (E = S, Se), was carried out via FTIR spectroscopy. Control experiments, sans the BBD diazonium radical initiator, were all negative for any evident incorporation, as determined by FTIR spectroscopy. The functional groups that did react with surface silicon radicals included the dialkyl/diphenyl disulfides, diphenyl diselenide, and 1-octadecanethiol, but not t-butylthiol, diphenyl sulfide/selenide, and di-n-butyl sulfide. Through a comparison with the rich body of literature regarding molecular radicals, and in particular, silyl radicals, reaction mechanisms were proposed for each. Armed with an understanding of the reaction mechanisms, much of the known chemistry within the extensive body of radical-based reactivity has the potential to be harnessed on silicon and could be extended to a range of technologically relevant semiconductor

  10. Peel bond strength of resilient liner modified by the addition of antimicrobial agents to denture base acrylic resin

    Directory of Open Access Journals (Sweden)

    Cristiane S. Alcântara

    2012-12-01

    Full Text Available In order to prolong the clinical longevity of resilient denture relining materials and reduce plaque accumulation, incorporation of antimicrobial agents into these materials has been proposed. However, this addition may affect their properties. OBJECTIVE: This study evaluated the effect of the addition of antimicrobial agents into one soft liner (Soft Confort, Dencril on its peel bond strength to one denture base (QC 20, Dentsply. MATERIAL AND METHODS: Acrylic specimens (n=9 were made (75x10x3 mm and stored in distilled water at 37ºC for 48 h. The drug powder concentrations (nystatin 500,000U - G2; nystatin 1,000,000U - G3; miconazole 125 mg - G4; miconazole 250 mg - G5; ketoconazole 100 mg - G6; ketoconazole 200 mg - G7; chlorhexidine diacetate 5% - G8; and 10% chlorhexidine diacetate - G9 were blended with the soft liner powder before the addition of the soft liner liquid. A group (G1 without any drug incorporation was used as control. Specimens (n=9 (75x10x6 mm were plasticized according to the manufacturers' instructions and stored in distilled water at 37ºC for 24 h. Relined specimens were then submitted to a 180-degree peel test at a crosshead speed of 10 mm/min. Data (MPa were analyzed by analysis of variance (α=0.05 and the failure modes were visually classified. RESULTS: No significant difference was found among experimental groups (p=0.148. Cohesive failure located within the resilient material was predominantly observed in all tested groups. CONCLUSIONS: Peel bond strength between the denture base and the modified soft liner was not affected by the addition of antimicrobial agents.

  11. Continuum in the X-Z---Y weak bonds: Z= main group elements.

    Science.gov (United States)

    Joy, Jyothish; Jose, Anex; Jemmis, Eluvathingal D

    2016-01-15

    The Continuum in the variation of the X-Z bond length change from blue-shifting to red-shifting through zero- shifting in the X-Z---Y complex is inevitable. This has been analyzed by ab-initio molecular orbital calculations using Z= Hydrogen, Halogens, Chalcogens, and Pnicogens as prototypical examples. Our analysis revealed that, the competition between negative hyperconjugation within the donor (X-Z) molecule and Charge Transfer (CT) from the acceptor (Y) molecule is the primary reason for the X-Z bond length change. Here, we report that, the proper tuning of X- and Y-group for a particular Z- can change the blue-shifting nature of X-Z bond to zero-shifting and further to red-shifting. This observation led to the proposal of a continuum in the variation of the X-Z bond length during the formation of X-Z---Y complex. The varying number of orbitals and electrons available around the Z-atom differentiates various classes of weak interactions and leads to interactions dramatically different from the H-Bond. Our explanations based on the model of anti-bonding orbitals can be transferred from one class of weak interactions to another. We further take the idea of continuum to the nature of chemical bonding in general.

  12. Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference.

    Science.gov (United States)

    Chen, Zhenhua; Chen, Xun; Ying, Fuming; Gu, Junjing; Zhang, Huaiyu; Wu, Wei

    2014-10-07

    Using the formulas and techniques developed in Papers I and II of this series, the recently developed second-order perturbation theory based on a valence bond self-consistent field reference function (VBPT2) has been extended by using the internally contracted correction wave function. This ansatz strongly reduces the size of the interaction space compared to the uncontracted wave function and thus improves the capability of the VBPT2 method dramatically. Test calculations show that internally contracted VBPT2 using only a small number of reference valence bond functions, can give results as accuracy as the VBPT2 method and other more sophisticated methods such as full configuration interaction and multireference configuration interaction.

  13. Typing of Human Mycobacterium avium Isolates in Italy by IS1245-Based Restriction Fragment Length Polymorphism Analysis

    Science.gov (United States)

    Lari, Nicoletta; Cavallini, Michela; Rindi, Laura; Iona, Elisabetta; Fattorini, Lanfranco; Garzelli, Carlo

    1998-01-01

    All but 2 of 63 Mycobacterium avium isolates from distinct geographic areas of Italy exhibited markedly polymorphic, multibanded IS1245 restriction fragment length polymorphism (RFLP) patterns; 2 isolates showed the low-number banding pattern typical of bird isolates. By computer analysis, 41 distinct IS1245 patterns and 10 clusters of essentially identical strains were detected; 40% of the 63 isolates showed genetic relatedness, suggesting the existence of a predominant AIDS-associated IS1245 RFLP pattern. PMID:9817900

  14. Ab Initio -Based Bond Order Potential to Investigate Low Thermal Conductivity of Stanene Nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Cherukara, Mathew J. [Argonne National Lab. (ANL), Argonne, IL (United States). X-ray Sciences Division; Narayanan, Badri [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Kinaci, Alper [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Sasikumar, Kiran [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Gray, Stephen K. [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Univ. of Chicago, IL (United States). Computation Inst.; Chan, Maria K. Y. [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Univ. of Chicago, IL (United States). Computation Inst.; Sankaranarayanan, Subramanian K. R. S. [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Univ. of Chicago, IL (United States). Computation Inst.

    2016-08-28

    We introduce a bond order potential (BOP) for stanene based on an ab initio derived training data set. The potential is optimized to accurately describe the energetics, as well as thermal and mechanical properties of a free-standing sheet, and used to study diverse nanostructures of stanene, including tubes and ribbons. As a representative case study, using the potential, we perform molecular dynamics simulations to study stanene’s structure and temperature-dependent thermal conductivity. We find that the structure of stanene is highly rippled, far in excess of other 2-D materials (e.g., graphene), owing to its low in-plane stiffness (stanene: ~ 25 N/m; graphene: ~ 480 N/ m). The extent of stanene’s rippling also shows stronger temperature dependence compared to that in graphene. Furthermore, we find that stanene based nanostructures have significantly lower thermal conductivity compared to graphene based structures owing to their softness (i.e., low phonon group velocities) and high anharmonic response. Our newly developed BOP will facilitate the exploration of stanene based low dimensional heterostructures for thermoelectric and thermal management applications.

  15. Bonded Paths and van der Waals Interactions in Orpiment, As2S3

    Energy Technology Data Exchange (ETDEWEB)

    Gibbs, Gerald V.; Wallace, Adam F.; Zallen, Richard; Downs, R. T.; Ross, Nancy L.; Cox, David F.; Rosso, Kevin M.

    2010-06-17

    Bond critical properties and bond paths have been calculated for the thioarsenide molecular crystal orpiment, As2S3. In addition to the intramolecular As-S bond paths and van der Waals As-S and S-S bond paths within the layers, intermolecular S-S, As-S and As-As van der Waals paths exist between the layers. The S-S bond paths between the layers are identified with the main interlayer restoring forces responsible for the vibrational internal-mode splitting and the low frequency rigid layer modes previously documented in infrared and Raman studies of orpiment. These S-S bond paths are comparable with those calculated for orthorhombic native sulfur and the As4Sn (n = 3,4,5) molecules for several arsenide molecular crystals. The As-S bond paths show that the two nonequivalent arsenic atoms are each coordinated by a highly distorted octahedral array of sulfur atoms. The octahedra consist of three As-S intramolecular bonded interactions and three longer van der Waals interactions (two intramolecular and one intermolecular). One of the arsenic atoms is also coordinated by an arsenic atom in an interlayer As-As bonded interaction. Laplacian isosurface envelopes calculated for the arsenic and sulfur atoms are comparable with those calculated for native arsenic and orthorhombic sulfur. The intermolecular As-S bond paths connect Lewis acid domains on arsenic and an Lewis base domains on sulfur. Van der Waals interactions are traditionally defined as attractive interactions other than those ascribed to bond formation. However, theoretical evidence and arguments, as well as the connection between the bond paths and the vibrational spectra, indicate that the van der Waals interactions in orpiment are directed bonded interactions in the Slater sense. The experimental bond lengths for the As-S and S-S bonded interactions decrease nonlinearly with the increasing value of the electron density at the bond critical point, concomitant with a decrease in the bonded radii of arsenic and

  16. Self-healing polymer gels based on dynamic covalent bonds%基于动态共价键的可自愈合聚合物凝胶

    Institute of Scientific and Technical Information of China (English)

    张云飞; 邓国华

    2012-01-01

    简要介绍了动态共价键既具有普通共价键的高强度和稳定性,又能像分子间作用力(如氢键)那样可逆地断裂和重组的特点,以及基于动态共价键构筑智能凝胶材料的优势。综述了多种动态共价键,如芳香基苯并呋喃酮二聚体(diarylbibenzo furanone,DABBF)、三硫酯(trithiocarbonate,TTC)、芳基硼酸酯、酰腙键(acylhydrazone bond)、双硫键(disulfide bond)等的结构及其动态化学,以及应用它们合成聚合物凝胶的方法、凝胶的自愈合机理和性能。提出了发现和采用多种动态共价键构筑可自愈合聚合物凝胶的趋势,为此须解决多种动态共价键的相容性、凝胶自愈合机理与性能的光谱表征等问题,并加强应用研究。%Dynamic covalent bonds have high mechanical strength and stability like ordinary covalent bonds and can reversibly break and rebuild like intermolecular forces(such as hydrogen bonding).The properties of dynamic covalent bonds are introduced.The advantages of building smart gels based on dynamic covalent bonds are described.Specifically,the structure and dynamic chemistry of diarylbibenzo furanone(DABBF),trithiocarbonate(TTC),phenylboronic aciddiol ester bond,acylhydrazone bond and disulfide bond are reviewed.The methods of utilizing those dynamic covalent bonds to construct dynamic gels with self-healing properties,including the healing mechanisms,are presented.Combining two or more covalent bonds to construct dynamic gels with more complex responsiveness are proposed.Problems,such as compatibility of the dynamic covalent bonds,spectroscopic methods for characterizing self-healing mechanisms and capabilities,and application-oriented systems need to be further investigated.

  17. Solvent-induced O-H vibration red-shifts of oxygen-acids in hydrogen-bonded O-H···base complexes.

    Science.gov (United States)

    Keinan, Sharon; Pines, Dina; Kiefer, Philip M; Hynes, James T; Pines, Ehud

    2015-01-22

    Infrared spectroscopy has been used to characterize the solvent effect on the OH stretching vibrations νOH of phenol, 1-naphthol, 2-naphthol, 1-hydroxypyrene, and ethanol. We distinguish the dielectric (nonspecific) effect of the solvent on ΔνOH, the observed red-shifts in νOH, from the much larger red-shift caused by direct hydrogen (H)-bonding interactions with the solvents. To isolate the solvent dielectric constant ε effect on νOH, the OH oscillator was also studied when it is already H-bonded with an invariant oxygen base, dimethyl sulfoxide. We find that ΔνOH depends importantly on ΔPA, the difference between the proton affinities of the conjugate base of the proton donor and the proton acceptor. For a given H-bonded complex, νOH tends to vary inversely with ε, exhibiting different slopes for polar and nonpolar solvents, i.e., solvents comprising molecules with and without a permanent dipole moment, respectively. We use a two-state valence-bond-based theory to analyze our experimental data. This demonstrates that the OH oscillator acquires a more ionic-like character in the vibrational excited state, i.e., charge transfer; this results in a stronger H-bond in a more anharmonic potential for the OH vibration. The theory distinguishes between nonpolar and polar solvents and successfully accounts for the observed 1/ε and ΔPA variations.

  18. A combined sequence-based and fragment-based characterization of microbial eukaryote assemblages provides taxonomic context for the Terminal Restriction Fragment Length Polymorphism (T-RFLP) method.

    Science.gov (United States)

    Kim, Diane Y; Countway, Peter D; Yamashita, Warren; Caron, David A

    2012-12-01

    Microbial eukaryotes in seawater samples collected from two depths (5 m and 500 m) at the USC Microbial Observatory off the coast of Southern California, USA, were characterized by cloning and sequencing of 18S rRNA genes, as well as DNA fragment analysis of these genes. The sequenced genes were assigned to operational taxonomic units (OTUs), and taxonomic information for the sequence-based OTUs was obtained by comparison to public sequence databases. The sequences were then subjected to in silico digestion to predict fragment sizes, and that information was compared to the results of the T-RFLP method applied to the same samples in order to provide taxonomic context for the environmental T-RFLP fragments. A total of 663 and 678 sequences were analyzed for the 5m and 500 m samples, respectively, which clustered into 157 OTUs and 183 OTUs. The sequences yielded substantially fewer taxonomic units as in silico fragment lengths (i.e., following in silico digestion), and the environmental T-RFLP resulted in the fewest unique OTUs (unique fragments). Bray-Curtis similarity analysis of protistan assemblages was greater using the T-RFLP dataset compared to the sequence-based OTU dataset, presumably due to the inability of the fragment method to differentiate some taxa and an inability to detect many rare taxa relative to the sequence-based approach. Nonetheless, fragments in our analysis generally represented the dominant sequence-based OTUs and putative identifications could be assigned to a majority of the fragments in the environmental T-RFLP results. Our empirical examination of the T-RFLP method identified limitations relative to sequence-based community analysis, but the relative ease and low cost of fragment analysis make this method a useful approach for characterizing the dominant taxa within complex assemblages of microbial eukaryotes in large datasets.

  19. Curve Length Estimation using Vertix Chain Code Curve Length Estimation

    Directory of Open Access Journals (Sweden)

    Habibollah Haron

    2010-09-01

    Full Text Available Most of the applications in image analysis are based on Freeman chain code. In this paper, for the first time, vertex chain code (VCC proposed by Bribiesca is applied to improve length estimation of the 2D digitized curve. The chain code has some preferences such as stable in shifting, turning, mirroring movement of image and has normalized starting point. Due to the variety of length estimator methods, we focused on the three specific techniques. First, the way Bribiesca proposed which is based on counting links between vertices; second, based on maximum length digital straight segments (DSSs and lastly local metrics. The results of these length estimators with the real perimeter are compared. Results thus obtained exhibits thatlength estimation using VCC is nearest to the actual length.

  20. Comparative evaluation of tensile bond strength of a polyvinyl acetate-based resilient liner following various denture base surface pre-treatment methods and immersion in artificial salivary medium: An in vitro study

    Directory of Open Access Journals (Sweden)

    Jacob M Philip

    2012-01-01

    Full Text Available Background and Aim: This study was formulated to evaluate and estimate the influence of various denture base resin surface pre-treatments (chemical and mechanical and combinations upon tensile bond strength between a poly vinyl acetate-based denture liner and a denture base resin. Materials and Methods: A universal testing machine was used for determining the bond strength of the liner to surface pre-treated acrylic resin blocks. The data was analyzed by one-way analysis of variance and the t-test (α =.05. Results: This study infers that denture base surface pre-treatment can improve the adhesive tensile bond strength between the liner and denture base specimens. The results of this study infer that chemical, mechanical, and mechano-chemical pre-treatments will have different effects on the bond strength of the acrylic soft resilient liner to the denture base. Conclusion: Among the various methods of pre-treatment of denture base resins, it was inferred that the mechano-chemical pre-treatment method with air-borne particle abrasion followed by monomer application exhibited superior bond strength than other methods with the resilient liner. Hence, this method could be effectively used to improve bond strength between liner and denture base and thus could minimize delamination of liner from the denture base during function.

  1. Performance of a Nonempirical Density Functional on Molecules and Hydrogen-Bonded Complexes

    CERN Document Server

    Mo, Yuxiang; Car, Roberto; Staroverov, Viktor N; Scuseria, Gustavo E; Tao, Jianmin

    2016-01-01

    Recently, Tao and Mo (TM) derived a new meta-generalized gradient approximation based on a model exchange hole. In this work, the performance of this functional is assessed on standard test sets, using the 6-311++G(3df,3pd) basis set. These test sets include 223 G3/99 enthalpies of formation, 58 electron affinities, 8 proton affinities, 96 bond lengths, 82 harmonic vibrational frequencies, and 10 hydrogen-bonded molecular complexes. Our calculations show that the TM functional can achieve remarkable accuracy for most molecular properties, improving upon non-empirical density functionals considered here. In particular, it delivers the best accuracy for proton affinities, harmonic vibrational frequencies, and hydrogen-bonded dissociation energies and bond lengths, compared to other semilocal density-functional approximations considered in this work.

  2. Intermolecular hydrogen bonding between neutral transition metal hydrides (eta(5)-C5H5)M(CO)3H (M = Mo, W) and bases.

    Science.gov (United States)

    Belkova, Natalia V; Gutsul, Evgenii I; Filippov, Oleg A; Levina, Vladislava A; Valyaev, Dmitriy A; Epstein, Lina M; Lledos, Agusti; Shubina, Elena S

    2006-03-22

    The interaction of CpM(CO)3H (M = Mo, W) hydrides as proton donors with different bases (B = pyridine, (n-Oc)3PO, ((CH3)2N)3PO, H3BNEt3) was studied by variable temperature IR spectroscopy and theoretically by DFT/B3LYP calculations. The data obtained show for the first time the formation of intermolecular hydrogen bonds between the neutral transition metal hydrides and bases in solutions of low polarity. These M-H...B hydrogen bonds are shown to precede the hydrides' deprotonation.

  3. Effectively Exerting the Reinforcement of Dopamine Reduced Graphene Oxide on Epoxy-Based Composites via Strengthened Interfacial Bonding.

    Science.gov (United States)

    Li, Wenbin; Shang, Tinghua; Yang, Wengang; Yang, Huichuan; Lin, Song; Jia, Xiaolong; Cai, Qing; Yang, Xiaoping

    2016-05-25

    The effects of dopamine reduced graphene oxide (pDop-rGO) on the curing activity and mechanical properties of epoxy-based composites were evaluated. Taking advantage of self-polymerization of mussel-inspired dopamine, pDop-rGO was prepared through simultaneous functionalization and reduction of graphene oxide (GO) via polydopamine coating. Benefiting from the universal binding ability of polydopamine, good dispersion of pDop-rGO in epoxy matrix was able to be achieved as the content of pDop-rGO being below 0.2 wt %. Curing kinetics of epoxy composites with pDop-rGO were systematically studied by nonisothermal differential scanning calorimetry (DSC). Compared to the systems of neat epoxy or epoxy composites containing GO, epoxy composites loaded with pDop-rGO showed lower activation energy (Eα) over the range of cure (α). It revealed that the amino-bearing pDop-rGO was able to react with epoxy matrix and enhance the curing reactions as an amine-type curing agent. The nature of the interactions at GO-epoxy interface was further evaluated by Raman spectroscopy, confirming the occurrence of chemical bonding. The strengthened interfacial adhesion between pDop-rGO and epoxy matrix thus enhanced the effective stress transfer in the composites. Accordingly, the tensile and flexural properties of EP/pDop-rGO composites were enhanced due to both the well dispersion and strong interfacial bonding of pDop-rGO in epoxy matrix.

  4. Halogen Bonding in Organic Synthesis and Organocatalysis.

    Science.gov (United States)

    Bulfield, David; Huber, Stefan M

    2016-10-01

    Halogen bonding is a noncovalent interaction similar to hydrogen bonding, which is based on electrophilic halogen substituents. Hydrogen-bonding-based organocatalysis is a well-established strategy which has found numerous applications in recent years. In light of this, halogen bonding has recently been introduced as a key interaction for the design of activators or organocatalysts that is complementary to hydrogen bonding. This Concept features a discussion on the history and electronic origin of halogen bonding, summarizes all relevant examples of its application in organocatalysis, and provides an overview on the use of cationic or polyfluorinated halogen-bond donors in halide abstraction reactions or in the activation of neutral organic substrates.

  5. Performance evaluation of titanium dioxide based dye-sensitized solar cells under the influence of anodization steps, nanotube length and ionic liquid-free redox electrolyte solvents

    Science.gov (United States)

    Cheong, Y. L.; Beh, K. P.; Yam, F. K.; Hassan, Z.

    2016-06-01

    In this work, highly ordered titanium dioxide (TiO2) nanotube (NT) arrays were synthesized on titanium foil using electrochemical anodization method. The morphological aspects of the nanotubes based on different anodization duration and number of anodization steps (maximum two) have been investigated. The nanotube arrays subsequently used as photoanode in a dye-sensitized solar cell (DSSC) assembly. The studies on the effects of different solvents for triiodide/iodide redox electrolyte and NT length towards the performance of DSSC were conducted. It is known that electrolyte solvent can significantly affect the photovoltaic conversion efficiency. It is noteworthy that longer NT length tends to yield higher efficiency due to better dye adsorption. However, when the NTs exceeded certain length the efficiency decreases instead. Meanwhile, a comparison of DSSC performance based on number of anodization steps on titanium was performed. Highly ordered NT arrays could be obtained using two-steps anodization, which proved to have positive effects on the DSSC performance. The highest photovoltaic conversion efficiency in this work is 2.04%, achieved by two-step anodization. The corresponding average nanotubes length was ˜18 μm, with acetonitrile (ACN) as the redox electrolyte solvent.

  6. Balancing Hydrogen Bonding and van der Waals Interactions in Cyclohexane-Based Bisamide and Bisurea Organogelators

    NARCIS (Netherlands)

    Zweep, Nick; Hopkinson, Andrew; Meetsma, Auke; Browne, Wesley R.; Feringa, Ben L.; van Esch, Jan H.; Zweep, Niek

    2009-01-01

    The solvent dependence of the gelation properties, the thermotropic behavior, and the melting enthalpy of a series of enantiomerically pure cyclohexane-based bisamide and bisurea compounds are reported. The two series of gelators examined are related structurally with the intermolecular interactions

  7. Port-Based Modeling of Dynamic Systems in Terms of Bond Graphs

    NARCIS (Netherlands)

    Breedveld, Peter C.; Troch, I.; Breitenecker, F.

    2006-01-01

    Port-based modeling of dynamic systems is the topic of the first chapter of the book that will be one of the main results of the European project ‘Geometric Network Modeling and Control of Complex Physical Systems’ (GEOPLEX, IST-2001-34166, Key Action, Action line KAIV: Essential Technologies and In

  8. Mapping the force-field of a hydrogen bonded assembly

    Science.gov (United States)

    Moriarty, Philip

    2014-03-01

    Hydrogen-bonding underpins the structure, properties, and dynamics of a vast array of systems spanning a wide variety of scientific fields. From the striking complexity of the phase diagram of H2O and the elegance of base pair interactions in DNA, to the directionality inherent in supramolecular self-assembly at surfaces, hydrogen bonds play an essential role in directing intermolecular forces. Yet fundamental aspects of the H-bond, including the magnitude of the force and binding energy, force constant, and decay length associated with the interaction, have been vigorously debated for many decades. I will discuss how dynamic force microscopy (DFM) using a qPlus sensor can quantitatively map the tip-sample force-field for naphthalene tetracarboxylic diimide (NTCDI) molecules hydrogen-bonded in 2D assemblies. A comparison of experimental images and force spectra with their simulated counterparts from density functional theory calculations shows that image contrast due to intermolecular hydrogen bonds arises fundamentally from charge density depletion due to strong tip-sample interactions. Interpretation of DFM images of hydrogen bonds therefore necessitates detailed consideration of the coupled tip-molecule system: analyses based on intermolecular charge density in the absence of the tip fail to capture the essential physical chemistry underpinning the imaging mechanism.

  9. Electro-Discharge Fine Truing of Metal-Bonded Fine-Grain Diamond Wheel Based on Real-Time Monitoring

    Institute of Scientific and Technical Information of China (English)

    JIN Weidong; REN Chengzu; HUA Jinhai; WANG Taiyong

    2005-01-01

    A data acquisition system based on LabVIEW is designed and implemented, and electro-discharge(ED) fine truing of metal-bonded fine-grain diamond wheel based on real-time monitoring is researched. Real-time monitoring not only makes efficient impulse specification of ED truing easily obtained, but also is good for timely identifying no-load, avoiding short circuit and arc discharge phenomena and then for obtaining normal machining state. ED fine truing of the fine-grain wheel includes two steps: rough truing for high efficiency and fine truing for high precision. Final ED truing precision and efficiency not only depend on electric process specification, but also is concerned with electrode shape, insulated performance of operating fluid and vertical feed quantity value and frequency. Experiments indicate that ED fine truing based on real-time monitoring can improve the truing precision and efficiency. Average machining efficiency of W10 wheel is about 0.95 μm/min; the final run-out by ED truing is less than 2 μm.

  10. Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules.

    Science.gov (United States)

    Marrero-Ponce, Yovani; Martínez-Albelo, Eugenio R; Casañola-Martín, Gerardo M; Castillo-Garit, Juan A; Echevería-Díaz, Yunaimy; Zaldivar, Vicente Romero; Tygat, Jan; Borges, José E Rodriguez; García-Domenech, Ramón; Torrens, Francisco; Pérez-Giménez, Facundo

    2010-11-01

    Novel bond-level molecular descriptors are proposed, based on linear maps similar to the ones defined in algebra theory. The kth edge-adjacency matrix (E(k)) denotes the matrix of bond linear indices (non-stochastic) with regard to canonical basis set. The kth stochastic edge-adjacency matrix, ES(k), is here proposed as a new molecular representation easily calculated from E(k). Then, the kth stochastic bond linear indices are calculated using ES(k) as operators of linear transformations. In both cases, the bond-type formalism is developed. The kth non-stochastic and stochastic total linear indices are calculated by adding the kth non-stochastic and stochastic bond linear indices, respectively, of all bonds in molecule. First, the new bond-based molecular descriptors (MDs) are tested for suitability, for the QSPRs, by analyzing regressions of novel indices for selected physicochemical properties of octane isomers (first round). General performance of the new descriptors in this QSPR studies is evaluated with regard to the well-known sets of 2D/3D MDs. From the analysis, we can conclude that the non-stochastic and stochastic bond-based linear indices have an overall good modeling capability proving their usefulness in QSPR studies. Later, the novel bond-level MDs are also used for the description and prediction of the boiling point of 28 alkyl-alcohols (second round), and to the modeling of the specific rate constant (log k), partition coefficient (log P), as well as the antibacterial activity of 34 derivatives of 2-furylethylenes (third round). The comparison with other approaches (edge- and vertices-based connectivity indices, total and local spectral moments, and quantum chemical descriptors as well as E-state/biomolecular encounter parameters) exposes a good behavior of our method in this QSPR studies. Finally, the approach described in this study appears to be a very promising structural invariant, useful not only for QSPR studies but also for similarity

  11. Estimation of genome length

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The genome length is a fundamental feature of a species. This note outlined the general concept and estimation method of the physical and genetic length. Some formulae for estimating the genetic length were derived in detail. As examples, the genome genetic length of Pinus pinaster Ait. and the genetic length of chromosome Ⅵ of Oryza sativa L. were estimated from partial linkage data.

  12. Ultrafast OH-stretching frequency shifts of hydrogen- bonded 2-naphthol photoacid-base complexes in solution

    Directory of Open Access Journals (Sweden)

    Batista VictorS.

    2013-03-01

    Full Text Available We characterize the transient solvent-dependent OH-stretching frequency shifts of photoacid 2-naphthol hydrogen-bonded with CH3CN in the S0- and S1-states using a combined experimental and theoretical approach, and disentangle specific hydrogen-bonding contributions from nonspecific dielectric response.

  13. Redshift or adduct stabilization -- a computational study of hydrogen bonding in adducts of protonated carboxylic acids

    DEFF Research Database (Denmark)

    Olesen, Solveig Gaarn; Hammerum, Steen

    2009-01-01

    not always yield consistent predictions, as illustrated by the hydrogen bonds formed by the E and Z OH groups of protonated carboxylic acids. The delta-PA and the stabilization of a series of hydrogen bonded adducts indicate that the E OH group forms the stronger hydrogen bonds, whereas the bond length...... carboxylic acids are different. The OH bond length and IR redshift afford the better measure of hydrogen bond strength....

  14. Short and long term behaviour of externally bonded fibre reinforced polymer laminates with bio-based resins for flexural strengthening of concrete beams

    Science.gov (United States)

    McSwiggan, Ciaran

    The use of bio-based resins in composites for construction is emerging as a way to reduce of embodied energy produced by a structural system. In this study, two types of bio-based resins were explored: an epoxidized pine oil resin blend (EP) and a furfuryl alcohol resin (FA) derived from corn cobs and sugar cane. Nine large-scale reinforced concrete beams strengthened using externally bonded carbon and glass fibre reinforced bio-based polymer (CFRP and GFRP) sheets were tested. The EP resin resulted in a comparable bond strength to conventional epoxy (E) when used in wet layup, with a 7% higher strength for CFRP. The FA resin, on the other hand, resulted in a very weak bond, likely due to concrete alkalinity affecting curing. However, when FA resin was used to produce prefabricated cured CFRP plates which were then bonded to concrete using conventional epoxy paste, it showed an excellent bond strength. The beams achieved an increase in peak load ranging from 18-54% and a 9-46% increase in yielding load, depending on the number of FRP layers and type of fibres and resin. Additionally, 137 concrete prisms with a mid-span half-depth saw cut were used to test CFRP bond durability, and 195 CFRP coupons were used to examine tensile strength durability. Specimens were conditioned in a 3.5% saline solution at 23, 40 or 50°C, for up to 240 days. Reductions in bond strength did not exceed 15%. Bond failure of EP was adhesive with traces of cement paste on CFRP, whereas that of FA was cohesive with a thicker layer of concrete on CFRP, suggesting that the bond between FA and epoxy paste is excellent. EP tension coupons had similar strength and modulus to E resin, whereas FA coupons had a 9% lower strength and 14% higher modulus. After 240 days of exposure, maximum reductions in tensile strength were 8, 19 and 10% for EP, FA and E resins, respectively. Analysis of Variance (ANOVA) was also performed to assess the significance of the reductions observed. High degrees of

  15. Zirconia-based luminescent organic-inorganic hybrid materials with ternary europium (III) complexes bonded

    Science.gov (United States)

    Yang, Jing; Li, Zhiqiang; Xu, Yang; Wang, Yige

    2016-05-01

    In this work, a novel red-emitting organic-inorganic hybrid material with europium (III) lanthanide β-diketonate complexes linked to a zirconia was reported, which was realized by adduct formation with zirconia-tethered terpyridine moieties. Luminescence enhancement of the hybrid material has been observed compared with pure Eu(tta)3·2H2O. Transparent and strongly luminescent thin films based on PMMA were also prepared at room temperature, which are highly luminescent under UV-light irradiation and possess a promising prospect in the area of optics.

  16. 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.

  17. 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...

  18. Correlation between topological band character and chemical bonding in a Bi14Rh3I9-based family of insulators

    Science.gov (United States)

    Rasche, Bertold; Isaeva, Anna; Ruck, Michael; Koepernik, Klaus; Richter, Manuel; van den Brink, Jeroen

    2016-02-01

    Recently the presence of topologically protected edge-states in Bi14Rh3I9 was confirmed by scanning tunnelling microscopy consolidating this compound as a weak 3D topological insulator (TI). Here, we present a density-functional-theory-based study on a family of TIs derived from the Bi14Rh3I9 parent structure via substitution of Ru, Pd, Os, Ir and Pt for Rh. Comparative analysis of the band-structures throughout the entire series is done by means of a unified minimalistic tight-binding model that evinces strong similarity between the quantum-spin-Hall (QSH) layer in Bi14Rh3I9 and graphene in terms of -molecular orbitals. Topologically non-trivial energy gaps are found for the Ir-, Rh-, Pt- and Pd-based systems, whereas the Os- and Ru-systems remain trivial. Furthermore, the energy position of the metal -band centre is identified as the parameter which governs the evolution of the topological character of the band structure through the whole family of TIs. The -band position is shown to correlate with the chemical bonding within the QSH layers, thus revealing how the chemical nature of the constituents affects the topological band character.

  19. Studies on Physico-Mechanical and Explosive Characteristics of RDX/HMX-Based Castable Plastic-Bonded Explosives

    Directory of Open Access Journals (Sweden)

    J. S. Gharia

    1998-01-01

    Full Text Available Conventional cast explosives (RDX/TNT have major drawbacks of poor mechanical properties,shrinkages and higher sensitivity .These properties can be improved by applying plastic bindersystems. The plastic-bonded explosive (PBX is a composite material in which solid explosive particles are dispersed in a polymer matrix. The present paper describes the development of anitramine/hydroxy-terminated polybutadiene (HTPB-based castable PBX. The PBXs were processed as per standard procedures. Bimodal/trimodal particle size system was selected to reach asolid loading of 88 wt per cent. High solid loading was made possible through proper combination ofcoarse/fine ratio of solid ingredients, which was based on a number of tap density experiments.Processability of the binder system was studied by using various wetting agents as well as by selectingbinder/plasticizer ratios. Mechanical properties of the PBXs were enhanced by different crosslinkingagents. The explosive properties ofPBXs including detonation velocity , processability and sensitivityto different types of stimuli, were studied. The results show that PBXs can be manufactured withdetonation properties better than those of composition B/octol with the added advantages of superiorthermal and sensitivity characteristics.

  20. Effects of Piezoelectric (PZT) Sensor Bonding and the Characteristics of the Host Structure on Impedance Based Structural Health Monitoring

    Science.gov (United States)

    Jalloh, Abdul

    2005-01-01

    This study was conducted to investigate the effects of certain factors on the impedance signal in structural health monitoring. These factors were: the quality of the bond between the sensor and the host structure, and the characteristics of the host structure, such as geometry, mass, and material properties. This work was carried out to answer a set of questions, related to these factors, that were developed by the project team. The project team was comprised of Dr. Doug Ramers and Dr. Abdul Jalloh of the Summer Faculty Fellowship Program, Mr. Arnaldo Colon- Perez, a student intern from the University of Puerto Rico of Turabo, and Mr. John Lassiter and Mr. Bob Engberg of the Structural and Dynamics Test Group at NASA Marshall Space Flight Center (MSFC). This study was based on a review of the literature on structural health monitoring to investigate the factors referred to above because there was not enough time to plan and conduct the appropriate tests at MSFC during the tenure of the Summer Faculty Fellowship Program project members. The surveyed literature documents works on structural health monitoring that were based on laboratory tests that were conducted using bolted trusses and other civil engineering type structures for the most part. These are not the typical types of structures used in designing and building NASA s space vehicles and systems. It was therefore recommended that tests be conducted using NASA type structures, such as pressure vessels, to validate the observations made in this report.