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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. Atomic Structures of the Molecular Components in DNA and RNA based on Bond Lengths as Sums of Atomic Radii

    OpenAIRE

    Heyrovska, Raji

    2007-01-01

    The interpretation by the author in recent years of bond lengths as sums of the relevant atomic or ionic radii has been extended here to the bonds in the skeletal structures of adenine, guanine, thymine, cytosine, uracil, ribose, deoxyribose and phosphoric acid. On examining the bond length data in the literature, it has been found that the averages of the bond lengths are close to the sums of the corresponding atomic covalent radii of carbon, nitrogen, oxygen, hydrogen and phosphorus. Thus, ...

  5. Atomic Structures of the Molecular Components in DNA and RNA based on Bond Lengths as Sums of Atomic Radii

    CERN Document Server

    Heyrovska, Raji

    2007-01-01

    The interpretation by the author in recent years of bond lengths as sums of the relevant atomic or ionic radii has been extended here to the bonds in the skeletal structures of adenine, guanine, thymine, cytosine, uracil, ribose, deoxyribose and phosphoric acid. On examining the bond length data in the literature, it has been found that the averages of the bond lengths are close to the sums of the corresponding atomic covalent radii of carbon, nitrogen, oxygen, hydrogen and phosphorus. Thus, the conventional molecular structures have been resolved here, for the first time, into probable atomic structures.

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

    OpenAIRE

    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...

  7. 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.

  8. 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

  9. 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

  10. V-V Bond-Length Fluctuations in Vox

    OpenAIRE

    Goodenough, J. B.; Rivadulla, F.; E. Winkler; Zhou, J. -S.

    2002-01-01

    We report a significantly stronger suppression of the phonon contribution to the thermal conductivity in VOx than can be accounted for by disorder of the 16 % atomic vacancies present in VO. Since the transition from localized to itinerant electronic behavior is first-order and has been shown to be characterized by bond-length fluctuations in several transition-metal oxides with the perovskite structure, we propose that cooperative V-V bond-length fluctuations play a role in VO similar to the...

  11. 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…

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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...

  20. Various Carbon to Carbon Bond Lengths Inter-related via the Golden Ratio, and their Linear Dependence on Bond Energies

    CERN Document Server

    Heyrovska, Raji

    2008-01-01

    This work presents the relations between the carbon to carbon bond lengths in the single, double and triple bonds and in graphite, butadiene and benzene. The Golden ratio, which was shown to divide the Bohr radius into two parts pertaining to the charged particles, the electron and proton, and to divide inter-atomic distances into their cationic and anionic radii, also plays a role in the carbon-carbon bonds and in the ionic/polar character of those in graphite, butadiene and benzene. Further, the bond energies of the various CC bonds are shown to vary linearly with the bond lengths.

  1. 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.

  2. 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.

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

    Science.gov (United States)

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

    2016-06-01

    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. PMID:27276956

  4. 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.

  5. 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.

  6. 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.

  7. 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...

  8. 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.

  9. 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.

  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. Various Carbon to Carbon Bond Lengths Inter-related via the Golden Ratio, and their Linear Dependence on Bond Energies

    OpenAIRE

    Heyrovska, Raji

    2008-01-01

    This work presents the relations between the carbon to carbon bond lengths in the single, double and triple bonds and in graphite, butadiene and benzene. The Golden ratio, which was shown to divide the Bohr radius into two parts pertaining to the charged particles, the electron and proton, and to divide inter-atomic distances into their cationic and anionic radii, also plays a role in the carbon-carbon bonds and in the ionic/polar character of those in graphite, butadiene and benzene. Further...

  14. Effect of Different Bar Embedment Length on Bond-Slip in Plain and Fiber Reinforced Concrete

    NARCIS (Netherlands)

    Jankovic, D.; Chopra, M.B.; Kunnath, S.K.

    2001-01-01

    This research aims to study the behaviour of the concrete-steel bond using numerical models, taking into account the effect of the different bar embedment length. Both plain and fiber reinforced concrete (FRC) are modeled. The interface bond stress as well as load-displacement response of the reinfo

  15. Atomic Structures of all the Twenty Essential Amino Acids and a Tripeptide, with Bond Lengths as Sums of Atomic Covalent Radii

    OpenAIRE

    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, t...

  16. 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.

  17. NEXAFS Chemical State and Bond Lengths of p-Aminobenzoic Acid in Solution and Solid State

    Science.gov (United States)

    Stevens, J. S.; Gainar, A.; Suljoti, E.; Xiao, J.; Golnak, R.; Aziz, E. F.; Schroeder, S. L. M.

    2016-05-01

    Solid-state and solution pH-dependent NEXAFS studies allow direct observation of the electronic state of para-aminobenzoic acid (PABA) as a function of its chemical environment, revealing the chemical state and bonding of the chemical species. Variations in the ionization potential (IP) and 1s→π* resonances unequivocally identify the chemical species (neutral, cationic, or anionic) present and the varying local environment. Shifts in σ* shape resonances relative to the IP in the NEXAFS spectra vary with C-N bond length, and the important effect of minor alterations in bond length is confirmed with nitrogen FEFF calculations, leading to the possibility of bond length determination in solution.

  18. 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. PMID:17078623

  19. 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.

  20. 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.

  1. 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

  2. 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.

    Science.gov (United States)

    Gibbs, G V; Cox, D F; Rosso, K M; Ross, N 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, rho(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, rho(rc), the Laplacian, triangle down2rho(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 rho(rc) and triangle down2rho(rc) are larger for pyrite and marcasite, indicating that the accumulation and local concentration of rho(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 high-spin 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 rho(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

  3. 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.

  4. Cavity partition and functionalization of a [2+3] organic molecular cage by inserting polar P[double bond, length as m-dash]O bonds.

    Science.gov (United States)

    Feng, Genfeng; Liu, Wei; Peng, Yuxin; Zhao, Bo; Huang, Wei; Dai, Yafei

    2016-07-28

    The cavity of a [2+3] organic molecular cage was partitioned and functionalized by inserting inner-directed P[double bond, length as m-dash]O bonds, which shows CO2 capture and CH4 exclusion due to the size-matching and polarity effects. Computational results demonstrate that the successful segmentation via polar P[double bond, length as m-dash]O bonds facilitates the CO2 molecules to reside selectively inside the cavity. PMID:27356151

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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% .

  11. 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.

  12. 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.

  13. Relationship between the lengths of covalent and intermolecular bonds in X-H...Y bridges

    International Nuclear Information System (INIS)

    The formula exp(-ln2((rXH - r0XH)/(rsymXH - r0XH))5/3) + exp(-ln2((rYH - r0YH)/(rsymYH - r0YH))5/3) = 1 is proposed, which relates the lengths of both covalent and hydrogen bonds in homo- and heterobridges. This formula is justified by the experimental data from the CSD bank, which was obtained by neutron diffraction for 108 O-H...N hydrogen bridges with bond angles exceeding 170o.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. Charge transfer mobility of naphthodithiophenediimide derivative: Normal-mode and bond length relaxation analysis

    Science.gov (United States)

    Liu, Xiaoyan; Liu, Yujuan; Zheng, Yujun

    2016-02-01

    In this letter, the charge transfer mobility of naphthalenediimide (NDTI) derivative is investigated. By employing the normal-mode analysis and bond length relaxation analysis, the influences of chemical elements on reorganization energies and intermolecular electronic couplings are investigated in NDTI derivative. The results show that the introduction of atom O would decrease reorganization energy in hole-hopping process and increase electronic coupling. This analysis encourages the molecular and material design in organic semiconductors.

  20. Influence of fibreglass post design and lengths on the bond strength

    OpenAIRE

    Paulo César Freitas Santos Filho; Bruno Rodrigues Reis; Crisnicaw Veríssimo; Paulo Vinicius Soares; Murilo Souza Menezes; Carlos José Soares

    2013-01-01

    Post retention in root canal is an important factor on the clinical success of restorations in endodontically treated teeth. AIM: To evaluate the effect of luting agent, fibreglass post design and lengths on the bond strength of posts. MATERIALS AND METHOD: One hundred eighty single-rooted teeth were root filled and prepared to receive either a parallel-sided and serrated fibreglass post or a tapered and smooth fibreglass post (n=90). The posts were cemented with the following resin cements: ...

  1. 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.

  2. NEXAFS Sensitivity to Bond Lengths in Complex Molecular Materials: A Study of Crystalline Saccharides.

    Science.gov (United States)

    Gainar, Adrian; Stevens, Joanna S; Jaye, Cherno; Fischer, Daniel A; Schroeder, Sven L M

    2015-11-12

    Detailed analysis of the C K near-edge X-ray absorption fine structure (NEXAFS) spectra of a series of saccharides (fructose, xylose, glucose, galactose, maltose monohydrate, α-lactose monohydrate, anhydrous β-lactose, cellulose) indicates that the precise determination of IPs and σ* shape resonance energies is sensitive enough to distinguish different crystalline saccharides through the variations in their average C-OH bond lengths. Experimental data as well as FEFF8 calculations confirm that bond length variations in the organic solid state of 10(-2) Å can be experimentally detected, opening up the possibility to use NEXAFS for obtaining incisive structural information for molecular materials, including noncrystalline systems without long-range order such as dissolved species in solutions, colloids, melts, and similar amorphous phases. The observed bond length sensitivity is as good as that originally reported for gas-phase and adsorbed molecular species. NEXAFS-derived molecular structure data for the condensed phase may therefore be used to guide molecular modeling as well as to validate computationally derived structure models for such systems. Some results indicate further analytical value in that the σ* shape resonance analysis may distinguish hemiketals from hemiacetals (i.e., derived from ketoses and aldoses) as well as α from β forms of otherwise identical saccharides. PMID:26459024

  3. 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

  4. 纤维束埋置长度对纤维编织网与混凝土的黏结性能的影响%Influence of initial bond length on bond behavior between textile and concrete

    Institute of Scientific and Technical Information of China (English)

    金贺楠; 王伯昕; 满腾

    2014-01-01

    纤维编织网与混凝土能否协调工作取决于两者之间的黏结强度。通过拉拔试验,分析了纤维束埋置长度对纤维网与混凝土黏结性能的影响,分析了纤维编织网与混凝土之间应力传递的机理。试验结果表明:随纤维束埋长增长,纤维束的极限拉拔力不断增加,平均黏结强度降低。最后提出了最佳埋置长度的取值和基本锚固长度的计算公式。%Whether textile and concrete can coordinate with each other is related to their bond behavior.The influence of initial bond length on bond behavior between textile and concrete was investigated based on the pull-out tests.Meanwhile the mechanism of the bond stress how is transferred from concrete matrix to textile is reviewed.The results showed that the ultimate pull force increases and the aver-age bond strength declines with the enhancement of initial bond length.Finally the best value of initial bond length and the formula of basic anchorage length are recommended in this paper.

  5. 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

  6. 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.

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

    Directory of Open Access Journals (Sweden)

    Jefferson Vinicius Bozelli

    2013-12-01

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

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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

  17. 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.

  18. 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

    from conjugated double bonds (5.65, 5.94, and 6.28 ppm) in cells exposed to vaccenic acid, revealing that vaccenic acid upon uptake by the HepG2 cells is converted into a conjugated fatty acid. Upon exposure of the HepG2 cells to either butyric acid (C4:0), caproic acid (C6:0), lauric acid (C12......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......-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...

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

    Directory of Open Access Journals (Sweden)

    RENDY THAMRIN

    2016-06-01

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

  20. 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.

  1. 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.

  2. 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.

  3. Recodable surfaces based on switchable hydrogen bonds.

    Science.gov (United States)

    Wedler-Jasinski, Nils; Delbosc, Nicolas; Virolleaud, Marie-Alice; Montarnal, Damien; Welle, Alexander; Barner, Leonie; Walther, Andreas; Bernard, Julien; Barner-Kowollik, Christopher

    2016-07-01

    We introduce recodable surfaces solely based on reversible artificial hydrogen bonding interactions. We show that a symmetrical oligoamide (SOA) attached to poly(methyl methacrylate) (PMMA) can be repeatedly immobilized and cleaved off spatially defined surface domains photochemically functionalized with asymmetric oligoamides (AOAs). The spatially resolved recodability is imaged and quantified via ToF-SIMS. PMID:27339101

  4. 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.)

  5. 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.

  6. 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.

  7. Atomic Structures of Graphene, Benzene and Methane with Bond Lengths as Sums of the Single, Double and Resonance Bond Radii of Carbon

    CERN Document Server

    Heyrovska, Raji

    2008-01-01

    Two dimensional layers of graphene are currently drawing a great attention in fundamental and applied nanoscience. Graphene consists of interconnected hexagons of carbon atoms as in graphite. This article presents for the first time the structures of graphene at the atomic level and shows how it differs from that of benzene, due to the difference in the double bond and resonance bond based radii of carbon. The carbon atom of an aliphatic compound such as methane has a longer covalent single bond radius as in diamond. All the atomic structures presented here have been drawn to scale.

  8. 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.

  9. 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.

  10. Atomic Structures of Graphene, Benzene and Methane with Bond Lengths as Sums of the Single, Double and Resonance Bond Radii of Carbon

    OpenAIRE

    Heyrovska, Raji

    2008-01-01

    Two dimensional layers of graphene are currently drawing a great attention in fundamental and applied nanoscience. Graphene consists of interconnected hexagons of carbon atoms as in graphite. This article presents for the first time the structures of graphene at the atomic level and shows how it differs from that of benzene, due to the difference in the double bond and resonance bond based radii of carbon. The carbon atom of an aliphatic compound such as methane has a longer covalent single b...

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. A method of coupling the Paternò-Büchi reaction with direct infusion ESI-MS/MS for locating the C[double bond, length as m-dash]C bond in glycerophospholipids.

    Science.gov (United States)

    Stinson, Craig A; Xia, Yu

    2016-06-21

    Tandem mass spectrometry (MS/MS) coupled with soft ionization is established as an essential platform for lipid analysis; however, determining high order structural information, such as the carbon-carbon double bond (C[double bond, length as m-dash]C) location, remains challenging. Recently, our group demonstrated a method for sensitive and confident lipid C[double bond, length as m-dash]C location determination by coupling online the Paternò-Büchi (PB) reaction with nanoelectrospray ionization (nanoESI) and MS/MS. Herein, we aimed to expand the scope of the PB reaction for lipid analysis by enabling the reaction with infusion ESI-MS/MS at much higher flow rates than demonstrated in the nanoESI setup (∼20 nL min(-1)). In the new design, the PB reaction was effected in a fused silica capillary solution transfer line, which also served as a microflow UV reactor, prior to ESI. This setup allowed PB reaction optimization and kinetics studies. Under optimized conditions, a maximum of 50% PB reaction yield could be achieved for a standard glycerophosphocholine (PC) within 6 s of UV exposure over a wide flow rate range (0.1-10 μL min(-1)). A solvent composition of 7 : 3 acetone : H2O (with 1% acid or base modifier) allowed the highest PB yields and good lipid ionization, while lower yields were obtained with an addition of a variety of organic solvents. Radical induced lipid peroxidation was identified to induce undesirable side reactions, which could be effectively suppressed by eliminating trace oxygen in the solution via N2 purge. Finally, the utility of coupling the PB reaction with infusion ESI-MS/MS was demonstrated by analyzing a yeast polar lipid extract where C[double bond, length as m-dash]C bond locations were revealed for 35 glycerophospholipids (GPs). PMID:26892746

  17. 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.

  18. 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

    2013-03-01

    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.

  19. Valuing Convertible Bonds Based on LSRQM Method

    Directory of Open Access Journals (Sweden)

    Jian Liu

    2014-01-01

    Full Text Available Convertible bonds are one of the essential financial products for corporate finance, while the pricing theory is the key problem to the theoretical research of convertible bonds. This paper demonstrates how to price convertible bonds with call and put provisions using Least-Squares Randomized Quasi-Monte Carlo (LSRQM method. We consider the financial market with stochastic interest rates and credit risk and present a detailed description on calculating steps of convertible bonds value. The empirical results show that the model fits well the market prices of convertible bonds in China’s market and the LSRQM method is effective.

  20. 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

  1. 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.

  2. Theory of tunneling across hydrogen-bonded base pairs for DNA recognition and sequencing

    Science.gov (United States)

    Lee, Myeong H.; Sankey, Otto F.

    2009-05-01

    We present the results of first-principles calculations for the electron tunnel current through hydrogen-bonded DNA base pairs and for (deoxy)nucleoside-nucleobase pairs. Electron current signals either through a base pair or through a deoxynucleoside-nucleobase pair are a potential mechanism for recognition or identification of the DNA base on a single-stranded DNA polymer. Four hydrogen-bonded complexes are considered: guanine-cytosine, diaminoadenine-thymine, adenine-thymine, and guanine-thymine. First, the electron tunneling properties are examined through their complex band structure (CBS) and the metal contact’s Fermi-level alignment. For gold contacts, the metal Fermi level lies near the highest occupied molecular orbital for all DNA base pairs. The decay constant determined by the complex band structure at the gold Fermi level shows that tunnel current decays more slowly for base pairs with three hydrogen bonds (guanine-cytosine and diaminoadenine-thymine) than for base pairs with two hydrogen bonds (adenine-thymine and guanine-thymine). The decay length and its dependence on hydrogen-bond length are examined. Second, the conductance is computed using density functional theory Green’s-function scattering methods and these results agree with estimates made from the tunneling decay constant obtained from the CBS. Changing from a base pair to a deoxynucleoside-nucleobase complex shows a significant decrease in conductance. It also becomes difficult to distinguish the current signal by only the number of hydrogen bonds.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. Accurate rotational constant and bond lengths of hexafluorobenzene by femtosecond rotational Raman coherence spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Den, Takuya S.; Frey, Hans-Martin; Leutwyler, Samuel, E-mail: leutwyler@dcb.unibe.ch [Departement für Chemie und Biochemie, Universität Bern, Freiestrasse 3, CH-3000 Bern 9 (Switzerland)

    2014-11-21

    The gas-phase rotational motion of hexafluorobenzene has been measured in real time using femtosecond (fs) time-resolved rotational Raman coherence spectroscopy (RR-RCS) at T = 100 and 295 K. This four-wave mixing method allows to probe the rotation of non-polar gas-phase molecules with fs time resolution over times up to ∼5 ns. The ground state rotational constant of hexafluorobenzene is determined as B{sub 0} = 1029.740(28) MHz (2σ uncertainty) from RR-RCS transients measured in a pulsed seeded supersonic jet, where essentially only the v = 0 state is populated. Using this B{sub 0} value, RR-RCS measurements in a room temperature gas cell give the rotational constants B{sub v} of the five lowest-lying thermally populated vibrationally excited states ν{sub 7/8}, ν{sub 9}, ν{sub 11/12}, ν{sub 13}, and ν{sub 14/15}. Their B{sub v} constants differ from B{sub 0} by between −1.02 MHz and +2.23 MHz. Combining the B{sub 0} with the results of all-electron coupled-cluster CCSD(T) calculations of Demaison et al. [Mol. Phys. 111, 1539 (2013)] and of our own allow to determine the C-C and C-F semi-experimental equilibrium bond lengths r{sub e}(C-C) = 1.3866(3) Å and r{sub e}(C-F) = 1.3244(4) Å. These agree with the CCSD(T)/wCVQZ r{sub e} bond lengths calculated by Demaison et al. within ±0.0005 Å. We also calculate the semi-experimental thermally averaged bond lengths r{sub g}(C-C)=1.3907(3) Å and r{sub g}(C-F)=1.3250(4) Å. These are at least ten times more accurate than two sets of experimental gas-phase electron diffraction r{sub g} bond lengths measured in the 1960s.

  8. 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.

  9. VARIABLE LENGTH KEY BASED VISUAL CRYPTOGRAPHY SCHEME FOR COLOR IMAGE

    OpenAIRE

    Akhil Anjikar; Prashant Dahiwale; Suchita Tarare

    2014-01-01

    Visual Cryptography is a special encryption technique that encrypts the secret image into n number of shares to hide information in images in such a way that it can be decrypted by the human visual system. It is imperceptible to reveal the secret information unless a certain number of shares (k) or more are superimposed. Simple visual cryptography is very insecure. Variable length key based visual cryptography for color image uses a variable length Symmetric Key based Visual Cr...

  10. 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.

  11. The accuracy of molecular bond lengths computed by multireference electronic structure methods

    International Nuclear Information System (INIS)

    We compare experimental Re values with computed Re values for 20 molecules using three multireference electronic structure methods, MCSCF, MR-SDCI, and MR-AQCC. Three correlation-consistent orbital basis sets are used, along with complete basis set extrapolations, for all of the molecules. These data complement those computed previously with single-reference methods. Several trends are observed. The SCF Re values tend to be shorter than the experimental values, and the MCSCF values tend to be longer than the experimental values. We attribute these trends to the ionic contamination of the SCF wave function and to the corresponding systematic distortion of the potential energy curve. For the individual bonds, the MR-SDCI Re values tend to be shorter than the MR-AQCC values, which in turn tend to be shorter than the MCSCF values. Compared to the previous single-reference results, the MCSCF values are roughly comparable to the MP4 and CCSD methods, which are more accurate than might be expected due to the fact that these MCSCF wave functions include no extra-valence electron correlation effects. This suggests that static valence correlation effects, such as near-degeneracies and the ability to dissociate correctly to neutral fragments, play an important role in determining the shape of the potential energy surface, even near equilibrium structures. The MR-SDCI and MR-AQCC methods predict Re values with an accuracy comparable to, or better than, the best single-reference methods (MP4, CCSD, and CCSD(T)), despite the fact that triple and higher excitations into the extra-valence orbital space are included in the single-reference methods but are absent in the multireference wave functions. The computed Re values using the multireference methods tend to be smooth and monotonic with basis set improvement. The molecular structures are optimized using analytic energy gradients, and the timings for these calculations show the practical advantage of using variational wave

  12. 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.

  13. 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.

  14. 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.

  15. Social Bonds and the Role of School-Based Victimization

    Science.gov (United States)

    Popp, Ann Marie; Peguero, Anthony A.

    2012-01-01

    This study explores the impact of school-based victimization on the adolescent's social bond. Previous research has provided empirical support for Hirschi's social control theory that the strength of the adolescent's social bond is associated with the probability that he or she will engage in criminal offending. However, research identifying what…

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

    NARCIS (Netherlands)

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

    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

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. STRAW BASED PARTICLEBOARD BONDED WITH COMPOSITE ADHESIVES

    Directory of Open Access Journals (Sweden)

    Mingwei Di

    2011-02-01

    Full Text Available Environmentally friendly particleboard was prepared with wheat straw, an inexpensive material. The particleboard was produced by a mixing process, using a composite adhesive comprised of urea-formaldehyde (UF adhesives and EPU. The performance of the board was evaluated by measuring internal bonding strength (IB, thickness swelling, modulus of rupture (MOR, modulus of elasticity (MOE, and formaldehyde emission. The experimental results showed that maximum of dry and wet internal bonding strength, modulus of rupture, modulus of elasticity were 0.45MPa, 0.18MPa, 31.80MPa, and 5043MPa, respectively. The thickness swelling (TS2h and thickness swelling (TS24h were 3.9% and 10.7%, respectively. The composite adhesives and particleboards were measured by differential scanning calorimentry (DSC, dynamic mechanical analyzer (DMA, X-ray photoelectron spectroscopy (XPS and scanning electron microscope (SEM measurements. The results indicated that the composite adhesive of UF/EPU could contribute to excellent mechanical, thermal, and water-resistant properties of the wheat straw particleboards.

  2. 芳纶纤维加固钢筋混凝土梁锚固长度的简化计算方法%SIMPLIFIED CALCULATING METHOD OF AFRP BONDING LENGTH FOR REINFORCED CONCRETE BEAMS STRENGTHENED WITH EXTERNALLY BONDED AFRP

    Institute of Scientific and Technical Information of China (English)

    田国芝; 王旭荣; 王有志; 张慎伟

    2009-01-01

    Based on the test results of RC beam strengthened with externally bonded AFRP, this paper analyzes the premature failure process of reinforced concrete members strengthened with externally bonded AFRP, the inteffacial shear stress is maximum at the AFRP cut-off point and starts to decay as the distance from the cut-off point is increased, the insufficiency and the high interracial shear stress concentration in the plate containment region are the main causes leading to the failure of reinforced concrete members strengthened with externally bonded AFRP. This paper also analyzes the effective anchorage length of AFRP with the mechanics model of tooth block and crack theory of concrete, works out the calculating formula of least anchorage length of AFRP for strengthening reinforced concrete beam with further simplified correction, and finally puts forward the tolerance strain value of FRP and the measures taken to avoid the premature failure of FRP, which provide theory basis for design and construction of strengthening with externally bonded FRP.%根据芳纶纤维(Aramid Fiber Reinforced Plastic,简称 AFRP)补强加固钢筋混凝土梁的粘结破坏的试验结果,分析AFRP加固钢筋混凝土抗弯构件粘结界面的剪应力的分布规律,即在纤维截断点处存在较高的应力集中,随着离截断点距离的增大剪应力分布逐渐趋于均匀.粘结锚固长度不足和过高的应力集中是造成AFRP加固钢筋混凝土构件早期破坏的主要原因.采用"齿"状块体力学计算模型和混凝土裂缝理论推导了AFRP加固钢筋混凝土梁所需要的有效锚固长度,并通过修正得出了AFRP加固钢筋混凝土受弯构件最小锚固长度的简化计算公式,提出了AFRP的容许应变值和避免AFRP早期破坏应采用的措施,可供AFRP加固工程设计和施工参考.

  3. Resonance-based bonding detection for piezoelectric fiber composites

    Science.gov (United States)

    Wang, Dwo-Wen; Yin, Ching-Chung

    2008-11-01

    A resonance-based method is presented to determine the bonding conditions of piezoelectric fiber composite (PFC) patches attached to host structures. The PFCs are used to be functional materials by applying voltage through the interdigital electrodes symmetrically aligned on opposite surfaces of the composite patches. Interfacial debonds usually degrade the function. Only the edge debonds are taken into account in this paper. A partially debonded patch bears an in-plane extensional vibration if the interdigital electrodes are excited by a sinusoidal voltage. Electric impedance of the PFC patch adhered on an aluminum plate was measured in a broad frequency range to seek the resonant frequencies. The modal characteristics depend on the size of debond, material properties of the PFC, and stiffness of remaining adhesive in front of the edge debond. Extensional vibration of an elastic sheet is characteristic of the resonant frequencies being inversely proportional to the debonding length. The lowest several modes are considered. Experimental results indicate that self-detecting progressive debonding between the PFC patch and the host plate is feasible.

  4. VARIABLE LENGTH KEY BASED VISUAL CRYPTOGRAPHY SCHEME FOR COLOR IMAGE

    Directory of Open Access Journals (Sweden)

    Akhil Anjikar

    2014-11-01

    Full Text Available Visual Cryptography is a special encryption technique that encrypts the secret image into n number of shares to hide information in images in such a way that it can be decrypted by the human visual system. It is imperceptible to reveal the secret information unless a certain number of shares (k or more are superimposed. Simple visual cryptography is very insecure. Variable length key based visual cryptography for color image uses a variable length Symmetric Key based Visual Cryptographic Scheme for color images where a secret key is used to encrypt the image and division of the encrypted image is done using Random Number. Unless the secret key, the original image will not be decrypted. Here secret key ensures the security of image.

  5. 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.

  6. 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.

  7. 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...

  8. 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.

  9. 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.

  10. Corner detection using arc length-based angle estimator

    Science.gov (United States)

    Zhang, Shizheng; Yang, Dan; Huang, Sheng; Zhang, Xiaohong; Qu, Ying; Tu, Liyun; Ren, Zemin

    2015-11-01

    We present a corner-detection method named arc length-based angle estimator (AAE). Different from most of the existing approaches, AAE focuses on employing angle detection for finding corners, because angle is an important measure for discrete curvature. AAE provides a new robust solution to the estimation of the K-cosine. In AAE, the K-cosine estimation issue in the x, y space is considered as the problem of the slope estimations in the s, x and s, y spaces, where s is the arc length. Then, weighted least square fitting is employed to address such a slope estimation issue. Experimental results demonstrate that AAE can achieve promising performance in comparison with some recent state-of-the-art approaches under two commonly used evaluation metrics, namely average repeatability and localization error criteria.

  11. Determination of Fe-ligand bond lengths and the Fe-N-O bond angles in soybean ferrous and ferric nitrosylleghemoglobin a using multiple-scattering XAFS analyses.

    Science.gov (United States)

    Rich, A M; Ellis, P J; Tennant, L; Wright, P E; Armstrong, R S; Lay, P A

    1999-12-14

    The NO adducts of leghemoglobin (Lb) are implicated in biological processes, but only the adduct with ferrous Lb (Lb(II)NO) has been characterized previously. We report the first characterization of ferric nitrosylleghemoglobin (Lb(III)NO) and XAS experiments performed on frozen aqueous solutions of Lb(II)NO and Lb(III)NO at 10 K. The XANES and electronic spectra of the NO adducts are similar in shape and energies to the myoglobin (Mb) analogues. The environment of the Fe atom has been refined using multiple-scattering (MS) analyses of the XAFS data. For Lb(II)NO, the MS analysis resulted in an averaged Fe-N(p)(pyrrole) distance of 2.02 A, an Fe-N(epsilon)(imidazole) distance of 1.98 A, an Fe-N(NO) distance of 1.77 A, and an Fe-N-O angle of 147 degrees. The Fe-N(NO) distance and Fe-N-O angle obtained from the analysis of Lb(II)NO are in good agreement with those determined crystallographically for [Fe(TPP)(NO)] (TPP, tetraphenylporphyrinato), with and without 1-methylimidazole (1-MeIm) as the sixth ligand, and the MS XAFS structures reported previously for the myoglobin (Mb(II)NO) analogue and [Fe(TPP)(NO)]. The MS analysis of Lb(III)NO yielded an average Fe-N(p) distance of 2.00 A, an Fe-N(epsilon) distance of 1.89 A, an Fe-N(NO) distance of 1.68 A, and an Fe-N-O angle of 173 degrees. These bond lengths and angles are consistent with those determined previously for the myoglobin analogue (Mb(III)NO) and the crystal structures of the model complexes, [Fe(III)(TPP)(NO)(OH(2))](+) and [Fe(OEP)(NO)](+) (OEP, octaethylporphyrinato). The final XAFS R values were 16.1 and 18.2% for Lb(II)NO and Lb(III)NO, respectively. PMID:10600110

  12. Comparative evaluation of effect of laser on shear bond strength of ceramic bonded with two base metal alloys: An in-vitro study

    Directory of Open Access Journals (Sweden)

    K Deepak

    2013-01-01

    Full Text Available The most common clinical failure in metal ceramic restoration is at the ceramo-metal interface. For the clinical longevity, metal-ceramic prostheses must have satisfactory bond strength between metal and ceramic. Aim and Objective: The aim of this study is to evaluate the effect of Laser etching on shear bond strength between base metal alloys and ceramic. Materials and Methods: A total of 60 specimens were made (Base 5 mm diameter and 1 mm thickness, step with 4 mm diameter and 4 mm in length. They were divided into three groups. Group A-control, Group B-sand blasting, and Group C-laser etching. The Surface morphology, surface roughness, and wettability of the specimens were observed under scanning electron microscope (SEM Ceramic application was carried out layer by layer for an optimal height of 4 mm. The shear bond strength test was performed using a universal testing machine and the nature of the fracture was examined under SEM. Results: The mean shear bond strength values for laser etched (Group C Nickel-chromium (Ni-Cr alloy bonded with ceramic was (49.12 ± 7.12 MPa and ceramic bonded with Cobalt-chromium (Co-Cr was (50.04 ± 4.27 MPa, sand blasted (Group B Ni-Cr alloy bonded with ceramic was (26.00 ± 5.22 MPa, and ceramic bonded with Co-Cr was 24.54 ± 4.78 MPa. The SEM image after debonding showed 10% of adhesive failure and 70% cohesive failure and 20% of both adhesive and cohesive failure for Laser etching. However, there was no significant difference in the values of shear bond strength between the two base metal alloys in Group C. Conclusion: The s hear bond strength between ceramic bonded with Ni-Cr alloys using the Laser etching as surface treatment was 49.12 ± 7.12 MPa and for Co-Cr alloys 50.04 ± 4.27 MPa. Laser surface treatment produces an excellent surface roughness and achieved good shear bond strength values and aid in achieving a better bond strength between metals and ceramic.

  13. 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.

  14. 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...

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Possible interstellar formation of glycine through a concerted mechanism: a computational study on the reaction of CH2[double bond, length as m-dash]NH, CO2 and H2.

    Science.gov (United States)

    Nhlabatsi, Zanele P; Bhasi, Priya; Sitha, Sanyasi

    2016-07-27

    Glycine being the simplest amino acid and also having significant astrobiological implications, has meant that intensive investigations have been carried out in the past, starting from its detection in the interstellar medium (ISM) to analysis of meteorites and cometary samples and laboratory synthesis, as well as computational studies on the possible reaction paths. In this present work quantum chemical calculations have been performed to investigate the possible interstellar formation of glycine via two different paths; (1) in a two-step process via a dihydroxy carbene intermediate and (2) through a one-step concerted mechanism, starting from reactants like CH2[double bond, length as m-dash]NH, CO, CO2, H2O and H2. For the two reactions representing the carbene route, it was observed that the formation of dihydroxy carbene from either CO + H2O or CO2 + H2 is highly endothermic with large barrier heights, whereas the subsequent step of interaction of this carbene with CH2[double bond, length as m-dash]NH to give glycine is exothermic and the barrier is below the reactants. Based on this observation it is suggested that the formation of glycine via the carbene route is a least favourable or even unfavourable path. On the other hand, the two reactions CH2[double bond, length as m-dash]NH + CO + H2O and CH2[double bond, length as m-dash]NH + CO2 + H2 representing the concerted paths were found to be favourable in leading to the formation of glycine. After an extensive study on the first concerted reaction in our previous work (Phys. Chem. Chem. Phys., 2016, 18, 375-381), in this work a detailed investigation has been carried out for the second concerted reaction, CH2[double bond, length as m-dash]NH + CO2 + H2, which can possibly lead to the interstellar formation of glycine. It was observed that this reaction proceeds through a large barrier and at the same time the transition state shows prominent hydrogen dynamics, indicating a tunnelling possibility for this

  3. 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..

  4. 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.

  5. 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.

  6. Precision and Accuracy Testing of FMCW Ladar Based Length Metrology

    OpenAIRE

    Mateo, Ana Baselga; Barber, Zeb W.

    2015-01-01

    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 a FMCW ladar length measurement system by use of spectroscopy of molecular frequency references HCN (C-band) or CO (L-band) to calibrate the chirp rate of the FMCW source. Propagating the stated uncertainties from the molecular calibrations provided by NIST and measurement errors provides an est...

  7. Vector-based model of elastic bonds for DEM simulation of solids

    CERN Document Server

    Kuzkin, Vitaly A

    2012-01-01

    A new model for computer simulation of solids, composed of bonded particles, is proposed. Vectors rigidly connected with particles are used for description of deformation of a single bond. The expression for potential energy of the bond and corresponding expressions for forces and moments are proposed. Formulas, connecting parameters of the model with longitudinal, shear, bending and torsional stiffnesses of the bond, are derived. It is shown that the model allows to describe any values of the bond stiffnesses exactly. Two different calibration procedures depending on bond length/thickness ratio are proposed. It is shown that parameters of model can be chosen so that under small deformations the bond is equivalent to either Bernoulli-Euler or Timoshenko rod or short cylinder connecting particles. Simple expressions, connecting parameters of V-model with geometrical and mechanical characteristics of the bond, are derived. Computer simulation of dynamical buckling of the straight discrete rod and discrete half-...

  8. Laser assisted and hermetic room temperature bonding based on direct bonding technology

    Science.gov (United States)

    Haneveld, Jeroen; Tijssen, Peter; Oonk, Johannes; Olde Riekerink, Mark; Tigelaar, Hildebrand; van't Oever, Ronny; Blom, Marko

    2014-03-01

    A novel method for laser assisted room temperature bonding of two substrates is presented. The method enables the packaging of delicate (bio)structures and/or finished (MEMS) devices, as there is no need for a high temperature annealing process. This also allows the bonding of two substrates with non-matching thermal expansion coefficients. The basis of the presented technology is the ability to create a direct pre-bond between two substrates. These can be two glass substrates, of which one has a thin film metal coating (e.g. Cr. Ti, Ta, Au…), or a silicon-glass combination. After (aligned) pre-bonding of the two wafers, a laser (e.g. a Nd:YAG laser) is used to form a permanent bond line on the bond interface, using the metal layer as a light absorber (or the silicon, in the case of a glass-silicon combination). The permanent bond line width is in the order of 10-50μm. The use of a laser to form the permanent bond ensures a hermetic sealing of the total package; a distinctive advantage over other, more conventional methods of room temperature bonding (e.g. adhesive bonding). He-leak testing showed leak rates in the order of 10-9 mbar l/s. This meets the failure criteria of the MIL-STD-883H standard of 5x10-8 mbar l/s. An added functionality of the proposed method is the possibility to create electrical circuitry on the bond interface, using the laser to modify the metal interlayer, rendering it electrically non-conductive. Biocompatible packages are also possible, by choosing the appropriate interlayer material. This would allow for the fabrication of implantable packages.

  9. Comparison of the shear bond strengths of conventional mesh bases and sandblasted orthodontic bracket bases

    Directory of Open Access Journals (Sweden)

    Isabel Cristina Prado Torres Lugato

    2009-12-01

    Full Text Available This study aimed to compare in vitro the shear bond strength between metallic brackets (Abzil with conventional mesh bases and metallic brackets with bases industrially sandblasted with aluminum oxide using three adhesive systems, in order to assess the influence of sandblasting on adhesiveness and to compare 3 different bonding systems. Two hundred and forty bovine incisors were used and randomly divided into 6 groups (40 teeth in each group, according to the bracket base and to the bonding system. The brackets were direct-bonded in bovine teeth with 3 adhesive systems: System A - conventional TransbondTM XT (3M - Unitek; System B - TransbondTM Plus Self Etching Primer + TransbondTM XT (3M - Unitek and System C - Fuji ORTHO LC resin-reinforced glass ionomer cement in capsules (GC Corp.. Shear bond strength tests were performed 24 hours after bonding, in a DL-3000 universal testing machine (EMIC, using a load cell of 200 kgf and a speed of 1 mm/min. The results were submitted to statistical analysis and showed no significant difference between conventional and sandblasted bracket bases. However, comparison between the bonding systems presented significantly different results. System A (14.92 MPa and system C (13.24 MPa presented statistically greater shear bond strength when compared to system B (10.66 MPa. There was no statistically significant difference between system A and system C.

  10. 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).

  11. Comparative evaluation of shear bond strengths of veneering porcelain to base metal alloy and zirconia substructures before and after aging – An in vitro study

    OpenAIRE

    Sreekala, Laju; Narayanan, Mahesh; Eerali, Sunil M.; Eerali, Susil M.; Varghese, Joju; Zainaba Fathima, A. l.

    2015-01-01

    Objective: The aim of this study was to evaluate and compare the shear bond strength of veneering porcelain to base metal alloy and zirconia substructures before and after aging. Scanning electron microscopy (SEM) was used to determine the failure pattern. Materials and Methods: Twenty rectangular blocks (9 mm length × 4 mm height × 4 mm width) of base metal alloy (Bellabond plus, Bego, Germany) and zirconia (Will ceramZ zirconia K block) were fabricated for shear bond strength test. Surface ...

  12. Precision and Accuracy Testing of FMCW Ladar Based Length Metrology

    CERN Document Server

    Mateo, Ana Baselga

    2015-01-01

    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 a FMCW ladar length measurement system by use of spectroscopy of molecular frequency references HCN (C-band) or CO (L-band) to calibrate the chirp rate of the FMCW source. Propagating the stated uncertainties from the molecular calibrations provided by NIST and measurement errors provides 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 ppm agreement which is within the combined estimated uncertainties of the FMCW system and interferometer.

  13. 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.

  14. 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.

  15. New Statistical Randomness Tests Based on Length of Runs

    Directory of Open Access Journals (Sweden)

    Ali Doğanaksoy

    2015-01-01

    Full Text Available Random sequences and random numbers constitute a necessary part of cryptography. Many cryptographic protocols depend on random values. Randomness is measured by statistical tests and hence security evaluation of a cryptographic algorithm deeply depends on statistical randomness tests. In this work we focus on statistical distributions of runs of lengths one, two, and three. Using these distributions we state three new statistical randomness tests. New tests use χ2 distribution and, therefore, exact values of probabilities are needed. Probabilities associated runs of lengths one, two, and three are stated. Corresponding probabilities are divided into five subintervals of equal probabilities. Accordingly, three new statistical tests are defined and pseudocodes for these new statistical tests are given. New statistical tests are designed to detect the deviations in the number of runs of various lengths from a random sequence. Together with some other statistical tests, we analyse our tests’ results on outputs of well-known encryption algorithms and on binary expansions of e, π, and 2. Experimental results show the performance and sensitivity of our tests.

  16. 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.

  17. 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.

  18. Laser-Based Hot-Melt Bonding of Thermosetting GFRP

    Science.gov (United States)

    Amend, P.; Pillach, B.; Frick, T.; Schmidt, M.

    In the future the use of tailored multi-material components will increase because of lightweight constructions. However for an optimal integration of different materials suitable joining techniques are necessary. This paper presents results of joining thermosetting composites to thermoplastics by means of laser-based hot-melt bonding. First the joining process of glass fiber reinforced plastics (GFRP) to thermoplastics is analyzed with regard to appropriate material selection of the thermoplastic joining partner. Then experiments are performed to join two thermosetting GFRP composites using a thermoplastic interlayer. All joined specimens are characterized by tensile shear tests whereby the influences of the used peel ply and the thermoplastic joining partner on the tensile shear strength are analyzed. Finally climate tests are performed to investigate the long-term durability of the joint connections.

  19. 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.

  20. 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.

  1. Amperometric biosensor based on glassy carbon electrode modified with long-length carbon nanotube and enzyme

    Science.gov (United States)

    Furutaka, Hajime; Nemoto, Kentaro; Inoue, Yuki; Hidaka, Hiroki; Muguruma, Hitoshi; Inoue, Hitoshi; Ohsawa, Tatsuya

    2016-05-01

    An amperometric biosensor based on a glassy carbon electrode modified with long-length multiwalled carbon nanotubes (MWCNTs) and enzyme nicotinamide-adenine-dinucleotide-dependent glucose dehydrogenase (GDH) is presented. We demonstrate the effect of the MWCNT length on the amperometric response of the enzyme biosensor. The long length of MWCNT is 200 µm (average), whereas the normal length of MWCNT is 1 µm (average). The response of the long MWCNT–GDH electrode is 2 times more sensitive than that of the normal-length MWCNT–GDH electrode in the concentration range from 0.25–35 mM. The result of electrochemical impedance spectroscopy measurements suggest that the long-length MWCNT–GDH electrode formed a better electron transfer network than the normal-length one.

  2. 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.``

  3. 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.

  4. 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.

  5. 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...

  6. Chemical bonding and electronic structure of fullerene-based compounds

    International Nuclear Information System (INIS)

    This talk will focus on the nature of bonding of fullerenes with other materials as demonstrated by synchrotron radiation and x-ray photoemission. Adsorption of C60 on metallic and semiconducting substrates occurs via charge transfer from the substrate to a LUMO-derived resonance, resulting in Fermi level alignment and dipole formation. Bonding of metal atoms to C60 depends on the metal work function and bulk cohesive energy. Evaporation of high cohesive energy materials onto a fullerene substrate results in metal cluster nucleation and limited C60 disruption for transition metals. Low cohesive energy metals form compounds with a degree of ionic character related to the metal work function. Photoemission results show the formation of ionic K-fulleride compounds while greater hybridization is observed for Ca-rich fullerides. Finally the electronic structure of fluorinated and hydrogenated fullerenes demonstrate changes in states derived from C60 π bonds due to reaction of dangling bonds

  7. 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.

  8. QM/MM Simulation of the Hydrogen Bond Dynamics of an Adenine:Uracil Base Pair in Solution. Geometric Correlations and Infrared Spectrum

    CERN Document Server

    Yan, Yun-an

    2009-01-01

    Hybrid QM(DFT)/MM molecular dynamics simulations have been carried out for the Watson-Crick base pair of 9-ethyl-8-phenyladenine and 1-cyclohexyluracil in deuterochloroform solution at room temperature. Trajectories are analyzed putting special attention to the geometric correlations of the $\\NHN$ and $\\NHO$ hydrogen bonds in the base pair. Further, based on empirical correlations between the hydrogen bond bond length and the fundamental NH stretching frequency its fluctuations are obtained along the trajectory. Using the time dependent frequencies the infrared lineshape is determined assuming the validity of a second order cumulant expansion. The deviations for the fundamental transition frequencies are calculated to amount to less than 2% as compared with experiment. The width of the spectrum for the $\\NHN$ bond is in reasonable agreement with experiment while that for the $\\NHO$ case is underestimated by the present model. Comparing the performance of different pseudopotentials it is found that the Troulli...

  9. 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.

  10. 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.

  11. The properties of mesoporous silica nanoparticles functionalized with different PEG-chain length via the disulfide bond linker and drug release in glutathione medium.

    Science.gov (United States)

    Xie, Zhifei; Gong, Huameng; Liu, Mingxing; Zhu, Hongda; Sun, Honghao

    2016-01-01

    In this paper, a novel drug-loaded material (MSNs-SS-PEG) was obtained by grafting the thiol-linked methoxy polyethylene glycol (MeOPEG-SH) onto the thiol-functionalized mesoporous silica nanoparticles (MSNs-SH) via the disulfide bond linker. In our designed experiment, three different chain lengths of PEG (PEG(1000), PEG(5000), and PEG(1000)-PEG(5000)) were used. The silica materials were characterized by Fourier transform infrared spectroscopy (FT-IR), dynamic light scattering, field emission scanning electron microscopy, transmission electron microscopy, nitrogen adsorption-desorption measurements, and X-ray diffraction. The morphology of the MSNs-SS-PEG was spherical with an average diameter of about 150 nm. Due to the covalent modification of hydrophilic MeOPEG, the MSNs-SS-PEG was coated by a thin polymer shell, showing stable and inerratic MCM-41 type mesoporous structure as well as high specific surface areas and large pore volumes. Moreover, the releases of doxorubicin hydrochloride (DOX) from these materials at 10 mM of glutathione were investigated. The PEG functionalization could effectively cap drugs in the mesoporous channels. The release of DOX from the MSNs-SS-PEG(n) revealed redox-responsive characteristic. The obtained results showed that the MSNs-SS-PEG might be promising drug delivery carrier materials, which could play an important role in the development of drug delivery. PMID:26540096

  12. 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.

  13. 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.

  14. 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...

  15. In-vitro comparison of the effect of different bonding strategies on the micro-shear bond strength of a silorane-based composite resin to dentin

    Science.gov (United States)

    Samimi, Pouran; Alizadeh, Vahid; Fathpour, Kamyar; Mazaheri, Hamid; Mortazavi, Vajihosadat

    2016-01-01

    Background: The current study evaluated the micro-shear bond strengths of a new low-shrinkage composite resin to dentin. Materials and Methods: In this in-vitro study, 70 extracted premolars were assigned to one of seven groups (n = 10): Group 1: OptiBond Solo Plus (Opt; Kerr); Group 2: SE Bond (SE; Kuraray); Group 3: Silorane System Adhesive (SSA; 3M ESPE); Group 4: OptiBond Solo Plus + LS Bond (Opt LS); Group 5: SE Bond + LS Bond (SE LS); Group 6: OptiBond Solo Plus (Opt Po); and Group 7: SE Bond (SE Po). Occlusal dentin was exposed and restored with Filtek LS (3M ESPE) in groups 1 to 5 and Point 4 (Kerr) in groups 6 and 7. After thermocycling (1000 cycles at 5/55΀C), micro-shear bond test was carried out to measure the bond strengths. The results were submitted to analysis of variance and post hoc Tukeytests (P < 0.05). Results: Two-way ANOVA showed no significant differences between the two types of composite resin (P = 0.187), between bonding agents (P = 0.06) and between composite resin and bonding agents (P = 0.894). Because P value of bonding agents was near the significance level, one-way ANOVA was used separately between the two composite groups. This analysis showed significant differences between silorane composite resin groups (P = 0.045) and Tukey test showed a significant difference between Groups 4 and 5 (P = 0.03). Conclusion: The application of total-etch and self-etch methacrylate-based adhesives with and without use of a hydrophobic resin coating resulted in acceptable bond strengths. PMID:27076826

  16. Strengthening of Concrete Structures with cement based bonded composites

    DEFF Research Database (Denmark)

    Täljsten, Björn; Blanksvärd, Thomas

    2008-01-01

    Due to demands on higher loads, degradation, re-construction etc. there is a constant need for repair or strengthening of existing concrete structures. Many varying methods exist to strengthen concrete structures, one such commonly used technique utilizes surface epoxy bonded FRPs (Fibre Reinforc...

  17. 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 $\

  18. 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.

  19. 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....

  20. Bond strength of resin cements to noble and base metal alloys with different surface treatments.

    Directory of Open Access Journals (Sweden)

    Farkhondeh Raeisosadat

    2014-10-01

    Full Text Available The bond strength of resin cements to metal alloys depends on the type of the metal, conditioning methods and the adhesive resins used. The purpose of this study was to evaluate the bond strength of resin cements to base and noble metal alloys after sand blasting or application of silano-pen.Cylinders of light cured Z 250 composite were cemented to "Degubond 4" (Au Pd and "Verabond" (Ni Cr alloys by either RelyX Unicem or Panavia F2, after sandblasting or treating the alloys with Silano-Pen. The shear bond strengths were evaluated. Data were analyzed by three-way ANOVA and t tests at a significance level of P<0.05.When the alloys were treated by Silano-Pen, RelyX Unicem showed a higher bond strength for Degubond 4 (P=0.021 and Verabond (P< 0.001. No significant difference was observed in the bond strength of Panavia F2 to the alloys after either of surface treatments, Degubond 4 (P=0.291 and Verabond (P=0.899. Panavia F2 showed a higher bond strength to sandblasted Verabond compared to RelyX Unicem (P=0.003. The bond strength of RelyX Unicem was significantly higher to Silano-Pen treated Verabond (P=0.011. The bond strength of the cements to sandblasted Degubond 4 showed no significant difference (P=0.59. RelyX Unicem had a higher bond strength to Silano-Pen treated Degubond 4 (P=0.035.The bond strength of resin cements to Verabond alloy was significantly higher than Degubond 4. RelyX Unicem had a higher bond strength to Silano-Pen treated alloys. Surface treatments of the alloys did not affect the bond strength of Panavia F2.

  1. A Series of Diamagnetic Pyridine Monoimine Rhenium Complexes with Different Degrees of Metal-to-Ligand Charge Transfer: Correlating (13) C NMR Chemical Shifts with Bond Lengths in Redox-Active Ligands.

    Science.gov (United States)

    Sieh, Daniel; Kubiak, Clifford P

    2016-07-18

    A set of pyridine monoimine (PMI) rhenium(I) tricarbonyl chlorido complexes with substituents of different steric and electronic properties was synthesized and fully characterized. Spectroscopic (NMR and IR) and single-crystal X-ray diffraction analyses of these complexes showed that the redox-active PMI ligands are neutral and that the overall electronic structure is little affected by the choices of the substituent at the ligand backbone. One- and two-electron reduction products were prepared from selected starting compounds and could also be characterized by multiple spectroscopic methods and X-ray diffraction. The final product of a one-electron reduction in THF is a diamagnetic metal-metal-bonded dimer after loss of the chlorido ligand. Bond lengths in and NMR chemical shifts of the PMI ligand backbone indicate partial electron transfer to the ligand. Two-electron reduction in THF also leads to the loss of the chlorido ligand and a pentacoordinate complex is obtained. The comparison with reported bond lengths and (13) C NMR chemical shifts of doubly reduced free pyridine monoaldimine ligands indicates that both redox equivalents in the doubly reduced rhenium complex investigated here are located in the PMI ligand. With diamagnetic complexes varying over three formal reduction stages at the PMI ligand we were, for the first time, able to establish correlations of the (13) C NMR chemical shifts with the relevant bond lengths in redox-active ligands over a full redox series. PMID:27319753

  2. 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

    2013-09-01

    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. PMID:23937352

  3. 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.

  4. 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.

  5. 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.

  6. 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. PMID:27399708

  7. 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.

  8. 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. PMID:27399708

  9. 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.

  10. Assembly-free genome comparison based on next-generation sequencing reads and variable length patterns

    OpenAIRE

    Comin, Matteo; Schimd, Michele

    2014-01-01

    Background With the advent of Next-Generation Sequencing technologies (NGS), a large amount of short read data has been generated. If a reference genome is not available, the assembly of a template sequence is usually challenging because of repeats and the short length of reads. When NGS reads cannot be mapped onto a reference genome alignment-based methods are not applicable. However it is still possible to study the evolutionary relationship of unassembled genomes based on NGS data. Results...

  11. 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.

  12. CHARACTERISTIC LENGTH OF ENERGY-CONTAINING STRUCTURES AT THE BASE OF A CORONAL HOLE

    International Nuclear Information System (INIS)

    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 λ of the squared velocity and magnetic field fluctuations (u2 and b2) transverse to the mean magnetic field inside a coronal hole (CH) at the base of the corona. The characteristic length scale directly defines 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 at Big Bear Solar Observatory. A data set for transverse magnetic fields obtained with the Solar Optical Telescope/Spectro-Polarimeter on board the Hinode spacecraft was utilized to analyze the squared transverse magnetic field fluctuations bt2. Local correlation tracking was applied to derive the squared transverse velocity fluctuations u 2. We find that for u 2 structures, the Batchelor integral scale λ varies in a range of 1800-2100 km, whereas the correlation length sigmav and the e-folding length L vary between 660 and 1460 km. Structures for bt2 yield λ ≈ 1600 km, sigmav ≈ 640 km, and L ≈ 620 km. An averaged (over λ, sigmav, and L) value of the characteristic length of u 2 fluctuations is 1260 ± 500 km, and that of bt2 is 950 ± 560 km. The characteristic length scale in the photosphere is approximately 1.5-50 times smaller than that adopted in previous models (3-30 × 103 km). Our results provide a critical input parameter for current models of coronal heating and should yield an improved understanding of fast solar wind acceleration

  13. Iodide Recognition and Sensing in Water by a Halogen-Bonding Ruthenium(II)-Based Rotaxane.

    Science.gov (United States)

    Langton, Matthew J; Marques, Igor; Robinson, Sean W; Félix, Vítor; Beer, Paul D

    2016-01-01

    The synthesis and anion-recognition properties of the first halogen-bonding rotaxane host to sense anions in water is described. The rotaxane features a halogen-bonding axle component, which is stoppered with water-solubilizing permethylated β-cyclodextrin motifs, and a luminescent tris(bipyridine)ruthenium(II)-based macrocycle component. (1) H NMR anion-binding titrations in D2 O reveal the halogen-bonding rotaxane to bind iodide with high affinity and with selectively over the smaller halide anions and sulfate. The binding affinity trend was explained through molecular dynamics simulations and free-energy calculations. Photo-physical investigations demonstrate the ability of the interlocked halogen-bonding host to sense iodide in water, through enhancement of the macrocycle component's Ru(II) metal-ligand charge transfer (MLCT) emission. PMID:26626866

  14. 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.

  15. Predicting the optoelectronic properties of nanowire films based on control of length polydispersity

    Science.gov (United States)

    Large, Matthew J.; Burn, Jake; King, Alice A.; Ogilvie, Sean P.; Jurewicz, Izabela; Dalton, Alan B.

    2016-05-01

    We demonstrate that the optoelectronic properties of percolating thin films of silver nanowires (AgNWs) are predominantly dependent upon the length distribution of the constituent AgNWs. A generalized expression is derived to describe the dependence of both sheet resistance and optical transmission on this distribution. We experimentally validate the relationship using ultrasonication to controllably vary the length distribution. These results have major implications where nanowire-based films are a desirable material for transparent conductor applications; in particular when application-specific performance criteria must be met. It is of particular interest to have a simple method to generalize the properties of bulk films from an understanding of the base material, as this will speed up the optimisation process. It is anticipated that these results may aid in the adoption of nanowire films in industry, for applications such as touch sensors or photovoltaic electrode structures.

  16. Shear bond strength of a ceromer to noble and base metal alloys

    Directory of Open Access Journals (Sweden)

    Dorriz H.

    2006-08-01

    Full Text Available Background and Aim: The improvement of the physical and chemical properties of resins as well as great advances achieved in the field of chemical bonding of resin to metal has changed the trend of restorative treatments. Today the second generation of laboratory resins have an important role in the restoration of teeth. The clinical bond strength should be reliable in order to gain successful results. In this study the shear bond strength (SBS between targis (a ceromer and two alloys (noble and base metal was studied and the effect of thermocycling on the bond investigated. Materials and Methods: In this experimental study, alloys samples were prepared according to the manufacturer. After sandblasting of bonding surfaces with 50µ AI2o3 Targis was bonded to the alloy using Targis I link. All of the samples were placed in 37°C water for a period of 24 hours. Then half of the samples were subjected to 1000 cycles of thermocycling at temperatures of 5°C and 55°C. Planear shear test was used to test the bond strength in the Instron machine with the speed rate of 0.5mm/min. Data were analyzed by SPSS software. Two-way analysis of variance was used to compare the bond strength among the groups. T test was used to compare the alloys. The influence of thermocycling and alloy type on bond strength was studied using Mann Whitney test. P<0.05 was considered as the limit of significance. Result: The studied alloys did not differ significantly, when the samples were not thermocycled (P=0.136 but after thermocycling a significant difference was observed in SBS of resin to different alloys (P=000.1. Thermal stress and alloy type had significant interaction, with regard to shear bond strength (P=0.003. There was a significant difference in SBS before and after thermocycling in noble alloys (P=0.009, but this was not true in base metals (P=0.29. Maximum SBS (19.09 Mpa belonged to Degubond 4, before thermocycling. Minimum SBS (8.21 Mpa was seen in Degubond 4

  17. Does School Duration Affect Student Performance? Findings from Canton-Based Variation in Swiss Educational Length

    OpenAIRE

    Skirbekk, V.

    2005-01-01

    This paper investigates Swiss canton-based regulations to determine the number of school years required to graduate from academic track secondary school. The results show that the variation (12, 12.5 or 13 years) does not affect human capital levels (TIMSS math and science performance). This suggests that one could decrease school length from 13 to 12 years without decreasing student performance levels. A younger school leaving age could extend the working life, soften the burden of populatio...

  18. 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.

  19. 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.

  20. Titanocene Dichloride Complexes Bonded to Carbosilane Dendrimers Via a Spacer of Variable Length – Molecular Dynamics Calculations and Catalysis of Allylic Coupling Reactions

    OpenAIRE

    Strašák, T. (Tomáš); Jaroschik, F.; M. Malý; Čermák, J.; Sýkora, J.; Fajgar, R. (Radek); Karban, J.; Harakat, D.

    2014-01-01

    Carbosilane metallodendrimers of the first and second generation containing 4, 8 or 16 titanocene dichloride endgroups were prepared by the normal hydrosilylation method. Different chain lengths of the carbon spacer between the dendrimer and the Cp linkage were investigated. Computer atomistic models of the second generation metallodendrimers with the length of carbon spacer n = 1, 3 and 5 carbon atoms were created, parametrized, and consequently simulated in THF solvent using molecular dynam...

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. A method for estimating age of Danish medieval sub-adults based on long bone length

    DEFF Research Database (Denmark)

    Primeau, C.; Lynnerup, Niels; Friis, Laila Saidane;

    2012-01-01

    aging archaeological Danish sub-adults from the medieval period based on diaphyseal lengths. The problem with using data on Danish samples, which have been derived from a different population, is the possibility of skewing age estimates. In this study 58 Danish archaeological sub-adults were examined...... archaeological data. After the cross point there was a maximum difference of three years and four months higher for the archaeological data. This study has shown the importance of using data for age estimation for archaeological material which has been developed specifically for that population. In addition it......The preferred method for aging archaeological sub-adult skeletons is by dental examination. In cases where no dental records are available, age estimation may be performed according to epiphyseal union, skeletal elements or diaphyseal lengths. Currently no data have been produced specifically for...

  7. Microsilica-bonded magnesia-based refractory castables

    OpenAIRE

    Moulin Silva, Wagner

    2011-01-01

    Among the most impressive developments observed in the last 20 years, the improvement of the installation methods of monolithic refractories is certainly to be taken into account. However, this evolution, from vibratable castables to shotcrete and drycrete was not applied to materials based on magnesia, which are still mostly commercialized as ramming mixes, or as pouring castables with poor properties due to excessive water use. The major issues associated to this lack of technology is the s...

  8. 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.

  9. A New Series of Complexes Possessing Rare “Tertiary” Sulfonamide Nitrogen-to-Metal Bonds of Normal Length: fac-[Re(CO)3(N(SO2R)dien)]PF6 Complexes with Hydrophilic Sulfonamide Ligands

    OpenAIRE

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

    2014-01-01

    Tertiary sulfonamide nitrogen-to-metal bonds of normal length are very rare. We recently discovered such a bond in one class of fac-[Re(CO)3(N(SO2R)(CH2Z)2)]n complexes (Z = 2-pyridyl) with N(SO2R)dpa ligands derived from di-(2-picolyl)amine (N(H)dpa). fac-[M(CO)3(N(SO2R)(CH2Z)2)]n agents (M = 186/188Re, 99mTc) could find use as radiopharmaceutical bioconjugates when R is a targeting moiety. However, the planar, electron-withdrawing 2-pyridyl groups of N(SO2R)dpa destabilize the ligand to bas...

  10. (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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Focal length measurement based on Fresnel diffraction from a phase plate.

    Science.gov (United States)

    Dashtdar, Masoomeh; Mohammad-Ali Hosseini-Saber, S

    2016-09-10

    A method based on the Fresnel diffraction of light from the phase step is introduced for measuring effective focal length (EFL) and back focal length (BFL) of optical imaging systems. It is shown that, as a transparent plane-parallel plate is illuminated at a boundary region by a monochromatic beam of light, Fresnel diffraction occurs because of the abrupt change in phase imposed by the finite change in refractive index at the plate boundary. Variation of the incident angle in a convergent (or divergent) beam of light causes the periodic intensity along the central fringe of the diffraction pattern. The measurement of the extrema position of the intensity distribution accurately provides the EFL and BFL. The technique is easy to apply and can measure a wide range of both positive and negative focal lengths. The measuring setup can be very compact with low mechanical and optical noises. As examples of this technique, the EFLs of five different lenses are experimentally obtained. The results are quite consistent with the values indicated by the lens manufacturer. PMID:27661386

  16. 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. PMID:24026215

  17. 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.

  18. 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...

  19. 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.

  20. 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.

  1. 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.

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

    Science.gov (United States)

    Zapassky, Elena; Gadot, Yuval; Finkelstein, Israel; Benenson, Itzhak

    2012-01-01

    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. PMID:22470489

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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

    2008-01-01

    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. PMID:18752192

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. Flexure mechanism-based parallelism measurements for chip-on-glass bonding

    International Nuclear Information System (INIS)

    Recently, liquid crystal displays (LCDs) have played vital roles in a variety of electronic devices such as televisions, cellular phones, and desktop/laptop monitors because of their enhanced volume, performance, and functionality. However, there is still a need for thinner LCD panels due to the trend of miniaturization in electronic applications. Thus, chip-on-glass (COG) bonding has become one of the most important aspects in the LCD panel manufacturing process. In this study, a novel sensor was developed to measure the parallelism between the tooltip planes of the bonding head and the backup of the COG main bonder, which has previously been estimated by prescale pressure films in industry. The sensor developed in this study is based on a flexure mechanism, and it can measure the total pressing force and the inclination angles in two directions that satisfy the quantitative definition of parallelism. To improve the measurement accuracy, the sensor was calibrated based on the estimation of the total pressing force and the inclination angles using the least-squares method. To verify the accuracy of the sensor, the estimation results for parallelism were compared with those from prescale pressure film measurements. In addition, the influence of parallelism on the bonding quality was experimentally demonstrated. The sensor was successfully applied to the measurement of parallelism in the COG-bonding process with an accuracy of more than three times that of the conventional method using prescale pressure films

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

    International Nuclear Information System (INIS)

    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.)

  14. 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.)

  15. 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.

  16. 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.

  17. pH-dependent phase behavior of carbohydrate-based gemini surfactants. Effect of the length of the hydrophobic spacer

    NARCIS (Netherlands)

    Klijn, Jaap E.; Stuart, Marc C. A.; Scarzello, Marco; Wagenaar, Anno; Engberts, Jan B. F. N.

    2006-01-01

    The phase behavior of a series of carbohydrate-based gemini surfactants with varying spacer lengths was studied using static and dynamic light scattering between pH 2 and 12. Cryo-electron microscopy pictures provide evidence for the different morphologies present in solution. The spacer length of t

  18. 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.

  19. Real-Time Dry Beach Length Monitoring for Tailings Dams Based on Visual Measurement

    OpenAIRE

    Jun Hu; Shan Hu; Fei Kang; Jianhua Zhang

    2013-01-01

    The length of dry beach is an important factor that influences the safety of tailings dams. However, there still is no accurate and reliable method that can conveniently measure the length of dry beach. In this paper, the authors focus on developing a novel method for dry beach length determination. The proposed method can effectively measure the dry beach length through an ordinary camera and four marking rods placed on the dry beach. Experimental results show that the proposed method can co...

  20. 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.

  1. A potent malaria transmission blocking vaccine based on codon harmonized full length Pfs48/45 expressed in Escherichia coli.

    Directory of Open Access Journals (Sweden)

    Debabani Roy Chowdhury

    Full Text Available Malaria caused by Plasmodium falciparum is responsible for nearly 1 million deaths annually. Although much progress has been made in the recent past, the development of a safe, effective and affordable malaria vaccine has remained a challenge. A vaccine targeting sexual stages of the parasite will not only reduce malaria transmission by female Anopheles mosquitoes, but also reduce the spread of parasites able to evade immunity elicited by vaccines targeting pre-erythrocytic and erythrocytic asexual stages. We focused our studies on Pfs48/45, a protein expressed in the sexual stages developing within an infected person and one of the most promising transmission-blocking vaccine targets. Functional immunogenicity of Pfs48/45 protein requires proper disulfide bond formation, consequently evaluation of the immunogenicity of recombinant full-length Pfs48/45 has been hampered by difficulties in expressing properly folded protein to date. Here we present a strategy involving harmonization of codons for successful recombinant expression of full length Pfs48/45 in Escherichia coli. The purified protein, designated CH-rPfs48/45, was recognized by monoclonal antibodies directed against reduction-sensitive conformational epitopes in the native protein. Immunogenicity evaluation in mice revealed potent transmission blocking activity in membrane feeding assays of antisera elicited by CH-rPfs48/45 formulated in three different adjuvants, i.e. Alum, Montanide ISA-51 and complete Freund's adjuvant. More importantly, CH-rPfs48/45 formulated with Montanide ISA-51 when administered to nonhuman primates (Olive baboons, Papio anubis resulted in uniformly high antibody responses (ELISA titers >2 million in all five animals. Sera from these animals displayed greater than 93% blocking activity in membrane feeding assays after a single immunization, reaching nearly complete blocking after a booster dose of the vaccine. The relative ease of expression and induction of

  2. 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.

  3. 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.

  4. 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.

  5. Real-Time Dry Beach Length Monitoring for Tailings Dams Based on Visual Measurement

    Directory of Open Access Journals (Sweden)

    Jun Hu

    2013-01-01

    Full Text Available The length of dry beach is an important factor that influences the safety of tailings dams. However, there still is no accurate and reliable method that can conveniently measure the length of dry beach. In this paper, the authors focus on developing a novel method for dry beach length determination. The proposed method can effectively measure the dry beach length through an ordinary camera and four marking rods placed on the dry beach. Experimental results show that the proposed method can conveniently measure the dry beach length with high accuracy, and therefore it can be adopted as an effective method in tailings dam real-time health monitoring.

  6. 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.

  7. A Dynamic Length Mechanism for Unite Frame on MAC Layer of FCS Based on UWB

    Directory of Open Access Journals (Sweden)

    Jun Wang

    2012-05-01

    Full Text Available The UWB (Ultra Wide Band technology can play an effective role in FCS (Fieldbus Control System. But the channel acquisition time of UWB is high, and a lot of packets are short in FCS. So the efficiency of FCS based on UWB will significantly reduce. In this paper, a CSMA/CA protocol with D-UF (Dynamic Length Mechanism for Unite Frame is proposed. The characteristics of UWB and size of data packets in FCS are taken into account in the CSMA/CA protocol with D-UF. First, the characteristics of UWB and FCS are discussed, and the slot utilization of CSMA/CA protocol is analyzed in different FCS. Finally, the packet assembly policy is designed. At the same time, the performance of the CSMA/CA protocol with D-UF is evaluated in FCS based on UWB by modeling and simulation. Simulation results show that the CSMA/CA protocol with D-UF is effective to increase slot utilization, and improve throughput, and reduce average delay in the FCS based on UWB. It is useful to engineer for designing the FCS based on UWB.

  8. 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.

  9. 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.

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

    OpenAIRE

    Widya Saraswati

    2010-01-01

    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 mon...

  11. The effect of denture base surface pretreatments on bond strengths of two long term resilient liners

    OpenAIRE

    Kulkarni, Rahul Shyamrao; Parkhedkar, Rambhau

    2011-01-01

    PURPOSE Purpose of this study was to evaluate effect of two surface treatments, sandblasting and monomer treatment, on tensile bond strength between two long term resilient liners and poly (methyl methacrylate) denture base resin. MATERIALS AND METHODS Two resilient liners Super-Soft and Molloplast-B were selected.Sixty acrylic resin (Trevalon) specimens with cross sectional area of 10×10 mm were prepared and divided into two groups of 30 specimens each. Each group was surface treated (n = 10...

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

    Science.gov (United States)

    Voroshilov, Ivan; Endzhievskaya, Irina; Vasilovskaya, Nina

    2016-01-01

    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 m3, 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 * °C. The clear geometric dimensions of pressed products allow the use of the chemically-bonded brick based on burnt clay as a facing brick.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Cleavage of thymine N3-H bonds by low-energy electrons attached to base π* orbitals

    International Nuclear Information System (INIS)

    In this work, we extend our earlier studies on single strand break (SSB) formation in DNA to consider the possibility of cleaving a thymine N3-H bond to generate a nitrogen-centered anion and a hydrogen radical which might proceed to induce further bond cleavages. In earlier studies, we considered SSBs induced by low-energy electrons that attach to DNA bases' π* orbitals or to phosphate P=O π* orbitals to cleave sugar-phosphate C-O bonds or base-sugar N1-C bonds. We also studied the effects of base π-stacking on the rates of such bond cleavages. To date, our results suggest that sugar-phosphate C-O bonds have the lowest barriers to cleavage, that attachment of electrons with energies below 2 eV most likely occurs at the base π* orbitals, that electrons with energy above 2 eV can also attach to phosphate P=O π* orbitals, and that base π stacking has a modest but slowing effect on the rates of SSB formation. However, we had not yet examined the possibility that base N3-H bonds could rupture subsequent to base π* orbital capture. In the present work, the latter possibility is considered and it is found that the barrier to cleavage of the N3-H bond in thymine is considerably higher than for cleaving sugar-phosphate C-O bonds, so our prediction that SSB formation is dominated by C-O bond cleavage remains intact

  18. 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...

  19. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Cheknane, A [Laboratoire d' Etude et Developpement des Materiaux Semiconducteurs et Dielectrques, Universite Amar Telidji de Laghouat, BP 37G, Laghouat 03000 (Algeria); Benouaz, T, E-mail: cheknanali@yahoo.co [Laboratoire de Modelisation, Universite Abou BakarBelkaid de Tlemcen Algerie (Algeria)

    2009-07-15

    A novel approach to compute diffusion lengths in solar cells is presented. Thus, a simulation is done; it aims to give computational support to the general development of a neural networks (NNs), which is a very powerful predictive modelling technique used 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.

  1. 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

  2. Technology for integrated circuit micropackages for neural interfaces, based on gold–silicon wafer bonding

    International Nuclear Information System (INIS)

    Progress in the development of active neural interface devices requires a very compact method for protecting integrated circuits (ICs). In this paper, a method of forming micropackages is described in detail. The active areas of the chips are sealed in gas-filled cavities of the cap wafer in a wafer-bonding process using Au–Si eutectic. We describe the simple additions to the design of the IC, the post-processing of the active wafer and the required features of the cap wafer. The bonds, which were made at pressure and temperature levels within the range of the tolerance of complementary metal–oxide–semiconductor ICs, are strong enough to meet MIL STD 883G, Method 2019.8 (shear force test). We show results that suggest a method for wafer-scale gross leak testing using FTIR. This micropackaging method requires no special fabrication process and is based on using IC compatible or conventional fabrication steps. (paper)

  3. 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.

  4. A method for estimating gestational age of fetal remains based on long bone lengths.

    Science.gov (United States)

    Carneiro, Cristiana; Curate, Francisco; Cunha, Eugénia

    2016-09-01

    The estimation of gestational age (GA) in fetal human remains is important in forensic settings, particularly to assess fetal viability, in addition to often being the only biological profile parameter that can be assessed with some accuracy for non-adults. The length of long bone diaphysis is one of the most frequently used methods for fetal age estimation. The main objective of this study was to present a simple and objective method for estimating GA based on the measurements of the diaphysis of the femur, tibia, fibula, humerus, ulna, and radius. Conventional least squares regression equations (classical and inverse calibration approaches) and quick reference tables were generated. A supplementary objective was to compare the performance of the new formulae against previously published models. The sample comprised 257 fetuses (136 females and 121 males) with known GA (between 12 and 40 weeks) and was selected based on clinical and pathological information. All measurements were performed on radiographic images acquired in anonymous clinical autopsy records from spontaneous and therapeutic abortions in two Portuguese hospitals. The proposed technique is straightforward and reproducible. The models for the GA estimation are exceedingly accurate and unbiased. Comparisons between inverse and classical calibration show that both perform exceptionally well, with high accuracy and low bias. Also, the newly developed equations generally outperform earlier methods of GA estimation in forensic contexts. Quick reference tables for each long bone are now available. The obtained models for the estimation of gestational age are of great applicability in forensic contexts. PMID:27251047

  5. 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.

  6. 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.

  7. A model for gust amplitude and gust length based on the bivariate gamma probability distribution function

    Science.gov (United States)

    Smith, O. E.; Adelfang, S. I.

    1981-01-01

    A model of the largest gust amplitude and gust length is presented which uses the properties of the bivariate gamma distribution. The gust amplitude and length are strongly dependent on the filter function; the amplitude increases with altitude and is larger in winter than in summer.

  8. 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.

  9. A comparison of shear bond strength of ceramic and resin denture teeth on different acrylic resin bases

    OpenAIRE

    Corsalini, Massimo; Venere, Daniela Di; 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 pl...

  10. 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.

  11. Microstructures and properties of transient liquid phase diffusion bonded joints of Ni3Al-base superalloy

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    An investigation of transient liquid phase (TLP) diffusion bonding of a Ni3Al-base directionally solidified superalloy, IC6 alloy, was presented. The interlayer alloy employed was Ni-Mo-Cr-B powder alloy. The results show that the microstructure of the TLP diffusion bonded joints is a combination of γ solid solution (or a γ+γ′ structure) and borides. With the bonding time increasing, the quantity of the borides both in bonding seam and adjacent zones is gradually reduced, and the joint stress-rupture property is improved. The obtained stress-rupture property of the TLP bonded joints is on a level with the transverse property of IC6 base materials.

  12. 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.

  13. 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.

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

    Science.gov (United States)

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

    2016-04-14

    The C̃ (1)B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. The asymmetry in the potential energy surface is expressed as a staggering in the energy levels of the ν3(') progression. We have recently made the first observation of low-lying levels with odd quanta of v3('), which allows us-in the current work-to characterize the origins of the level staggering. Our work demonstrates the usefulness of low-lying vibrational level structure, where the character of the wavefunctions can be relatively easily understood, to extract information about dynamically important potential energy surface crossings that occur at much higher energy. The measured staggering pattern is consistent with a vibronic coupling model for the double-minimum, which involves direct coupling to the bound 2 (1)A1 state and indirect coupling with the repulsive 3 (1)A1 state. The degree of staggering in the ν3(') levels increases with quanta of bending excitation, which is consistent with the approach along the C̃ state potential energy surface to a conical intersection with the 2 (1)A1 surface at a bond angle of ∼145°. PMID:27083727

  15. 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.

  16. 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.

  17. Bonding thermoplastic polymers

    Science.gov (United States)

    Wallow, Thomas I.; Hunter, Marion C.; Krafcik, Karen Lee; Morales, Alfredo M.; Simmons, Blake A.; Domeier, Linda A.

    2008-06-24

    We demonstrate a new method for joining patterned thermoplastic parts into layered structures. The method takes advantage of case-II permeant diffusion to generate dimensionally controlled, activated bonding layers at the surfaces being joined. It is capable of producing bonds characterized by cohesive failure while preserving the fidelity of patterned features in the bonding surfaces. This approach is uniquely suited to production of microfluidic multilayer structures, as it allows the bond-forming interface between plastic parts to be precisely manipulated at micrometer length scales. The bond enhancing procedure is easily integrated in standard process flows and requires no specialized equipment.

  18. On Bond Portfolio Management

    OpenAIRE

    Vladislav Kargin

    2002-01-01

    This paper describes a new method of bond portfolio optimization based on stochastic string models of correlation structure in bond returns. The paper shows how to approximate correlation function of bond returns, compute the optimal portfolio allocation using Wiener-Hopf factorization, and check whether a collection of bonds presents arbitrage opportunities.

  19. 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.

  20. 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.

  1. 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.

  2. 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. PMID:25930147

  3. 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.

  4. Eringen's small length scale coefficient for buckling of nonlocal Timoshenko beam based on microstructured beam model

    Science.gov (United States)

    Zhang, Z.; Challamel, N.; Wang, C. M.

    2013-09-01

    This paper presents the determination of Eringen's small length scale coefficient e0 for buckling of nonlocal Timoshenko beam from a microstructured beam model. The microstructured beam model is composed of discrete rigid elements (of equal length), which are connected by rotational and shear springs that model the bending and shearing behaviors in a beam. The exact solution of e0 is given for nonlocal Timoshenko beam with small length scale term appearing in the normal stress-strain relation only. It is shown that e0 approaches 1/√12 ≈0.289 which coincides with the one calibrated for nonlocal Euler beams.

  5. 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...

  6. 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.

  7. 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.

  8. Finite element modelling of non-bonded piezo sensors for biomedical health monitoring of bones based on EMI technique

    Science.gov (United States)

    Srivastava, Shashank; Bhalla, Suresh; Madan, Alok; Gupta, Ashok

    2016-04-01

    Extensive research is currently underway across the world for employing piezo sensors for biomedical health monitoring in view of their obvious advantages such as low cost,fast dynamics response and bio-compatibility.However,one of the limitations of the piezo sensor in bonded mode based on the electro-mechanical impedance (EMI) technique is that it can cause harmful effects to the humans in terms of irritation ,bone and skin disease. This paper which is in continuation of the recent demonstration of non-bonded configuration is a step towards simulating and analyzing the non-bonded configuration of the piezo sensor for gauging its effectiveness using FEA software. It has been noted that the conductance signatures obtained in non-bonded mode are significantly close to the conventional bonded configuration, thus giving a positive indication of its field use.

  9. Hydrogen bond removal of pterin derivative whose structure is similar to nucleic acid bases.

    Science.gov (United States)

    Nonogawa, Mitsuru; Arai, Toshiyuki; Endo, Nobuyuki; Pack, Seung Pil; Kodaki, Tsutomu; Makino, Keisuke

    2005-01-01

    Pterin, an analog of guanine, is an electron transfer compound in biological systems. Among the analogs, 6-formylpterin (6FP) has been demonstrated to have many marked physiological and pharmacological activities and it is, therefore, worthwhile to elucidate whole mechanism of its activities. Unfortunately, however, 6FP is hardly soluble in water and organic solvents. Like nucleic acid bases, 6FP makes intermolecular hydrogen bonds and forms stacking structure causing such drawback nature. This has made mechanistic studies on 6FP activities extremely difficult. In this study, we carried out derivatization for 6FP and succeeded in increasing water solubility with maintaining its physiological activities. PMID:17150758

  10. 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.

  11. 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

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. Evaluation of shear bond strength of three different types of artificial teeth to heat cure denture base resin: An in vitro study

    Directory of Open Access Journals (Sweden)

    B Chittaranjan

    2013-01-01

    Conclusion: The results of this study suggest that there were significant differences in shear bond strength among control group and surface treatment groups of denture teeth bonded to heat cure denture base resin.

  1. 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.

  2. Optimal designs of the median run length based double sampling X chart for minimizing the average sample size.

    Directory of Open Access Journals (Sweden)

    Wei Lin Teoh

    Full Text Available Designs of the double sampling (DS X chart are traditionally based on the average run length (ARL criterion. However, the shape of the run length distribution changes with the process mean shifts, ranging from highly skewed when the process is in-control to almost symmetric when the mean shift is large. Therefore, we show that the ARL is a complicated performance measure and that the median run length (MRL is a more meaningful measure to depend on. This is because the MRL provides an intuitive and a fair representation of the central tendency, especially for the rightly skewed run length distribution. Since the DS X chart can effectively reduce the sample size without reducing the statistical efficiency, this paper proposes two optimal designs of the MRL-based DS X chart, for minimizing (i the in-control average sample size (ASS and (ii both the in-control and out-of-control ASSs. Comparisons with the optimal MRL-based EWMA X and Shewhart X charts demonstrate the superiority of the proposed optimal MRL-based DS X chart, as the latter requires a smaller sample size on the average while maintaining the same detection speed as the two former charts. An example involving the added potassium sorbate in a yoghurt manufacturing process is used to illustrate the effectiveness of the proposed MRL-based DS X chart in reducing the sample size needed.

  3. Optimal designs of the median run length based double sampling X chart for minimizing the average sample size.

    Science.gov (United States)

    Teoh, Wei Lin; Khoo, Michael B C; Teh, Sin Yin

    2013-01-01

    Designs of the double sampling (DS) X chart are traditionally based on the average run length (ARL) criterion. However, the shape of the run length distribution changes with the process mean shifts, ranging from highly skewed when the process is in-control to almost symmetric when the mean shift is large. Therefore, we show that the ARL is a complicated performance measure and that the median run length (MRL) is a more meaningful measure to depend on. This is because the MRL provides an intuitive and a fair representation of the central tendency, especially for the rightly skewed run length distribution. Since the DS X chart can effectively reduce the sample size without reducing the statistical efficiency, this paper proposes two optimal designs of the MRL-based DS X chart, for minimizing (i) the in-control average sample size (ASS) and (ii) both the in-control and out-of-control ASSs. Comparisons with the optimal MRL-based EWMA X and Shewhart X charts demonstrate the superiority of the proposed optimal MRL-based DS X chart, as the latter requires a smaller sample size on the average while maintaining the same detection speed as the two former charts. An example involving the added potassium sorbate in a yoghurt manufacturing process is used to illustrate the effectiveness of the proposed MRL-based DS X chart in reducing the sample size needed. PMID:23935873

  4. Optodic bonding of optoelectronic components in transparent polymer substrates-based flexible circuit systems

    Science.gov (United States)

    Wang, Yixiao; Akin, Meriem; Jogschies, Lisa; Overmeyer, Ludger; Rissing, Lutz

    2015-02-01

    In the field of modern information technology, optoelectronics are being widely used, and play an increasingly important role. Meanwhile, the demand for more flexible circuit carriers is rapidly growing, since flexibility facilitates the realization of diverse functions and applications. As a potential candidate, transparent polymer substrates with a thickness of about a hundred micrometers by virtue of their low cost and sufficient flexibility are getting more attention. Thus, accomplishing an integration of optoelectronic components into polymer based flexible circuit systems increasingly is becoming an attractive research topic, which is of great significance for future information transmission and processing. We are committed to developing a new microchip bonding process to realize it. Taking into account the fact that most economical transparent polymer substrates can only be processed with restricted thermal loading, we designed a so-called optode instead of a widely adopted thermode. We employ UV-curing adhesives as bonding materials; accordingly, the optode is equipped with a UV irradiation source. An investigation of commercial optoelectronic components is conducted, in which their dimensions and structures are studied. While selecting appropriate transparent polymer substrates, we take their characteristics such as UV transmission degree, glass transition temperature, etc. as key criterions, and choose polyethylene terephthalate (PET) and polymethyl methacrylate (PMMA) as carrier materials. Besides bonding achieved through the use of adhesives cured by the optode, underfill is accordingly employed to enhance the reliability of the integration. We deposit electrical interconnects onto the polymeric substrate to be able to bring the optoelectronic components into electrical operation. In order to enlarge the optical coupling zone from component to substrate within the proximity of the adhesive or underfill, we employ transparent interconnects made of indium

  5. Shear Bond Strengths of Methacrylate- and Silorane-based Composite Resins to Feldspathic Porcelain using Different Adhesive Systems.

    Science.gov (United States)

    Mohammadi, Narmin; Shakur Shahabi, Maryam; Kimyai, Soodabeh; Pournagi Azar, Fatemeh; Ebrahimi Chaharom, Mohammad Esmaeel

    2015-01-01

    Background and aims. Use of porcelain as inlays, laminates and metal-ceramic and all-ceramic crowns is common in modern dentistry. The high cost of ceramic restorations, time limitations and difficulty of removing these restorations result in delays in replacing fractured restorations; therefore, their repair is indicated. The aim of the present study was to compare the shear bond strengths of two types of composite resins (methacrylate-based and silorane-based) to porcelain, using three adhesive types. Materials and methods. A total of 156 samples of feldspathic porcelain surfaces were prepared with air-abrasion and randomly divided into 6 groups (n=26). In groups 1-3, Z250 composite resin was used to repair porcelain samples with Ad-per Single Bond 2 (ASB), Clearfil SE Bond (CSB) and Silorane Adhesive (SA) as the bonding systems, afterapplication of silane, respectively. In groups 4-6, the same adhesives were used in the same manner with Filtek Silorane composite resin. Finally, the shear bond strengths of the samples were measured. Two-way ANOVA and post hoc Tukey tests were used to compare bond strengths between the groups with different adhesives at P<0.05. Results. There were significant differences in the mean bond strength values in terms of the adhesive type (P<0.001). In addition, the interactive effect of the adhesive type and composite resin type had no significant effect on bond strength (P=0.602). Conclusion. The results of the present study showed the highest repair bond strength values to porcelain with both composite resin types with the application of SA and ASB. PMID:26697151

  6. Shear Bond Strengths of Methacrylate- and Silorane-based Composite Resins to Feldspathic Porcelain using Different Adhesive Systems

    Science.gov (United States)

    Mohammadi, Narmin; Shakur Shahabi, Maryam; Kimyai, Soodabeh; Pournagi Azar, Fatemeh; Ebrahimi Chaharom, Mohammad Esmaeel

    2015-01-01

    Background and aims. Use of porcelain as inlays, laminates and metal-ceramic and all-ceramic crowns is common in modern dentistry. The high cost of ceramic restorations, time limitations and difficulty of removing these restorations result in delays in replacing fractured restorations; therefore, their repair is indicated. The aim of the present study was to compare the shear bond strengths of two types of composite resins (methacrylate-based and silorane-based) to porcelain, using three adhesive types. Materials and methods. A total of 156 samples of feldspathic porcelain surfaces were prepared with air-abrasion and randomly divided into 6 groups (n=26). In groups 1-3, Z250 composite resin was used to repair porcelain samples with Ad-per Single Bond 2 (ASB), Clearfil SE Bond (CSB) and Silorane Adhesive (SA) as the bonding systems, afterapplication of silane, respectively. In groups 4-6, the same adhesives were used in the same manner with Filtek Silorane composite resin. Finally, the shear bond strengths of the samples were measured. Two-way ANOVA and post hoc Tukey tests were used to compare bond strengths between the groups with different adhesives at P<0.05. Results. There were significant differences in the mean bond strength values in terms of the adhesive type (P<0.001). In addition, the interactive effect of the adhesive type and composite resin type had no significant effect on bond strength (P=0.602). Conclusion. The results of the present study showed the highest repair bond strength values to porcelain with both composite resin types with the application of SA and ASB. PMID:26697151

  7. Mineral-Based Bonding of Carbon FRP to Strengthen Concrete Structures

    DEFF Research Database (Denmark)

    Täljsten, Björn; Blanksvärd, T.

    2007-01-01

    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 in the...

  8. Reactivity of the zwitterionic ligand EtNHC(S)Ph2P[double bond, length as m-dash]NPPh2C(S)NEt towards [Ru3(CO)12]. Sulfur transfer and ligand fragmentation leading to the methideylamide [-N(Et)-CH(R)-] micro3-bridging moiety.

    Science.gov (United States)

    Delferro, Massimiliano; Pattacini, Roberto; Cauzzi, Daniele; Graiff, Claudia; Terenghi, Mattia; Predieri, Giovanni; Tiripicchio, Antonio

    2009-01-21

    The reaction of EtNHC(S)Ph2P[double bond, length as m-dash]NP+Ph2C(S)N(-)Et (HEtSNS) with [Ru3(CO)12] has been carried out under two different experimental conditions: in the first case [Ru3(CO)12], previously turned into the labile intermediate [Ru3(CO)10(CH3CN)2], afforded, at room temperature in dichloromethane, the trinuclear clusters [Ru3(CO)11(CNEt)] (1), [Ru3(CO)9(micro-H)[(micro-S:kappa-P)Ph2PN[double bond, length as m-dash]PPh2C(S)NEt

  9. 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

  10. REALITY CATEGORIZATION IN PROTO-INDO-EUROPEAN WORLD MAP (BASED ON COGNITIVE BONDS BREATH-LIFE AND BREATH-DEATH)

    OpenAIRE

    Latu Maxim Nikolayevich

    2012-01-01

    The research is devoted to the peculiarities of structure and cognitive bonds formation within the Proto-Indo-European world map, reflecting the views on reality categorization, illustrated by cognitive bonds of the concept BREATH. The research is based on the methods of etymological and derivational analysis, linguistic and cognitive modeling, concept analysis and frame modeling. The possibility of Proto-Indo-European concepts structure and content reconstruction is considered as well as the...

  11. 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)

  12. 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.

  13. A LASER INTERFERENCE-BASED SURFACE TREATMENT OF AL AND CARBON FIBER POLYMER COMPOSITES FOR ENHANCED BONDING

    Energy Technology Data Exchange (ETDEWEB)

    Sabau, Adrian S [ORNL; Warren, Charles David [ORNL; ERDMAN III, DONALD L [ORNL; Daniel, Claus [ORNL; Skszek, Timothy [Vehma International of American, Inc.; Caruso-Dailey, Mary M. [3M Company

    2016-01-01

    Due to its increased use in the automotive and aerospace industries, joining of Carbon Fiber-reinforced Polymer matrix Composites (CFPC) to metals demands enhanced surface preparation and control of surface morphology prior to joining. In this study, surfaces of both composite and aluminum were prepared for joining using a new laser based technique, in which the laser interference power profile was created by splitting the beam and guiding those beams to the sample surface by overlapping each other with defined angles to each other. Results were presented for the overlap shear testing of single-lap joints made with Al 5182 and CFPC specimens whose surfaces prepared by (a) surface abrasion and solvent cleaning; and (b) laser-interference structured surfaces by rastering with a 4 mm laser beam at approximately 3.5 W power. CFPC specimens of T700S carbon fiber, Prepreg T70 epoxy, 4 or 5 ply thick, 0/90o plaques were used. Adhesive DP810 was used to bond Al and CFPC. The bondline was 0.25mm and the bond length was consistent among all joints produced. First, the effect of the laser speed on the joint performance was evaluated by laser-interference structure Al and CFPC surfaces with a beam angle of 3o and laser beam speeds of 3, 5, and 10 mm/s. For this sensitivity study, 3 joint specimens were used per each joint type. Based on the results for minimum, maximum, and mean values for the shear lap strength and maximum load for all the 9 joint types, two joint types were selected for further evaluations. Six additional joint specimens were prepared for these two joint types in order to obtain better statistics and the shear test data was presented for the range, mean, and standard deviation. The results for the single-lap shear tests obtained for six joint specimens, indicate that the shear lap strength, maximum load, and displacement at maximum load for those joints made with laser-interference structured surfaces were increased by approximately 14.8%, 16%, and 100

  14. 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

    2016-09-01

    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

  15. 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

    2016-09-01

    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

  16. 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.

  17. Cleavage of silicon by laser-based shock waves: Interpretation by nanoscopic length scales

    International Nuclear Information System (INIS)

    Cleavage along the weakest Si{1 1 1} cleavage plane is measured by impulsive fracture using surface acoustic waves (SAWs) with steep shock fronts, generated by pulsed laser irradiation and recorded with a laser probe–beam-deflection setup. The theoretical cleavage strength, obtained by ab initio calculations for perfect single-crystal silicon lattices is compared with the strength resulting from an improved Polanyi–Orowan cleavage model. The critical strength of a real silicon crystal, measured by using calibrated elastic surface pulses with shocks, was employed to extract the corresponding critical length scale characterizing the cleavage process on the basis of the modified cleavage model. The extracted length scale of 7 nm can be connected with the size of the microstructural defect initiating failure. Usually stress generating surface defects are responsible for the nucleation of brittle fracture, especially in nanoscale systems with large surface areas.

  18. 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.

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

    OpenAIRE

    Elisha Townshend; Bharat Pokharel; Art Groot; Doug Pitt; DECH, JEFFERY P.

    2015-01-01

    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...

  20. 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. PMID:27062394

  1. 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.

  2. 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.

  3. 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

  4. Some considerations about bond indices in non-orthogonal bases and the MO calculation of valence and oxidation number

    International Nuclear Information System (INIS)

    In order to guarantee the desired invariance properties of bond indices, the importance of expliciting the tensor character of the matrices concerned, so as to deal with a contraction in the tensor sense between a covariant index and a contravariant one is shown. An MO valence definition using Wiberg's indices is generalized to non-orthogonal bases and a straightforward definition of oxidation numbers is proposed. IEH calculations of their magnitudes for some appropriate examples are performed: they emphasize the role of 'secondary' bonds in N and C-containing compounds; the hydrogen behaviour in half-bonds and strong H-bonds is satisfactorily accounted for; valence and oxidation number values are assigned to Fe, Co and Ni in a few complexes. (Author)

  5. PMMA to SU-8 Bonding for Polymer Based Lab-on -a-chip Systems with Integrated Optics

    DEFF Research Database (Denmark)

    Clausen, Bjarne

    2003-01-01

    An adhesive bonding technique for wafer-level sealing of SU-8 based lab-on-a-chip microsystems with integrated optical components is presented. Microfluidic channels and optical components, e.g. waveguides, are fabricated in cross-linked SU-8 and sealed with a Pyrex glass substrate by means...... strength of 16 MPa is achieved at bonding temperatures between 110 oC and 120oC, at a bonding force of 2000 N on a 4-inch wafer. The optical propagation loss of multi-mode 10ym (thickness)x 30ym (width)SU-8 waveguides is measured. The propagation loss in PMMA bonded waveguide struc-tures is more than 5 d...

  6. 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.

  7. Dentin bonding performance using Weibull statistics and evaluation of acid-base resistant zone formation of recently introduced adhesives.

    Science.gov (United States)

    Guan, Rui; Takagaki, Tomohiro; Matsui, Naoko; Sato, Takaaki; Burrow, Michael F; Palamara, Joseph; Nikaido, Toru; Tagami, Junji

    2016-07-30

    Dentin bonding durability of recently introduced dental adhesives: Clearfil SE Bond 2 (SE2), Optibond XTR (XTR), and Scotchbond Universal (SBU) was investigated using Weibull analysis as well as analysis of the micromorphological features of the acid-base resistant zone (ABRZ) created for the adhesives. The bonding procedures of SBU were divided into three subgroups: self-etch (SBS), phosphoric acid (PA) etching on moist (SBM) or dry dentin (SBD). All groups were thermocycled for 0, 5,000 and 10,000 cycles followed by microtensile bond strength testing. Acid-base challenge was undertaken before SEM and TEM observations of the adhesive interface. The etch-and-rinse method with SBU (SBM and SBD) created inferior interfaces on the dentin surface which resulted in reduced bond durability. ABRZ formation was detected with the self-etch adhesive systems; SE2, XTR and SBS. In the PA etching protocols of SBM and SBD, a thick hybrid layer but no ABRZ was detected, which might affect dentin bond durability. PMID:27335136

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

    Energy Technology Data Exchange (ETDEWEB)

    Colorado, H.A., E-mail: hcoloradolopera@ucla.edu [University of California, Materials Science and Engineering Department, Los Angeles, CA (United States); Universidad de Antioquia, Mechanical Engineering Department, Medellin (Colombia); Pleitt, J. [Missouri University of Science and Technology, Nuclear Engineering Department, MO (United States); Hiel, C. [Composite Support and Solutions Inc., San Pedro, CA (United States); MEMC, University of Brussels (VUB), Brussels (Belgium); Yang, J.M.; Hahn, H.T. [University of California, Materials Science and Engineering Department, Los Angeles, CA (United States); Castano, C.H. [Missouri University of Science and Technology, Nuclear Engineering Department, MO (United States)

    2012-06-15

    Highlights: Black-Right-Pointing-Pointer The effect of PbO on the attenuation coefficient of Wollastonite based-CBPCs is presented. Black-Right-Pointing-Pointer The effect of PbO on the compressive strength and setting time of Wollastonite based-CBPCs is presented. Black-Right-Pointing-Pointer The attenuation coefficient of the CBPC was improved (between 32% to 193.8%) by the addition of Pb. - Abstract: 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.

  9. 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.

  10. Synthesis and characterization of zirconium diboride precursor based on polycentric bridge bonds

    International Nuclear Information System (INIS)

    Zirconium diboride (ZrB2) is one of the most important ultrahigh temperature ceramics (UHTCs). ZrB2 precursor was synthesized with bis(cyclopentadienyl)zirconium dihydride (Cp2ZrH2) and borane-dimethyl sulfide complex (BH3·S(CH3)2). The influences of molar ratio of reactants and reaction temperature on the solubility of the as-synthesized precursors were investigated. The molecular structure of the precursor, pyrolysis behavior, and the composition of the derived ceramics were investigated by X-ray photoelectron spectroscopy (XPS), Fourier Transformed Infrared Spectroscopy (FT IR), Raman Spectroscopy (RMS), 1H Nuclear Magnetic Resonance Spectroscopy (1H NMR), 11B Nuclear Magnetic Resonance Spectroscopy (11B NMR), Thermogravimetric-Mass Spectroscopy (TG-MS), X-ray Diffraction (XRD), and Scanning Electron Microscopy (SEM), respectively. The results showed that, the precursor was an oligomer based on Zr–H–B polycentric bridge bonds with molecular weight of 750 and formula as (Cp2Zr(BH4)2)3. The precursor would probably further polymerize under vacuum or at high temperature and lead to an insoluble polymer. The ceramic yield of the precursor at 1000 °C was around 66% under N2 atmosphere. After pyrolyzed at 1800 °C, the derived ceramics were composed of h-ZrB2, ZrC, and free carbon with a formula as ZrB1.38C2.18. - Highlights: • ZrB2 precursor based on Zr–H–B polycentric bridge bonds was synthesized. • The ceramic yield of the precursor at 1000 °C was around 66% under N2 atmosphere. • After pyrolyzed at 1800 °C, the derived ceramics were composed of h-ZrB2, ZrC and free carbon with a formula as ZrB1.38C2.18

  11. Performance Characterization of Micromachined Inductive Suspensions Based on 3D Wire-Bonded Microcoils

    Directory of Open Access Journals (Sweden)

    Zhiqiu Lu

    2014-12-01

    Full Text Available We present a comprehensive experimental investigation of a micromachined inductive suspension (MIS based on 3D wire-bonded microcoils. A theoretical model has been developed to predict the levitation height of the disc-shaped proof mass (PM, which has good agreement with the experimental results. The 3D MIS consists of two coaxial wire-bonded coils, the inner coil being used for levitation, while the outer coil for the stabilization of the PM. The levitation behavior is mapped with respect to the input parameters of the excitation currents applied to the levitation and stabilization coil, respectively: amplitude and frequency. At the same time, the levitation is investigated with respect to various thickness values (12.5 to 50 μm and two materials (Al and Cu of the proof mass. An important characteristic of an MIS, which determines its suitability for various applications, such as, e.g., micro-motors, is the dynamics in the lateral direction. We experimentally study the lateral stabilization force acting on the PM as a function of the linear displacement. The analysis of this dependency allows us to define a transition between stable and unstable levitation behavior. From an energetic point of view, this transition corresponds to the local maximum of the MIS potential energy. 2D simulations of the potential energy help us predict the location of this maximum, which is proven to be in good agreement with the experiment. Additionally, we map the temperature distribution for the coils, as well as for the PM levitated at 120 μm, which confirms the significant reduction of the heat dissipation in the MIS based on 3D microcoils compared to the planar topology.

  12. 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.

  13. An IEEE 802.3 Compatible Real Time Medium Access Control with Length-based Priority

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    A new medium access control method is proposed over the predominant Ethernet broadcast channel. Taking advantages of intrinsic variable length characteristic of standard Ethernet frame, message-oriented dynamic priority mechanism is established. Prioritized medium access control operates under a so-called block mode in event of collisions.High priority messages have a chance to preempt block status incurred by low priority ones. By this means, the new MAC provides a conditional deterministic real time performance beyond a statistical one. Experiments demonstrate effectiveness and attractiveness of the proposed scheme. Moreover, this new MAC is completely compatible with IEEE802.3.

  14. Amide Proton Transfer Imaging of Diffuse Gliomas: Effect of Saturation Pulse Length in Parallel Transmission-Based Technique

    Science.gov (United States)

    Hiwatashi, Akio; Keupp, Jochen; Yamashita, Koji; Kikuchi, Kazufumi; Yoshiura, Takashi; Yoneyama, Masami; Kruiskamp, Marijn J.; Sagiyama, Koji; Takahashi, Masaya; Honda, Hiroshi

    2016-01-01

    In this study, we evaluated the dependence of saturation pulse length on APT imaging of diffuse gliomas using a parallel transmission-based technique. Twenty-two patients with diffuse gliomas (9 low-grade gliomas, LGGs, and 13 high-grade gliomas, HGGs) were included in the study. APT imaging was conducted at 3T with a 2-channel parallel transmission scheme using three different saturation pulse lengths (0.5 s, 1.0 s, 2.0 s). The 2D fast spin-echo sequence was used for imaging. Z-spectrum was obtained at 25 frequency offsets from -6 to +6 ppm (step 0.5 ppm). A point-by-point B0 correction was performed with a B0 map. Magnetization transfer ratio (MTRasym) and ΔMTRasym (contrast between tumor and normal white matter) at 3.5 ppm were compared among different saturation lengths. A significant increase in MTRasym (3.5 ppm) of HGG was found when the length of saturation pulse became longer (3.09 ± 0.54% at 0.5 s, 3.83 ± 0.67% at 1 s, 4.12 ± 0.97% at 2 s), but MTRasym (3.5 ppm) was not different among the saturation lengths in LGG. ΔMTRasym (3.5 ppm) increased with the length of saturation pulse in both LGG (0.48 ± 0.56% at 0.5 s, 1.28 ± 0.56% at 1 s, 1.88 ± 0.56% at 2 s and HGG (1.72 ± 0.54% at 0.5 s, 2.90 ± 0.49% at 1 s, 3.83 ± 0.88% at 2 s). In both LGG and HGG, APT-weighted contrast was enhanced with the use of longer saturation pulses. PMID:27227746

  15. The Fractal Dimension of River Length Based on the Observed Data

    Directory of Open Access Journals (Sweden)

    Ni Zhihui

    2013-01-01

    Full Text Available Although the phenomenon that strictly meets the constant dimension fractal form in the nature does not exist, fractal theory provides a new way and means for the study of complex natural phenomena. Therefore, we use some variable dimension fractal analysis methods to study river flow discharge. On the basis of the flood flow corresponding to the waterline length, the river of the overall and partial dimensions are calculated and the relationships between the overall and partial dimensions are discussed. The law of the length in section of Chongqing city of Yangtze River is calibrated by using of variable fractal dimension. The results conclude that it does express a second-order accumulated variable-dimensional fractal phenomenon, and the dimension can reflect the degree of the river; the greater dimension, the more the river bend. It has different dimensions at a different location in the same river. In the same river, the larger dimension, the worse flow discharge capacity of the river and the more obvious of the flood will be on the performance.

  16. 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).

  17. 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.

  18. 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.

  19. An Investigation of Bonding-Layer Characteristics of Substrate-Bonded Fiber Bragg Grating

    Science.gov (United States)

    Cheng, Chih-Chun; Lo, Yu-Lung; Pun, B. S.; Chang, Y. M.; Li, W. Y.

    2005-11-01

    An analytic model of a bonding layer for a fiber Bragg grating (FBG) bonded on a substrate was developed to predict the strain transfer from the substrate to the FBG when the substrate is subjected to external forces. This model provides a guide on how to bond an FBG on a substrate as a strain sensor or as a chirp FBG spectrum-tuning device used in telecommunications. In addition, an inverse approach based on an optimization technique was developed to investigate which part of the strain distribution along the FBG causes sidebands and ripples when an FBG is stretched to become a chirped FBG (CFBG) using the substrate-straining technique. Results show that the primary influence of an unacceptable bonding layer on the strain transfer from the substrate to the FBG is near the two ends of the FBG, which causes sidebands in the reflective spectrum. Using a glue with a high shear modulus, we can increase the bonding length and reduce the bonding-layer thickness to effectively improve the strain transmissibility of the bonding layer. However, if the strain transfer from the substrate to the FBG exhibits fluctuations due to an improper bonding process or a deteriorating bonding layer, ripples occur in the corresponding wavelength spectra. The number and amplitude of the ripples correlate strongly to those of strain fluctuations in the FBG.

  20. 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.

  1. Mathematical analysis of marine pipeline leakage monitoring system based on coherent OTDR with improved sensor length and sampling frequency

    Science.gov (United States)

    Pnev, A. B.; Zhirnov, A. A.; Stepanov, K. V.; Nesterov, E. T.; Shelestov, D. A.; Karasik, V. E.

    2015-01-01

    A system based on coherent optical time domain reflectometry (OTDR) for subsea pipeline monitoring is described. The fiber sensor length is increased using erbium-doped fiber amplifier (EDFA) cascades. The sampling frequency is increased by dividing the fiber sensor into separate sensitive areas, with parallel scanning. The calculation of the erbium amplifier cascade spontaneous noise influence on the signal-to-noise ratio (SNR) is carried out.

  2. 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.

  3. Chiral shift reagent for amino acids based on resonance-assisted hydrogen bonding.

    Science.gov (United States)

    Chin, Jik; Kim, Dong Chan; Kim, Hae-Jo; Panosyan, Francis B; Kim, Kwan Mook

    2004-07-22

    [structure: see text] A chiral aldehyde that forms resonance-assisted hydrogen bonded imines with amino acids has been developed. This hydrogen bond not only increases the equilibrium constant for imine formation but also provides a highly downfield-shifted NMR singlet for evaluating enantiomeric excess and absolute stereochemistry of amino acids. PMID:15255698

  4. Tetrel bonds between PySiX3 and some nitrogenated bases: Hybridization, substitution, and cooperativity.

    Science.gov (United States)

    Liu, Mingxiu; Li, Qingzhong; Li, Wenzuo; Cheng, Jianbo

    2016-04-01

    Ab initio calculations have been performed to study the influence of hybridization, substitution, and cooperativity on the tetrel bond in the complexes of PySiX3 (Py=pyridine and X=halogen). The tetrel bond becomes stronger in the order of p-PySiF3⋯NCH(sp)CSD research. PMID:26905207

  5. 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

  6. 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.

  7. 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...

  8. 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.

  9. A Comparison between Shear Bond Strength of VMK Master Porcelain with Three Base-metal Alloys (Ni-cr-T3, VeraBond, Super Cast) and One Noble Alloy (X-33) in Metal-ceramic Restorations

    OpenAIRE

    Dabaghi Tabriz F.; Epakchi S.; Mousavi N.; Neshati A.; Ahmadzadeh A.; Sarbazi AH.

    2013-01-01

    Statement of Problem: The increase in the use of metal-ceramic restorations and a high prevalence of porcelain chipping entails introducing an alloy which is more compatible with porcelain and causes a stronger bond between the two. This study is to compare shear bond strength of three base-metal alloys and one noble alloy with the commonly used VMK Master Porcelain. Materials and Method: Three different groups of base-metal alloys (Ni-cr-T3, Super Cast, and VeraBond) and one group of noble a...

  10. Thermodynamics of hydrogen bonding of weak bases in alcohol solutions: Calorimetry of solution, IR-spectroscopy and vapor pressure analysis

    Science.gov (United States)

    Zaitseva, Ksenia V.; Varfolomeev, Mikhail A.; Solomonov, Boris N.

    2012-06-01

    The properties of solutes and their reactivity in aliphatic alcohols significantly depend on the formation of hydrogen bonds. In this work, calorimetric, FTIR-spectroscopic and gas chromatographic vapor pressure studies of hydrogen bonds of weak bases in solution of aliphatic alcohols were carried out. Enthalpies of solutions at infinite dilution of ketones, nitriles and acetates in methanol and octan-1-ol were measured. Obtained from the calorimetric data, the enthalpies of specific interaction of weak bases in aliphatic alcohols unexpectedly found to be positive. IR spectra of solutions of ketones in aliphatic alcohols at infinite dilution were measured at different temperatures. Enthalpies of specific interaction in studied systems obtained from the spectroscopic data confirmed the endothermic process and are in good agreement with calorimetric results. Gibbs energies and entropies of specific interaction of weak bases in aliphatic alcohols were determined. Obtained results show, that the hydrogen bonding process of weak bases in aliphatic alcohols differs substantially from the formation of complexes 1:1 ROH⋯B (B - weak proton acceptor) in aprotic media. The complicated process of hydrogen bonding of weak bases in aliphatic alcohols apparently is controlled by the entropy factor, because these values are above zero.

  11. 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.

  12. Mechanical and Explosive Properties of Plastic Bonded Explosives Based on Mixture of HMX and TATB

    Directory of Open Access Journals (Sweden)

    Arjun Singh

    2013-12-01

    Full Text Available This paper describes formulation of plastic bonded explosives (PBXs compositions based on 2,4,6- triamino-1,3,5-trinitrobenzene (TATB, Octahydro l,3,5,7-tetranitro- 1,3,5,7-tetrazocine (HMX by varying their relative amounts with Viton A as polymeric binder by slurry coating technique. These PBXs compositions are studied for mechanical and detonic properties. It has been observed that sensitivity and explosive performance of PBXs based on mixture of HMX and TATB were varied over a wide considerable range by varying relative amounts of TATB and HMX. The detonation study revealed there was increased in velocity of detonation (VOD and detonation pressure with increasing amount of HMX from 10-80 % by weight. The sensitivity test results exhibited that insensitivity to impact for PBXs compositions was found to decrease with increasing HMX amount.  Friction sensitivity study showed that no reactions were observed upto 36 kg load for PBXs compositions namely HT6030, HT5040, HT4050, HT3060, HT2070 and HT1080. The compressive strength of these PBXs compositions was found within the range of 9-11 MPa.Defence Science Journal, 2013, 63(6, pp.622-629, DOI:http://dx.doi.org/10.14429/dsj.63.5764

  13. 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.

  14. Genetic Variability in Rhizoctonia solani Isolated from Vitis vinifera Based on Amplified Fragment Length Polymorphism

    Directory of Open Access Journals (Sweden)

    Amparo Meza-Moller

    2011-01-01

    Full Text Available Problem statement: Rhizoctonia solani is a potential grapevine pathogen. In order to develop effective methods of control, it is necessary to document its genetic diversity. Approach: The objective of this study was to analyze the genetic variability of R. solani isolated from the rhizosphere of ungrafted V. vinifera var. perlette seedless planted in Sonora, Mexico using Amplified Fragment Length Polymorphism (AFLP. Results: In the selective amplification using eight primer combinations we obtained a total of 446 AFLP markers with a 100% polymorphism. Out of 41 isolates, 36 different AFLP patterns were observed and five were replicates of the same pattern. The dendrogram shows inter- and intrapopulation similarity indexes of 0.26, 0.98 and 0.31, 0.98, respectively. Six groups emerged from the principal components analysis, five of which were clearly defined, while the other one was spread out. Conclusion: We conclude that R. solani growing in Sonoran vineyards shows a high degree of genetic variability, even under similar environmental conditions.

  15. C-H Bond Oxidation Catalyzed by an Imine-Based Iron Complex: A Mechanistic Insight.

    Science.gov (United States)

    Olivo, Giorgio; Nardi, Martina; Vìdal, Diego; Barbieri, Alessia; Lapi, Andrea; Gómez, Laura; Lanzalunga, Osvaldo; Costas, Miquel; Di Stefano, Stefano

    2015-11-01

    A family of imine-based nonheme iron(II) complexes (LX)2Fe(OTf)2 has been prepared, characterized, and employed as C-H oxidation catalysts. Ligands LX (X = 1, 2, 3, and 4) stand for tridentate imine ligands resulting from spontaneous condensation of 2-pycolyl-amine and 4-substituted-2-picolyl aldehydes. Fast and quantitative formation of the complex occurs just upon mixing aldehyde, amine, and Fe(OTf)2 in a 2:2:1 ratio in acetonitrile solution. The solid-state structures of (L1)2Fe(OTf)(ClO4) and (L3)2Fe(OTf)2 are reported, showing a low-spin octahedral iron center, with the ligands arranged in a meridional fashion. (1)H NMR analyses indicate that the solid-state structure and spin state is retained in solution. These analyses also show the presence of an amine-imine tautomeric equilibrium. (LX)2Fe(OTf)2 efficiently catalyze the oxidation of alkyl C-H bonds employing H2O2 as a terminal oxidant. Manipulation of the electronic properties of the imine ligand has only a minor impact on efficiency and selectivity of the oxidative process. A mechanistic study is presented, providing evidence that C-H oxidations are metal-based. Reactions occur with stereoretention at the hydroxylated carbon and selectively at tertiary over secondary C-H bonds. Isotopic labeling analyses show that H2O2 is the dominant origin of the oxygen atoms inserted in the oxygenated product. Experimental evidence is provided that reactions involve initial oxidation of the complexes to the ferric state, and it is proposed that a ligand arm dissociates to enable hydrogen peroxide binding and activation. Selectivity patterns and isotopic labeling studies strongly suggest that activation of hydrogen peroxide occurs by heterolytic O-O cleavage, without the assistance of a cis-binding water or alkyl carboxylic acid. The sum of these observations provides sound evidence that controlled activation of H2O2 at (LX)2Fe(OTf)2 differs from that occurring in biomimetic iron catalysts described to date. PMID

  16. Synthesis and characterization of zirconium diboride precursor based on polycentric bridge bonds

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Zhengfang, E-mail: xiezhengfang@163.com; Deng, Xiaojun, E-mail: dengxiaoj1314@163.com; Suo, Xingwen, E-mail: suoxw@126.com; Zhou, Ting, E-mail: ztcs51@126.com; Gou, Yanzi, E-mail: y.gou2012@hotmail.com

    2015-06-01

    Zirconium diboride (ZrB{sub 2}) is one of the most important ultrahigh temperature ceramics (UHTCs). ZrB{sub 2} precursor was synthesized with bis(cyclopentadienyl)zirconium dihydride (Cp{sub 2}ZrH{sub 2}) and borane-dimethyl sulfide complex (BH{sub 3}·S(CH{sub 3}){sub 2}). The influences of molar ratio of reactants and reaction temperature on the solubility of the as-synthesized precursors were investigated. The molecular structure of the precursor, pyrolysis behavior, and the composition of the derived ceramics were investigated by X-ray photoelectron spectroscopy (XPS), Fourier Transformed Infrared Spectroscopy (FT IR), Raman Spectroscopy (RMS), {sup 1}H Nuclear Magnetic Resonance Spectroscopy ({sup 1}H NMR), {sup 11}B Nuclear Magnetic Resonance Spectroscopy ({sup 11}B NMR), Thermogravimetric-Mass Spectroscopy (TG-MS), X-ray Diffraction (XRD), and Scanning Electron Microscopy (SEM), respectively. The results showed that, the precursor was an oligomer based on Zr–H–B polycentric bridge bonds with molecular weight of 750 and formula as (Cp{sub 2}Zr(BH{sub 4}){sub 2}){sub 3}. The precursor would probably further polymerize under vacuum or at high temperature and lead to an insoluble polymer. The ceramic yield of the precursor at 1000 °C was around 66% under N{sub 2} atmosphere. After pyrolyzed at 1800 °C, the derived ceramics were composed of h-ZrB{sub 2}, ZrC, and free carbon with a formula as ZrB{sub 1.38}C{sub 2.18}. - Highlights: • ZrB{sub 2} precursor based on Zr–H–B polycentric bridge bonds was synthesized. • The ceramic yield of the precursor at 1000 °C was around 66% under N{sub 2} atmosphere. • After pyrolyzed at 1800 °C, the derived ceramics were composed of h-ZrB{sub 2}, ZrC and free carbon with a formula as ZrB{sub 1.38}C{sub 2.18}.

  17. 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.

  18. 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

  19. 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.

  20. Modeling of a hydraulic excavator based on bond graph method and its parameter estimation

    International Nuclear Information System (INIS)

    This paper focuses on two problems occurring in modeling a hydraulic excavator. The first problem arises in the modeling process. Because a hydraulic excavator has a very complex structure, the modeling process requires considerable time and is prone to errors. This problem is solved by conceptually modeling an excavator system using bond graph methods, the top-down and bottom-up methods, and the modeling software developed by the authors, and then, automatically deriving the nonlinear symbolic mathematical model from the conceptual model by using the modeling software. The other problem arises in obtaining parameters of the model. It is difficult to obtain the specification data for hydraulic components provided by manufacturers in general and to obtain the experimental data for estimating unique parameters. To solve this problem, an estimation method is devised for estimating parameters based on the experimental data that can be easily obtained. These methods enable easy and efficient modeling of an excavator system. In addition, the established model is verified through the comparison between the simulation and the experimental results. Also, this paper provides a good example of modeling of the large complex system

  1. 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.

  2. 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.

  3. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

    Science.gov (United States)

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-01

    In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

  4. Experimental bond behavior of FRP sheets glued on brick masonry

    OpenAIRE

    Oliveira, Daniel V.; Basílio, Ismael; Lourenço, Paulo B.

    2011-01-01

    This paper deals with the experimental characterization of the mechanical tensile and shear bond behavior of fiber reinforced polymer (FRP) sheets externally glued on masonry prisms, in terms of load capacity and stress distribution along the bonded length. The brick masonry adopted tries to replicate ancient brick masonry, by using handmade low strength solids bricks and low strength lime based mortar. Key parameters relative to the FRP-masonry interface response, particularly bo...

  5. 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.

  6. A computational approach for the annotation of hydrogen-bonded base interactions in crystallographic structures of the ribozymes

    Science.gov (United States)

    Hamdani, Hazrina Yusof; Artymiuk, Peter J.; Firdaus-Raih, Mohd

    2015-09-01

    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.

  7. 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.

  8. 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.

  9. 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

  10. An Ancient Relation between Units of Length and Volume Based on a Sphere

    OpenAIRE

    Zapassky, Elena; Gadot, Yuval; Finkelstein, Israel; Benenson, Itzhak

    2012-01-01

    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 v...

  11. 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. PMID:24246034

  12. 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.

  13. Deletion of Ogg1 DNA glycosylase results in telomere base damage and length alteration in yeast

    OpenAIRE

    LU, Jian; Liu, Yie

    2009-01-01

    Telomeres consist of short guanine-rich repeats. Guanine can be oxidized to 8-oxo-7,8-dihydroguanine (8-oxoG) and 2,6-diamino-4-hydroxy-5-formamidopyrimidine (FapyG). 8-oxoguanine DNA glycosylase (Ogg1) repairs these oxidative guanine lesions through the base excision repair (BER) pathway. Here we show that in Saccharomyces cerevisiae ablation of Ogg1p leads to an increase in oxidized guanine level in telomeric DNA. The ogg1 deletion (ogg1Δ) strain shows telomere lengthening that is dependent...

  14. ADAPTIVE CHANNEL EQUALIZATION FOR FBMC BASED ON VARIABLE LENGTH STEP SIZE AND MEAN-SQUARED ERROR

    Directory of Open Access Journals (Sweden)

    Mashhoor AlTarayrah

    2014-03-01

    Full Text Available Recently, increasing data transmission rates and the demand of more bandwidth at the same time have been a challenge. The trend now is to support high data rates in wireless communications. Multicarrier systems have overcome many challenges of high bandwidth efficiency and at the same time provided also high spectral efficiency. Filter bank multicarrier systems (FBMC provide some advantages more than the traditional orthogonal frequency division multiplexing (OFDM with cyclic prefix (CP. FBMC systems provide a much better spectral shaping of the subcarriers than orthogonal frequency division multiplexing (OFDM. Therefore, the most obvious difference between the two techniques is in frequency selectivity. In this paper, we will present a least-meansquare (LMS algorithm which is based on well-known cost functions, which is the mean-squared error (MSE adapted for FBMC system with offset QAM modulation (OQAM. This leads to a per-subchannel adaptive equalizer solution with low complexity. The proposed simulations have used practical channel information based on the International Telecommunications Union (ITU Standards. Moreover, we will discuss how the proposed algorithm will optimize and evaluate the convergence characteristic curves of LMS equalization algorithm per-subcarrier.

  15. 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.

  16. 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.

  17. Iron-phosphate-based chemically bonded phosphate ceramics for mixed waste stabilization

    International Nuclear Information System (INIS)

    In an effort to develop chemically bonded phosphate ceramics for mixed waste stabilization, a collaborative project to develop iron-phosphate based ceramics has been initiated between Argonne National Laboratory and the V. G. Khlopin Radium Institute in St. Petersburg, Russia. The starter powders are oxides of iron that are generated as inexpensive byproduct materials in the iron and steel industry. They contain iron oxides as a mixture of magnetite (Fe3O4) and haematite (Fe2O3). In this initial phase of this project, both of these compounds were investigated independently. Each was reacted with phosphoric acid solution to form iron phosphate ceramics. In the case of magnetite, the reaction was rapid. Adding ash as the waste component containing hazardous contaminants resulted in a dense and hard ceramic rich in glassy phase. On the other hand, the reaction of phosphoric acid solution with a mixture of haematite and ash waste contaminated with cesium and americium was too slow. Samples had to be molded under pressure. They were cured for 2-3 weeks and then hardened by heating at 350 degrees C for 3 h. The resulting ceramics in both cases were subjected to physical tests for measurement of density, open porosity, compression strength, phase analyses using X-ray diffraction and differential thermal analysis, and leaching tests using toxicity characteristic leaching procedure (TCLP) and ANS 16.1 with 7 days of leaching. Using the preliminary information obtained from these tests, we evaluated these materials for stabilization of Department of Energy's mixed waste streams

  18. Dispersive and mixing characteristics for turbulent porous media flows based on local length and time scale measurements

    Science.gov (United States)

    Liburdy, James; Patil, Vishal

    2012-11-01

    Porous media flows have a very wide range of applications, both in engineering applications and natural flows. Local mixing and dispersion is strongly influenced by the complex pore geometry. Understanding mixing properties requires knowledge of the range of scales present within the flow and how they vary with Reynolds number. Experiments have been conducted using time resolved two component PIV based on refractive index matching of the solid and liquid phases. The flow characteristics vary over a large range of Reynolds numbers, typically based on an average pore velocity and hydraulic diameter or bead size as the characteristic length. In this study we examine the effect of increased pore Reynolds number on the turbulence characteristics for Reynolds numbers from approximately 400 to 4000. In particular the integral and Kolmogorov length scales are estimated, along with the determination of the integral velocity and Eulerian time scales. These are then used to estimate the Lagrangian time scale. The asymptotic behavior associated with increasing pore Reynolds number is shown, and used to evaluate the scaling relationships. Results are also used to demonstrate the evaluation of the mechanical dispersion coefficient and that it compares well with results obtained using global methods such as solute breakthrough curves. Funding by NSF grant 0933857, Particulate and Multiphase Processing.

  19. Effect of bonding on the performance of a piezoactuator-based active control system

    Science.gov (United States)

    Baz, A.; Poh, S.

    1987-01-01

    The utilization of piezoelectric actuators in controlling the structural vibrations of flexible beams is studied. A Modified Independent Modal Space Control (MIMSC) method is devised to select the optimal location, control gains and excitation voltage of the piezoelectric actuators in a way that would minimize the amplitudes of vibrations of beams to which these actuators are bonded, as well as the input control energy necessary to suppress these vibrations. The presented method accounts for the effects that the piezoelectric actuators and the bonding layers have on changing the elastic and inertial properties of the flexible beams. Numerical examples are presented to illustrate the application of the MIMSC method and to demonstrate the effect of the physical and geometrical properties of the bonding layer on the dynamic performance of the actively controlled beams. The obtained results emphasize the importance of the devised method in designing more realistic active control systems for flexible beams, in particular, and large flexible structures in general.

  20. Microstructural evolution of nanostructured steel-based composite fabricated by accumulative roll bonding

    Energy Technology Data Exchange (ETDEWEB)

    Jamaati, Roohollah, E-mail: jamaati@nit.ac.ir [Department of Mechanical Engineering, Babol Noshirvani University of Technology, Babol (Iran, Islamic Republic of); Toroghinejad, Mohammad Reza [Department of Materials Engineering, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Amirkhanlou, Sajjad [Young Researchers and Elite Club, Najafabad Branch, Islamic Azad University, Najafabad (Iran, Islamic Republic of); Edris, Hossein [Department of Materials Engineering, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of)

    2015-07-15

    In the present study, the effect of four-layer accumulative roll bonding (ARB) process at room temperature on the microstructure and mechanical properties of steel-based composite was investigated. Microstructural observations were done by scanning transmission electron microscopy (STEM). Also, textural evolution during the ARB process was evaluated using X-ray diffraction. It was found that occurrence of discontinuously dynamic recrystallization (DDRX) in the interstitial free (IF) steel during cold plastic deformation is possible. The four-layer ARB process at room temperature in the presence of SiC microparticles provided the stored energy required for DDRX in the IF steel with high stacking fault energy (SFE). On the other hand, hindrance of initial grain boundaries to dislocation movement resulted in DDRX grains along initial grain boundaries in the IF steel matrix. Average grain size of the final sample was 73 nm but the microstructure was relatively inhomogeneous. The results also indicated that particle stimulated nucleation (PSN) promoted texture randomization in the steel-based composite. Dislocation density of the samples was determined from hardness measurement. The dislocation density increased continually until the dislocation density of the steel-based composite after fourth cycle was about 5.3 times (10.73×10{sup 9} cm{sup −2}) higher than that of the initial sample (2.02×10{sup 9} cm{sup −2}). Also, significant increase in dislocation density occurred after first cycle and in the final cycles the dislocation density value was saturated. After first cycle, a remarkable improvement was observed in the yield strength value, from 84 MPa to 682 MPa which is almost 8.1 times greater than that of the initial sample. After final cycle, the yield strength value increased to 1061 MPa. Finally, the contribution of individual mechanisms such as the grain refinement, dislocation, second phase, and precipitation in strengthening of the IF steel was

  1. 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

  2. Fabrication and Characterization of a Lead Zirconate Titanate Micro Energy Harvester Based on Eutectic Bonding

    Science.gov (United States)

    Li, Yi-Gui; Sun, Jian; Yang, Chun-Sheng; Liu, Jing-Quan; Sugiyama, Susumu; Tanaka, Katsuhiko

    2011-06-01

    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 632 mV 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.

  3. 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 <0.05). The Biodentine specimens had the highest push-out bond strength values (p < 0.05). MTA HP had significantly higher bond strength than White MTA (p < 0.05). MTA HP showed better push-out bond strength than its predecessor, White MTA; however, Biodentine had higher dislodgment resistance than both MTA formulations. PMID:27305515

  4. 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.

  5. 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

  6. 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.

  7. Lengths of the maxillary central incisor, the nasal bone, and the anterior cranial base in different skeletal malocclusions

    DEFF Research Database (Denmark)

    Arntsen, Torill; Kjær, Inger; Sonnesen, Liselotte

    2009-01-01

    with neutral occlusion and normal craniofacial morphology (n=39). Two-way ANOVA tests were used to evaluate differences in lengths between groups and gender. Results. Statistically shorter maxillary central incisor length was found in the open bite group (p

  8. Design of Lead(II) Metal-Organic Frameworks Based on Covalent and Tetrel Bonding.

    Science.gov (United States)

    Servati Gargari, Masoumeh; Stilinović, Vladimir; Bauzá, Antonio; Frontera, Antonio; McArdle, Patrick; Van Derveer, Donald; Ng, Seik Weng; Mahmoudi, Ghodrat

    2015-12-01

    Three solid materials, [Pb(HL)(SCN)2 ]⋅CH3 OH (1), [Pb(HL)(SCN)2 ] (2), and [Pb(L)(SCN)]n (3), were obtained from Pb(SCN)2 and an unsymmetrical bis-pyridyl hydrazone ligand that can act both as a bridging and as a chelating ligand. In all three the lead center is hemidirectionally coordinated and is thus sterically optimal for participation in tetrel bonding. In the crystal structures of all three compounds, the lead atoms participate in short contacts with thiocyanate sulfur or nitrogen atoms. These contacts are shorter than the sums of the van der Waals radii (3.04-3.47 Å for Pb⋅⋅⋅S and 3.54 Å for Pb⋅⋅⋅N) and interconnect the covalently bonded units (monomers, dimers, and 2D polymers) into supramolecular assemblies (chains and 3D structures). DFT calculations showed these contacts to be tetrel bonds of considerable energy (6.5-10.5 kcal mol(-1) for Pb⋅⋅⋅S and 16.5 kcal mol(-1) for Pb⋅⋅⋅N). A survey of structures in the CSD showed that similar contacts often appear in crystals of Pb(II) complexes with regular geometries, which leads to the conclusion that tetrel bonding plays a significant role in the supramolecular chemistry of Pb(II) . PMID:26489982

  9. Alternating deposition multilayer films of dendrimers/poly(4-vinylpyridine) based on hydrogen bonding

    Institute of Scientific and Technical Information of China (English)

    SUN Jing; WANG Liyan; GAO Jian; YU Xi; ZHANG Xi

    2005-01-01

    @@ Layer-by-layer (LbL) assembly technique has been an important method for constructing layered nanostructural materials[1-4]. Although the electrostatic interaction is the primary driving force for building LbL multilayers, our group[5] and other group[6] have reported early that hydrogen bonding interaction can be also used as the driving force.

  10. 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.

  11. 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.

  12. 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.

  13. Chemical bonding in copper-based transparent conducting oxides: CuMO(2) (M = In, Ga, Sc)

    OpenAIRE

    Scanlon, David; ALLEN, JEREMY; WATSON, GRAEME WILLIAM; GODINHO, KATHERINE GITANJALI

    2011-01-01

    PUBLISHED The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb interactions (GGA + U). The bonding and valence band compositions of these materials are investigated, and the origins of changes in the valence band features between group 3 and group 13 cations are discussed. Analysis of the effective masses at the valence an...

  14. Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development

    OpenAIRE

    Lu, Zhenyu; Zhou, Nengjie; Wu, Qin; Zhang, Yingkai

    2011-01-01

    One well-known shortcoming of widely-used biomolecular force fields is the description of the directional dependence of hydrogen bonding (HB). Here we aim to better understand the origin of this difficulty and thus provide some guidance for further force field development. Our theoretical approaches center on a novel density-based energy decomposition analysis (DEDA) method [J. Chem. Phys., 131, 164112 (2009)], in which the frozen density energy is variationally determined through constrained...

  15. A 90 GHz Amplifier Assembled Using a Bump-Bonded InP-Based HEMT

    Science.gov (United States)

    Pinsukanjana, Paul R.; Samoska, Lorene A.; Gaier, Todd C.; Smith, R. Peter; Ksendzov, Alexander; Fitzsimmons, Michael J.; Martin, Suzanne C.

    1998-01-01

    We report on the performance of a novel W-band amplifier fabricated utilizing very compact bump bonds. We bump-bonded a high-speed, low-noise InP high electron mobility transistor (HEMT) onto a separately fabricated passive circuit having a GaAs substrate. The compact bumps and small chip size were used for efficient coupling and maximum circuit design flexibility. This new quasi-monolithic millimeter-wave integrated circuit (Q-MMIC) amplifier exhibits a peak gain of 5.8 dB at approx. 90 GHz and a 3 dB bandwidth of greater than 25%. To our knowledge, this is the highest frequency amplifier assembled using bump-bonded technology. Our bump-bonding technique is a useful alternative to the high cost of monolithic millimeter-wave integrated circuits (MMIC's). Effects of the bumps on the circuit appear to be minimal. We used the simple matching circuit for demonstrating the technology - future circuits would have all of the elements (resistors, via holes, bias lines, etc.) included 'in conventional MMIC's. Our design in different from other investigators' efforts in that the bumps are only 8 microns thick by 15 microns wide. The bump sizes were sufficiently small that the devices, originally designed for W-band hybrid circuits, could be bonded without alteration. Figure 3 shows the measured and simulated magnitude of S-parameters from 85-120 GHz, of the InP HEMT bump-bonded to the low noise amplifier (LNA) passive. The maximum gain is 5.8 dB at approx. 90 GHz, and gain extends to 117 GHz. Measurement of a single device (without matching networks) shows approx. 1 dB of gain at 90 GHz. The measured gain of the amplifier agrees well with the design in the center of the measurement band, and the agreement falls off at the band edges. Since no accommodation for the bump-bonding parasitics was made in the design, the result implies that the parasitic elements associated with the bonding itself do not dominate the performance of the LNA circuit. It should be noted that this

  16. 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…

  17. Supersymmetric Valence Bond Solid States

    OpenAIRE

    Arovas, Daniel P.; Hasebe, Kazuki; Qi, Xiao-Liang; Zhang, Shou-Cheng

    2009-01-01

    In this work we investigate the supersymmetric version of the valence bond solid (SVBS) state. In one dimension, the SVBS states continuously interpolate between the valence bond states for integer and half-integer spin chains, and they generally describe superconducting valence bond liquid states. Spin and superconducting correlation functions can be computed exactly for these states, and their correlation lengths are equal at the supersymmetric point. In higher dimensions, the wave function...

  18. Evaluation of shear bond strength of metal bracket to enamel after application of primers over bracket base-an in vitro study

    OpenAIRE

    Firuzbakht MM; Hedayati Z

    2011-01-01

    "nBackground and Aims: The aim of this study was to evaluate the effect of application of two types of primers over bracket bases on the shear bond strength (SBS) and mode of bond failure."nMaterials and Methods: In this study, 75 human premolar teeth were divided into three equal groups. In group 1 (control), after surface preparation of enamel by conventional method (acid etching+primer) brackets were bonded with Transbond XT composite. In group 2 (TX), brackets were bond...

  19. 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.

  20. Wind-driven generator modeling based on Bond Graph%基于Bond Graph的风力发电机建模

    Institute of Scientific and Technical Information of China (English)

    周卫; 张尧; 夏成军; 丁欣; 罗宗杰

    2010-01-01

    简单介绍了Bond Graph的状态变量、标准元件和建模方法等基本概念.基于Bond Graph能深入描述系统内部变化过程,对复杂系统物理模型研究更具优势,将其引入电力系统,在笼型三相异步风力发电机数学模型的基础上,提出基于Bond Graph理论的风力发电机建模与仿真,重点研究分析了发电机abc-αβ0坐标变换的Bond Graph模型,以及描述发电机定子和转子之间电磁联系的惯性场、电量与机械量转换关系以及描述发电机机械转矩的Bond Graph模型,在此基础上得出完整的风力发电机模型,并利用20-Sim软件进行了仿真,仿真结果验证了该模型的正确性.

  1. 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

    an unbiased counting frame on paraffin sections stained immunohistochemically for protein gene product 9.5; 4) electron microscopic estimation of the mean number of axon profiles contained in one nerve fiber profile; 5) estimation of the degree of tissue shrinkage of specimens in paraffin; and 6) calculation......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...... reference volume, illustrated on the left ventricle of the mouse heart. The method is based on the following steps: 1) estimation of the reference volume; 2) randomization of location and orientation using appropriate sampling techniques; 3) counting of nerve fiber profiles hit by a defined test area within...

  2. 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...

  3. 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.

  4. 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.

  5. Dosimetric impact of an 192Ir brachytherapy source cable length modeled using a grid-based Boltzmann transport equation solver

    International Nuclear Information System (INIS)

    Purpose: To evaluate the dose distributions of an 192Ir source (model VS2000) in homogeneous water geometry calculated using a deterministic grid-based Boltzmann transport equation solver (GBBS) in the commercial treatment planning system (TPS) (BRACHYVISION-ACUROS v8.8). Methods: Using percent dose differences (%ΔD), the GBBS (BV-ACUROS) was compared to the (1) published TG-43 data, (2) MCNPX Monte Carlo (MC) simulations of the 192Ir source centered in a 15 cm radius water sphere, and (3) TG-43 output from the TPS using vendor supplied (BV-TG43-vendor) and user extended (BV-TG43-extended) 2D anisotropy functions F(r,θ). BV-ACUROS assumes 1 mm of NiTi cable, while the TPS TG-43 algorithm uses data based on a 15 cm cable. MC models of various cable lengths were simulated. Results: The MC simulations resulted in >20% dose deviations along the cable for 1, 2, and 3 mm cable lengths relative to 15 cm. BV-ACUROS comparisons with BV-TG43-vendor and BV-TG43-extended yielded magnitude of differences, consistent with those seen in MC simulations. However, differences >20% extended further (θ≤10 deg.) when using the vendor supplied anisotropy function Fven(r,θ). These differences were also seen in comparisons of F(r,θ) derived from the TPS output. Conclusions: The results suggest that %ΔD near the cable region is larger than previously estimated. The spatial distribution of the dose deviation is highly dependent on the reference TG-43 data used to compare to GBBS. The differences observed, while important to realize, should not have an impact on clinical dosimetry in homogeneous water.

  6. 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

  7. Weak bond screening system

    Science.gov (United States)

    Chuang, S. Y.; Chang, F. H.; Bell, J. R.

    Consideration is given to the development of a weak bond screening system which is based on the utilization of a high power ultrasonic (HPU) technique. The instrumentation of the prototype bond strength screening system is described, and the adhesively bonded specimens used in the system developmental effort are detailed. Test results obtained from these specimens are presented in terms of bond strength and level of high power ultrasound irradiation. The following observations were made: (1) for Al/Al specimens, 2.6 sec of HPU irradiation will screen weak bond conditions due to improper preparation of bonding surfaces; (2) for composite/composite specimens, 2.0 sec of HPU irradiation will disrupt weak bonds due to under-cured conditions; (3) for Al honeycomb core with composite skin structure, 3.5 sec of HPU irradiation will disrupt weak bonds due to bad adhesive or oils contamination of bonding surfaces; and (4) for Nomex honeycomb with Al skin structure, 1.3 sec of HPU irradiation will disrupt weak bonds due to bad adhesive.

  8. Method for Car in Dangerous Action Detection by Means of Wavelet Multi Resolution Analysis Based on Appropriate Support Length of Base Function

    Directory of Open Access Journals (Sweden)

    Kohei Arai

    2013-04-01

    Full Text Available Multi-Resolution Analysis: MRA based on the mother wavelet function with which support length differs from the image of the automobile rear under run is performed, and the run characteristic of a car is searched for. Speed, deflection, etc. are analyzed and the method of detecting vehicles with high accident danger is proposed. The experimental results show that vehicles in a dangerous action can be detected by the proposed method.

  9. 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.

  10. Optical fiber strain sensor based on sandwiched long-period fiber gratings with a surface bonding layer

    Science.gov (United States)

    Chiang, Chia-Chin; Li, Chien-Hsing

    2014-10-01

    An optical fiber strain sensor based on sandwiched long-period fiber gratings (OFSS-SLPFG) with a surface bonding layer is proposed. The proposed OFSS-SLPFG is an etched optical fiber that is sandwiched between two thick photoresists with a periodic structure. To prevent the glue effect in the surface bonding process, where glue flows into the SLPFG structure, reducing the coupling strength, a surface bonding layer (thickness: 16 μm) is used as the base layer on the bottom of the OFSS-SLPFG. The OFSS-SLPFG is, therefore, more effective for use as a strain sensor. When external strain loading is applied, the resonant dip loss of the OFSS-SLPFG is reflected linearly. A bending strain calibration experiment is demonstrated by the four-point bending test. The results show an average linearity (R2) of 0.980, with a sensitivity of 0.00788 dB/με. This phenomenon suggests that the OFSS-SLPFG can be utilized as a sensitive strain transducer.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. Bond strength of a calcium silicate-based sealer tested in bulk or with different main core materials

    OpenAIRE

    Nagas, Emre; Cehreli, Zafer; Mehmet Ozgur UYANIK; Veli DURMAZ

    2014-01-01

    The aim of this study was to evaluate the influence of a calcium silicate-based sealer (iRoot SP), with or without a core material, on bond strength to radicular dentin, in comparison with various contemporary root filling systems. Root canals of freshly extracted single-rooted teeth (n = 60) were instrumented using rotary instruments. The roots were randomly assigned to one of the following experimental groups: (1) a calcium silicate-based sealer without a core material (bulk-fill); (2) a ca...

  17. Evaluation of bond strength of silorane and methacrylate based restorative systems to dentin using different cavity models

    OpenAIRE

    Stephano Zerlottini Isaac; Ana Claudia Pietrobom Bergamin; Cecilia Pedroso Turssi; Flavia Lucisano Botelho do Amaral; Roberta Tarkany Basting; Fabiana Mantovani Gomes Franca

    2013-01-01

    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...

  18. Bonding stress-slip constitutive behavior between bars and grout concrete

    Institute of Scientific and Technical Information of China (English)

    ZHENG Yi; LIU Ming; ZHOU Jing-hai; WANG Bing

    2009-01-01

    To establish bonding stress--slip constitutive model between bars and grout concrete, 13 test specimens were employed to study the bonding behavior and the force transfer of bars adhered to grout concrete. The bonding stress development of bars adhered to grout concrete was analyzed. The local bonding stress--slip curve was obtained. Based on the test results, a new bonding stress--slip constitutive model between bars and grout concrete was proposed. The results show that the maximum bonding stress is not influenced by the bar bond length, but it is strengthened when the splitting strength of grout concrete is increased. The model matches the experimental results well, and the regressing coefficient equals 1.7.

  19. 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.

  20. Copeptin Is Associated with Kidney Length, Renal Function, and Prevalence of Simple Cysts in a Population-Based Study

    Science.gov (United States)

    Ponte, Belen; Pruijm, Menno; Ackermann, Daniel; Vuistiner, Philippe; Guessous, Idris; Ehret, Georg; Alwan, Heba; Youhanna, Sonia; Paccaud, Fred; Mohaupt, Markus; Péchère-Bertschi, Antoinette; Vogt, Bruno; Burnier, Michel; Martin, Pierre-Yves; Devuyst, Olivier

    2015-01-01

    Arginine vasopressin (AVP) has a key role in osmoregulation by facilitating water transport in the collecting duct. Recent evidence suggests that AVP may have additional effects on renal function and favor cyst growth in polycystic kidney disease. Whether AVP also affects kidney structure in the general population is unknown. We analyzed the association of copeptin, an established surrogate for AVP, with parameters of renal function and morphology in a multicentric population-based cohort. Participants from families of European ancestry were randomly selected in three Swiss cities. We used linear multilevel regression analysis to explore the association of copeptin with renal function parameters as well as kidney length and the presence of simple renal cysts assessed by ultrasound examination. Copeptin levels were log-transformed. The 529 women and 481 men had median copeptin levels of 3.0 and 5.2 pmol/L, respectively (P<0.001). In multivariable analyses, the copeptin level was associated inversely with eGFR (β=−2.1; 95% confidence interval [95% CI], −3.3 to −0.8; P=0.002) and kidney length (β=−1.2; 95% CI, −1.9 to −0.4; P=0.003) but positively with 24-hour urinary albumin excretion (β=0.11; 95% CI, 0.01 to 0.20; P=0.03) and urine osmolality (β=0.08; 95% CI, 0.05 to 0.10; P<0.001). A positive association was found between the copeptin level and the presence of renal cysts (odds ratio, 1.6; 95% CI, 1.1 to 2.4; P=0.02). These results suggest that AVP has a pleiotropic role in renal function and may favor the development of simple renal cysts. PMID:25270071

  1. A Knowledge-Based Step Length Estimation Method Based on Fuzzy Logic and Multi-Sensor Fusion Algorithms for a Pedestrian Dead Reckoning System

    Directory of Open Access Journals (Sweden)

    Ying-Chih Lai

    2016-05-01

    Full Text Available The demand for pedestrian navigation has increased along with the rapid progress in mobile and wearable devices. This study develops an accurate and usable Step Length Estimation (SLE method for a Pedestrian Dead Reckoning (PDR system with features including a wide range of step lengths, a self-contained system, and real-time computing, based on the multi-sensor fusion and Fuzzy Logic (FL algorithms. The wide-range SLE developed in this study was achieved by using a knowledge-based method to model the walking patterns of the user. The input variables of the FL are step strength and frequency, and the output is the estimated step length. Moreover, a waist-mounted sensor module has been developed using low-cost inertial sensors. Since low-cost sensors suffer from various errors, a calibration procedure has been utilized to improve accuracy. The proposed PDR scheme in this study demonstrates its ability to be implemented on waist-mounted devices in real time and is suitable for the indoor and outdoor environments considered in this study without the need for map information or any pre-installed infrastructure. The experiment results show that the maximum distance error was within 1.2% of 116.51 m in an indoor environment and was 1.78% of 385.2 m in an outdoor environment.

  2. 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.

  3. Design and fabrication of high performance wafer-level vacuum packaging based on glass–silicon–glass bonding techniques

    International Nuclear Information System (INIS)

    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. (paper)

  4. Emergence of superconductivity, valence bond order and Mott insulators in Pd[(dmit)2] based organic salts

    Science.gov (United States)

    Kee, Hae-Young

    2014-03-01

    The EtMe3P and EtMe3Sb nearly triangular organic salts are distinguished from most other Pd[(dmit)2] based salts, as they display valence bond and no long range order, respectively. Under pressure, a superconducting phase is revealed in EtMe3P near the boundary of valence bond order. We use slave-rotor theory with an enlarged unit cell to study competition between uniform and broken translational symmetry states, offering a theoretical framework capturing the superconducting, valence bond order, spin liquid, and metallic phases on an isotropic triangular lattice. Our finite temperature phase diagram manifests a remarkable resemblance to the phase diagram of the EtMe3P salt, where the re-entrant transitions of the type insulator-metal-insulator can be explained by an entropy difference between metal and the U(1) spin liquid. We find that the superconducting pairing symmetry is d +/- id , and predict different temperature dependences of the specific heat between the spin liquid and metal. Canadian Institute for Advanced Research, NSERC of Canada.

  5. 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.

  6. BASE-INDUCED RELEASE OF MOLECULES FROM HYDROGEN BONDING DIRECTED LAYER-BY-LAYER FILM

    Institute of Scientific and Technical Information of China (English)

    Yu Fu; Huan Chen; Shi-long Bai; Feng-wei Huo; Zhi-qiang Wang; Xi Zhang

    2003-01-01

    On the basis of hydrogen bonding directed layer-by-layer (LbL) assembly we have fabricated two multilayer systems, poly(acrylic acid) bearing spironaphthoxazine (PAA-SO)/poly(4-vinylpyridine) and carboxyl-terminated polyether dendrimer (dendrimer-COOH)/poly(4-vinylpyridine). UV-Vis spectroscopy indicates that either PAA-SO or dendrimer COOH can be released from the corresponding multilayer assemblies upon immerssion in a basic aqueous solution.Furthermore, the rate of molecule release can be controlled either by changing the pH value or by adjusting the layer structure.

  7. 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.

  8. From hydrogen bonding to metal coordination and back: Porphyrin-based networks on Ag(111).

    Science.gov (United States)

    Studener, F; Müller, K; Marets, N; Bulach, V; Hosseini, M W; Stöhr, M

    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. PMID:25770515

  9. 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.

  10. 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.

  11. 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.

  12. Qualitative Fault Diagnosis Method Based on Bond Graph Model%基于Bond Graph模型的定性故障诊断方法

    Institute of Scientific and Technical Information of China (English)

    张健; 温泽源

    2014-01-01

    研究一种基于键合图(Bond Graph)模型的定性故障诊断方法.根据Bond Graph模型元件中有关参数和变量的特定因果关系,推导出当某观测参量发生变化时,系统内所有可能产生故障的部位,并在此基础上预测每个故障的将来状态,通过与系统实际观测特征比较,在可能产生故障的集合中准确定位故障源.通过实例仿真验证,该方法是便捷有效的.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. Pricing convertible bonds based on a multi-stage compound-option model

    Science.gov (United States)

    Gong, Pu; He, Zhiwei; Zhu, Song-Ping

    2006-07-01

    In this paper, we introduce the concept of multi-stage compound options to the valuation of convertible bonds (CBs). Rather than evaluating a nested high-dimensional integral that has arisen from the valuation of multi-stage compound options, we found that adopting the finite difference method (FDM) to solve the Black-Scholes equation for each stage actually resulted in a better numerical efficiency. By comparing our results with those obtained by solving the Black-Scholes equation directly, we can show that the new approach does provide an approximation approach for the valuation of CBs and demonstrate that it offers a great potential for a further extension to CBs with more complex structures such as those with call and/or put provisions.

  20. Particle Based Alloying by Accumulative Roll Bonding in the System Al-Cu

    Directory of Open Access Journals (Sweden)

    Mathias Göken

    2011-11-01

    Full Text Available The formation of alloys by particle reinforcement during accumulative roll bonding (ARB, and subsequent annealing, is introduced on the basis of the binary alloy system Al-Cu, where strength and electrical conductivity are examined in different microstructural states. An ultimate tensile strength (UTS of 430 MPa for Al with 1.4 vol.% Cu was reached after three ARB cycles, which almost equals UTS of the commercially available Al-Cu alloy AA2017A with a similar copper content. Regarding electrical conductivity, the UFG structure had no significant influence. Alloying of aluminum with copper leads to a linear decrease in conductivity of 0.78 µΩ∙cm/at.% following the Nordheim rule. On the copper-rich side, alloying with aluminum leads to a slight strengthening, but drastically reduces conductivity. A linear decrease of electrical conductivity of 1.19 µΩ∙cm/at.% was obtained.

  1. Self-bonded composite films based on cellulose nanofibers and chitin nanocrystals as antifungal materials.

    Science.gov (United States)

    Robles, Eduardo; Salaberria, Asier M; Herrera, Rene; Fernandes, Susana C M; Labidi, Jalel

    2016-06-25

    Cellulose nanofibers and chitin nanocrystals, two main components of agricultural and aquacultural by-products, were obtained from blue agave and yellow squat lobster industrial residues. Cellulose nanofibers were obtained using high pressure homogenization, while chitin nanocrystals were obtained by hydrolysis in acid medium. Cellulose nanofibers and chitin nanocrystals were characterized by X-ray diffraction, Atomic Force Microscopy and Infrared spectroscopy. Self-bonded composite films with different composition were fabricated by hot pressing and their properties were evaluated. Antifungal activity of chitin nanocrystals was studied using a Cellometer(®) cell count device, mechanical properties at tension were measured with a universal testing machine, water vapor permeability was evaluated with a thermohygrometer and surface tension with sessile drop contact angle method. The addition of chitin nanocrystals reduced slightly the mechanical properties of the composite. Presence of chitin nanocrystals influenced the growth of Aspergillus sp fungus in the surface of the composites as expected. PMID:27083791

  2. Sodium-ion electrolytes based on ionic liquids: a role of cation-anion hydrogen bonding.

    Science.gov (United States)

    Chaban, Vitaly V; Andreeva, Nadezhda A

    2016-08-01

    Recent success of the sodium-ion batteries fosters an academic interest for their investigation. Room-temperature ionic liquids (RTILs) constitute universal solvents providing non-volatility and non-flammability to electrolytes. In the present work, we consider four families of RTILs as prospective solvents for NaBF4 and NaNO3 with an inorganic salt concentration of 25 and 50 mol%. We propose a methodology to rate RTILs according to their solvation capability using parameters of the computed radial distribution functions. Hydrogen bonds between the cations and the anions of RTILs were found to indirectly favor sodium solvation, irrespective of the particular RTIL and its concentration. The best performance was recorded in the case of cholinium nitrate. The reported observations and correlations of ionic structures and properties offer important assistance to an emerging field of sodium-ion batteries. Graphical Abstract Sodium-ion electrolytes. PMID:27381471

  3. 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.

  4. 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.

  5. Diagnosis of Aspergillus fumigatus endophthalmitis from formalin fixed paraffin-embedded tissue by polymerase chain reaction-based restriction fragment length polymorphism

    OpenAIRE

    Biwas Jyotirmay; Bagyalakshmi R; Therese Lily

    2008-01-01

    New molecular biological technique of Polymerase Chain Reaction (PCR) based Restriction Fragment Length Polymorphism (RFLP) can identify the species from paraffin-embedded tissue section. We demonstrated Aspergillus fumigatus fungus by PCR-based RFLP technique from paraffin section of an eyeball of an eight- month-old child removed for endogenous endophthalmitis.

  6. Length-scale dependent mechanical properties of Al-Cu eutectic alloy: Molecular dynamics based model and its experimental verification

    Energy Technology Data Exchange (ETDEWEB)

    Tiwary, C. S., E-mail: cst.iisc@gmail.com; Chattopadhyay, K. [Department of Materials Engineering, Indian Institute of Science, Bangalore 560012 (India); Chakraborty, S.; Mahapatra, D. R. [Department of Aerospace Engineering, Indian Institute of Science, Bangalore 560012 (India)

    2014-05-28

    This paper attempts to gain an understanding of the effect of lamellar length scale on the mechanical properties of two-phase metal-intermetallic eutectic structure. We first develop a molecular dynamics model for the in-situ grown eutectic interface followed by a model of deformation of Al-Al{sub 2}Cu lamellar eutectic. Leveraging the insights obtained from the simulation on the behaviour of dislocations at different length scales of the eutectic, we present and explain the experimental results on Al-Al{sub 2}Cu eutectic with various different lamellar spacing. The physics behind the mechanism is further quantified with help of atomic level energy model for different length scale as well as different strain. An atomic level energy partitioning of the lamellae and the interface regions reveals that the energy of the lamellae core are accumulated more due to dislocations irrespective of the length-scale. Whereas the energy of the interface is accumulated more due to dislocations when the length-scale is smaller, but the trend is reversed when the length-scale is large beyond a critical size of about 80 nm.

  7. Length-scale dependent mechanical properties of Al-Cu eutectic alloy: Molecular dynamics based model and its experimental verification

    International Nuclear Information System (INIS)

    This paper attempts to gain an understanding of the effect of lamellar length scale on the mechanical properties of two-phase metal-intermetallic eutectic structure. We first develop a molecular dynamics model for the in-situ grown eutectic interface followed by a model of deformation of Al-Al2Cu lamellar eutectic. Leveraging the insights obtained from the simulation on the behaviour of dislocations at different length scales of the eutectic, we present and explain the experimental results on Al-Al2Cu eutectic with various different lamellar spacing. The physics behind the mechanism is further quantified with help of atomic level energy model for different length scale as well as different strain. An atomic level energy partitioning of the lamellae and the interface regions reveals that the energy of the lamellae core are accumulated more due to dislocations irrespective of the length-scale. Whereas the energy of the interface is accumulated more due to dislocations when the length-scale is smaller, but the trend is reversed when the length-scale is large beyond a critical size of about 80 nm.

  8. NEW SPECTROPHOTOMETRIC METHODS DEVELOPMENT FOR THE DETERMINATION OF OSELTAMIVIR PHOSPHATE IN CAPSULES BASED ON THE OXIDATION REACTIONS OF THE OLEFENIC DOUBLE BOND

    OpenAIRE

    B. KALYANA RAMU, M. SYAM BAB U. VIPLAVA PRASAD

    2013-01-01

    Simple, sensitive and selective spectrophotometric methods (M1 and M2) for the assay of oseltamivir phosphate (OP) through the olefenic double bond are proposed. Method M1 is based on the reaction of potassium permanganate to the olefenic double bond in OP and estimating the unreacted permanganate with fast green FCF (FGFCF). Method M2 involves the treatment of the olefenic double bond in OP with a Lemieux reagent (mixture of KMnO4 and NaIO4) and estimating the aldehyde formed with 3-methyl-2...

  9. Non-covalent bonded 2D-3D supramolecular architectures based on 4-dimethylaminopyridine and organic acids

    Science.gov (United States)

    Zhang, Huan; Jin, Shouwen; Wen, Xianhong; Liu, Bin; Fang, Yang; Zhang, Yani; Wang, Daqi

    2015-07-01

    Studies concentrating on non-covalent weak interactions between the organic base of 4-dimethylaminopyridine, and acidic derivatives have led to an increased understanding of the role 4-dimethylaminopyridine has in binding with the organic acid derivatives. Here anhydrous and hydrous multicomponent organic acid-base adducts of 4-dimethylaminopyridine have been prepared with organic acids such as 1,3-benzodioxole-5-carboxylic acid, p-aminobenzoic acid, 2,4-dihydroxybenzoic acid, 3,5-dihydroxybenzoic acid, 5-chlorosalicylic acid, 5-bromosalicylic acid, 5-nitrosalicylic acid, and 5-sulfosalicylic acid. The 4-dimethylaminopyridine is only monoprotonated. All compounds are organic salts with the 1:1 ratio of the cation and the anion. For the 5-sulfosalicylic acid only one H is ionized to exhibit the valence number of -1. The eight crystalline complexes were characterized by X-ray diffraction analysis, IR, mp, and elemental analysis. These structures adopted the hetero supramolecular synthons. Analysis of the crystal packing of 1-8 suggests that there are Nsbnd H⋯O, Osbnd H⋯O, and Osbnd H⋯S hydrogen bonds (charge assisted or neutral) between the organic acid and the 4-dimethylaminopyridine moieties in the studied compounds. Except the classical hydrogen bonding interactions, the secondary propagating interactions also play important roles in structure extension. For the synergistic effect of the various non-covalent interactions, the complexes displayed 2D-3D framework structures.

  10. 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.

  11. 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.

  12. 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.

  13. Comparative evaluation of tensile bond strength of denture base resins to surface pretreated cobalt chromium base metal alloys--an in vitro study.

    OpenAIRE

    Aazad A; Shetty P; Bhat S; Joseph M

    2001-01-01

    This study was undertaken to evaluate the tensile bond strength of acrylic resins to surface pretreated Cobalt-chromium base metal alloy. A total of 60 tensile bar specimens were prepared. One half of the bar was cast in cobalt-chromium alloy and the other half made of denture base resins attached to the alloy following surface pretreatment. Two denture base resins and five surface pre-treatments were used which included sandblasting, acid etching, use of metal adhesive primers and the combin...

  14. [Comparative analysis of three length based methods for estimating growth of the tilapia Oreochromis aureus (Perciformes: Cichlidae) in a tropical lake of Mexico].

    Science.gov (United States)

    Arellano-Torres, Andrés; Hernández Montaño, Daniel; Meléndez Galicia, Carlos

    2013-09-01

    A comparative analysis of three length based methods for estimating growth of the tilapia Oreochromis aureus (Perciformes: Cichlidae) in a tropical lake of Mexico. Several methods are now available to estimate fish individual growth based upon the distribution of body lengths in a population. Comparative analyses of length-based methods have been undertaken mainly for marine species; nevertheless, limited information is available for inland species. Tilapia is one of the most important freshwater fisheries and its growth parameters have been estimated by several authors, usually using one length-based method. Thus, the main objectives of this study were: a) to estimate growth parameters of O. aureus from Chapala lake, Mexico, using three length-based methods ELEFAN, PROJMAT and SLCA; b) to quantify the effect of input data variations in growth parameters estimates by the jackknife technique; and c) to compare the new estimates with those previously reported, through the standard growth index phi. We collected and analyzed a total of 1,973 specimens from commercial landings from January to December 2010. The three length-base methods used in the present study resulted in parameter estimates within the range of those reported in other studies. Results derived from jackknife analysis revealed lowest values in the error percentage and coefficient of variation for L infinity when applying ELEFAN, while PROJMAT showed lowest values in the precision estimators for K, which was very similar to ELEFAN. Estimates of the comparative growth index phi were also very similar to those reported for the same species when studied in different reservoirs. Considering our results, we suggest the use of ELEFAN rather than SLCA due to its accuracy to estimate growth parameters for O. aureus. PMID:24044136

  15. Particle filter based hybrid prognostics for health monitoring of uncertain systems in bond graph framework

    Science.gov (United States)

    Jha, Mayank Shekhar; Dauphin-Tanguy, G.; Ould-Bouamama, B.

    2016-06-01

    The paper's main objective is to address the problem of health monitoring of system parameters in Bond Graph (BG) modeling framework, by exploiting its structural and causal properties. The system in feedback control loop is considered uncertain globally. Parametric uncertainty is modeled in interval form. The system parameter is undergoing degradation (prognostic candidate) and its degradation model is assumed to be known a priori. The detection of degradation commencement is done in a passive manner which involves interval valued robust adaptive thresholds over the nominal part of the uncertain BG-derived interval valued analytical redundancy relations (I-ARRs). The latter forms an efficient diagnostic module. The prognostics problem is cast as joint state-parameter estimation problem, a hybrid prognostic approach, wherein the fault model is constructed by considering the statistical degradation model of the system parameter (prognostic candidate). The observation equation is constructed from nominal part of the I-ARR. Using particle filter (PF) algorithms; the estimation of state of health (state of prognostic candidate) and associated hidden time-varying degradation progression parameters is achieved in probabilistic terms. A simplified variance adaptation scheme is proposed. Associated uncertainties which arise out of noisy measurements, parametric degradation process, environmental conditions etc. are effectively managed by PF. This allows the production of effective predictions of the remaining useful life of the prognostic candidate with suitable confidence bounds. The effectiveness of the novel methodology is demonstrated through simulations and experiments on a mechatronic system.

  16. 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.

  17. 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:

  18. 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.

  19. 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.

  20. A nanosensor for in vivo selenol imaging based on the formation of AuSe bonds.

    Science.gov (United States)

    Hu, Bo; Cheng, Ranran; Liu, Xiaojun; Pan, Xiaohong; Kong, Fanpeng; Gao, Wen; Xu, Kehua; Tang, Bo

    2016-06-01

    Selenol is a key metabolite of Na2SeO3 and plays an important role in many physiological and pathological processes. The real-time monitoring of selenol is of scientific interest for understanding the anti-cancer mechanism of Na2SeO3. Based on selenol's ability to specifically break AuS bonds and form more stable AuSe bonds on the surfaces of gold nanoparticles (AuNPs), we developed a novel near-infrared fluorescent nanosensor (Cy5.5-peptide-AuNPs) for detecting selenol. The nanosensor exhibited rapid response to selenol with high selectivity and sensitivity, and it was successfully used to image changes in the selenol level in HepG2 cells during Na2SeO3-induced apoptosis. Moreover, in vivo fluorescence imaging of selenol was obtained from H22 tumor-bearing mice injected with both the nanosensor and sodium selenite. The results showed that the tumor cell apoptosis induced by Na2SeO3 is correlated with high-level of selenol under hypoxic conditions. We believe that this nanosensor could serve as a powerful tool for monitoring selenol and exploring the physiological function of selenol in a variety of physiological and pathological contexts and that the probe-designed strategy will provide a new platform for research on relevant selenium chemistry. PMID:27043769

  1. 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 Biodentine specimens had the highest push-out bond strength values (p Biodentine had higher dislodgment resistance than both MTA formulations.

  2. 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. PMID:26171443

  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. 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....

  5. 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.

  6. 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

  7. 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.

  8. 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

  9. A Component-Based Study of the Effect of Diameter on Bond and Anchorage Characteristics of Blind-Bolted Connections.

    Directory of Open Access Journals (Sweden)

    Muhammad Nasir Amin

    Full Text Available Structural hollow sections are gaining worldwide importance due to their structural and architectural advantages over open steel sections. The only obstacle to their use is their connection with other structural members. To overcome the obstacle of tightening the bolt from one side has given birth to the concept of blind bolts. Blind bolts, being the practical solution to the connection hindrance for the use of hollow and concrete filled hollow sections play a vital role. Flowdrill, the Huck High Strength Blind Bolt and the Lindapter Hollobolt are the well-known commercially available blind bolts. Although the development of blind bolts has largely resolved this issue, the use of structural hollow sections remains limited to shear resistance. Therefore, a new modified version of the blind bolt, known as the "Extended Hollo-Bolt" (EHB due to its enhanced capacity for bonding with concrete, can overcome the issue of low moment resistance capacity associated with blind-bolted connections. The load transfer mechanism of this recently developed blind bolt remains unclear, however. This study uses a parametric approach to characterising the EHB, using diameter as the variable parameter. Stiffness and load-carrying capacity were evaluated at two different bolt sizes. To investigate the load transfer mechanism, a component-based study of the bond and anchorage characteristics was performed by breaking down the EHB into its components. The results of the study provide insight into the load transfer mechanism of the blind bolt in question. The proposed component-based model was validated by a spring model, through which the stiffness of the EHB was compared to that of its components combined. The combined stiffness of the components was found to be roughly equivalent to that of the EHB as a whole, validating the use of this component-based approach.

  10. 摆动导杆机构键合图建模新方法%A Bond Graph Modeling Method of Swing guide-bar Mechanism based on the Bond Graph Method

    Institute of Scientific and Technical Information of China (English)

    何雅槐; 唐进元; 陈海锋

    2011-01-01

    The bond graph modeling of swing guide - bar mechanism is researched. An integrated modeling method based on the combination of virtual work principle and bond graph is put forward. Firstly, the centroid movement rule of each bar and the bond graph model of the turning or moving pair are researched by the principle of virtual work and the geometry relation between each bar. Then the bond graph modeling of the system is established by making up the bond graph models of each bar. The correctness of this method is verified by simulation calculation. As a consequence, modeling process is simplified using this method, and the difficulty on bond graph modeling for complex planer linkage is released. Thus a considerable referential value has to be notified for bond graph modeling in the area of mechanism.%研究摆动导杆机构的键合图建模问题,提出一种虚位移原理与健合图相结合的摆动导杆机构建模新方法.该方法根据杆件的几何关系,确定单个杆件质心的运动规律与旋转副或滑动副的关系,运用多通口转换器建立包含旋转副或滑动副的杆件健合图模型,以杆件的旋转副或滑动副为链接点将各个杆件的健合图模型进行拼装,得到摆动导杆机构键合图模型,仿真计算验证了方法的正确性.该方法简化了现有的键合图建模过程,为复杂平面连杆机构键合图建模提供一种新方法.

  11. 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.

  12. The Comparative Studies of Binding Activity of Curcumin and Didemethylated Curcumin with Selenite: Hydrogen Bonding vs Acid-Base Interactions

    Science.gov (United States)

    Liao, Jiahn-Haur; Wu, Tzu-Hua; Chen, Ming-Yi; Chen, Wei-Ting; Lu, Shou-Yun; Wang, Yi-Hsuan; Wang, Shao-Pin; Hsu, Yen-Min; Huang, Yi-Shiang; Huang, Zih-You; Lin, Yu-Ching; Chang, Ching-Ming; Huang, Fu-Yung; Wu, Shih-Hsiung

    2015-01-01

    In this report, the in vitro relative capabilities of curcumin (CCM) and didemethylated curcumin (DCCM) in preventing the selenite-induced crystallin aggregation were investigated by turbidity tests and isothermal titration calorimetry (ITC). DCCM showed better activity than CCM. The conformers of CCM/SeO32− and DCCM/SeO32− complexes were optimized by molecular orbital calculations. Results reveal that the selenite anion surrounded by CCM through the H-bonding between CCM and selenite, which is also observed via IR and NMR studied. For DCCM, the primary driving force is the formation of an acid-base adduct with selenite showing that the phenolic OH group of DCCM was responsible for forming major conformer of DCCM. The formation mechanisms of selenite complexes with CCM or DCCM explain why DCCM has greater activity than CCM in extenuating the toxicity of selenite as to prevent selenite-induced lens protein aggregation. PMID:26635113

  13. The Comparative Studies of Binding Activity of Curcumin and Didemethylated Curcumin with Selenite: Hydrogen Bonding vs Acid-Base Interactions

    Science.gov (United States)

    Liao, Jiahn-Haur; Wu, Tzu-Hua; Chen, Ming-Yi; Chen, Wei-Ting; Lu, Shou-Yun; Wang, Yi-Hsuan; Wang, Shao-Pin; Hsu, Yen-Min; Huang, Yi-Shiang; Huang, Zih-You; Lin, Yu-Ching; Chang, Ching-Ming; Huang, Fu-Yung; Wu, Shih-Hsiung

    2015-12-01

    In this report, the in vitro relative capabilities of curcumin (CCM) and didemethylated curcumin (DCCM) in preventing the selenite-induced crystallin aggregation were investigated by turbidity tests and isothermal titration calorimetry (ITC). DCCM showed better activity than CCM. The conformers of CCM/SeO32- and DCCM/SeO32- complexes were optimized by molecular orbital calculations. Results reveal that the selenite anion surrounded by CCM through the H-bonding between CCM and selenite, which is also observed via IR and NMR studied. For DCCM, the primary driving force is the formation of an acid-base adduct with selenite showing that the phenolic OH group of DCCM was responsible for forming major conformer of DCCM. The formation mechanisms of selenite complexes with CCM or DCCM explain why DCCM has greater activity than CCM in extenuating the toxicity of selenite as to prevent selenite-induced lens protein aggregation.

  14. 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.

  15. 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.

  16. Two-valued breakup length of a water jet issuing from a finite-length nozzle under normal gravity.

    Science.gov (United States)

    Umemura, Akira; Kawanabe, Sho; Suzuki, Sousuke; Osaka, Jun

    2011-09-01

    Laboratory experiments are conducted in which water is issued vertically downward from a finite-length nozzle at a constant speed using a piston. The results of these experiments indicate that the breakup length of the liquid jet is two-valued at Weber numbers greater than unity but less than a certain value, which depends on the nozzle length-to-radius ratio and the Bond number. In addition to a long breakup length, which is consistent with the conventional observation, another shorter breakup length is realized at the same jet issue speed. Each experimental run for a specific jet issue speed begins from the start of liquid issue so that each run is independent of the other runs. Transition between the two breakup lengths seldom occurs in each run. Which of the two breakup lengths occurs is determined at the start of liquid issue, when the capillary wave produced by the liquid jet tip contraction easily reaches the nozzle exit. Unlike the conventional belief, which is based on the Plateau-Rayleigh instability theory, this experimental evidence demonstrates that liquid jet disintegration occurs in a deterministic manner. The previously proposed self-destabilizing mechanism of a liquid jet in microgravity, in which the origin of the unstable wave responsible for the breakups is attributed to the formation of an upstream propagating capillary wave at every breakup, is extended to explore the physics underlying the observed liquid jet disintegration behaviors. PMID:22060494

  17. 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

  18. A High-Precision Calculation of Bond Length and Spectroscopic Constants of Hg2 Based on the Coupled-Cluster Theory with Spin—Orbit Coupling

    Science.gov (United States)

    Tu, Zhe-Yan; Wang, Wen-Liang

    2015-06-01

    Not Available Supported by the Start-Up Funds of Xi'an Polytechnic University under Grant No BS1211, and the Scientific Research Program Funded by Shaanxi Provincial Education Department under Grant No 2013JK0679.

  19. A computational study of bond-breaking process of Cu-Si bond during ion sputtering of a Cu/Si(1 1 1) surface, based on molecular orbital theory

    International Nuclear Information System (INIS)

    A theoretical approach based on molecular orbital theory has been provided. By applying this theory to a bond-breaking process, the ionization probability of Cu adsobates sputtered from a ''5x5''-Cu/Si(1 1 1) surface has been studied. Three important aspects have been confirmed: (1) importance of a long range electrostatic potential such as the image potential, (2) importance of the coulomb repulsive potential between the Cu 4s spin-up and spin-down electron, and finally (3) acceleration and deceleration effects depending on charge state, which is a result of the interplay of the molecular bonding interaction and the long range electrostatic interaction. The measurements of ionization probability will provide us more information of the adiabatic potential curves of the reactants from the surfaces

  20. Improve regression-based models for prediction of internal-bond strength of particleboard using Buckingham's pi-theorem

    Institute of Scientific and Technical Information of China (English)

    Akbar Rostampour Haftkhani; Mohammad Arabi

    2013-01-01

    Internal bond (IB) strength is one of the most important me-chanical properties that indicate particleboard quality. The aim of this study was to find a simple regression model that considers the most important parameters that can influence on IB strength. In this study, IB strength was predicted by three kinds of equations (linear, quadratic, and exponential) that were based on the percentage of adhesive (8%, 9.5%, and 11%), particle size (+5, -5 +8, -8 12, and -12 mesh), and density (0.65, 0.7, and 0.75 g/cm3). Our analysis of the results (using SHAZAM 9 software) showed that the exponential function best fitted the experi-mental data and predicted the IB strength with 18% error. In order de-crease the error percentage, the Buckingham Pi theorem was used to build regression models for predicting IB strength based on particle size, density, percentage of adhesive, face-screw withdrawal resistance (SWRf), and edge-screw withdrawal resistance (SWRe). From there, three dimensionless groups were created by Buckingham’s Pi theorem and IB strength was predicted based on multiple regression models. The results showed these models can predict IB strength with 10.68% and 18.17%error, based on face-screw withdrawal resistance and edge-screw withdrawal resistance, respectively.

  1. 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

  2. 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.

  3. 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.

  4. 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.

  5. Port-based modelling of multidomain physical systems in terms of bond graphs

    NARCIS (Netherlands)

    Breedveld, Peter; Arnold, Martin; Schiehlen, Werner

    2008-01-01

    This chapter discusses how a port-based approach to multiphysics modeling provides a systematic and efficient way to enhance insight in both the physical and the computational structure of the model, thus allowing optimal preparation for numerical simulation. In particular systems containing mechani

  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. 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.

  9. Constructing a Catalytic Cycle for C-F to C-X (X = O, S, N) Bond Transformation Based on Gold-Mediated Ligand Nucleophilic Attack.

    Science.gov (United States)

    Hu, Ji-Yun; Zhang, Jing; Wang, Gao-Xiang; Sun, Hao-Ling; Zhang, Jun-Long

    2016-03-01

    A tricoordinated gold(I) chloride complex, tBuXantphosAuCl, supported by a sterically bulky 9,9-dimethyl-4,5-bis(di-tert-butylphosphino)xanthene ligand (tBuXantphos) was synthesized. This complex features a remarkably longer Au-Cl bond length [2.632(1) Å] than bicoordinated linear gold complexes (2.27-2.30 Å) and tricoordinated XantphosAuCl [2.462(1) Å]. Single-crystal X-ray diffraction analysis of a cocrystal of tBuXantphosAuCl and pentafluoronitrobenzene (PFNB) and UV-vis spectroscopic titration experiments revealed the existence of an anion-π interaction between the Cl anion ligand and PFNB. Stoichiometric reaction between PFNB and tBuXantphosAuOtBu, after replacement of Cl by a more nucleophilic tBuO anion ligand, showed higher reactivity and para selectivity in the transformation of C-F to C-OtBu bond, distinctively different from that when only KOtBu was used (ortho selectivity) under the identical condition. Mechanistic studies including density functional theory calculations suggested a gold-mediated nucleophilic ligand attack of the C-F bond pathway via an SNAr process. On the basis of these results, using trimethylsilyl derivatives TMS-X (X = OMe, SEt, NEt2) as the nucleophilic ligand source and the fluorine acceptor, catalytic transformation of the C-F bond of aromatic substrates to the C-X (X = O, S, N) bond was achieved with tBuXantphosAuCl as the catalyst (up to 20 turnover numbers). PMID:26872251

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Benchmarking ab initio binding energies of hydrogen-bonded molecular clusters based on FTIR spectroscopy

    DEFF Research Database (Denmark)

    Bork, Nicolai Christian; Du, Lin; Reiman, Heidi;

    2014-01-01

    Gibbs free binding energies in molecular complexes and clusters based on gas phase FTIR spectroscopy. The acetonitrile-HCl molecular complex is identified via its redshifted H-Cl stretching vibrational mode. We determine the Gibbs free binding energy, ΔG°295 K, to between 4.8 and 7.9 kJ mol(-1) and......Models of formation and growth of atmospheric aerosols are highly dependent on accurate cluster binding energies. These are most often calculated by ab initio electronic structure methods but remain associated with significant uncertainties. We present a computational benchmarking study of the...

  16. Evaluation of shear bond strength of metal bracket to enamel after application of primers over bracket base-an in vitro study

    Directory of Open Access Journals (Sweden)

    Firuzbakht MM

    2011-04-01

    Full Text Available "nBackground and Aims: The aim of this study was to evaluate the effect of application of two types of primers over bracket bases on the shear bond strength (SBS and mode of bond failure."nMaterials and Methods: In this study, 75 human premolar teeth were divided into three equal groups. In group 1 (control, after surface preparation of enamel by conventional method (acid etching+primer brackets were bonded with Transbond XT composite. In group 2 (TX, brackets were bonded to enamel same as the first group but Transbond XT primer were used on bracket bases before placement of composite. In group 3 (PL, Transbond plus primer was applied on bracket bases before placement of composite. After 24 h, the SBS test was performed by universal testing machine at crosshead speed of 0.5 mm/min. Then, adhesive remnant index (ARI scores and percentage of cohesive fracture were determined using stereomicroscopy. SBS data were analyzed by one-way ANOVA and Duncan tests. Kruskal-Wallis and Mann-Whitney tests were used to analyze ARI and cohesive fracture results."nResults: There was significant difference in SBS values among the groups (P<0.001. The highest SBS was shown in TX group and the lowest was seen in PL group. There was no significant difference between control and TX groups in ARI scores (P=0.199. No significant difference was found in cohesive fracture values between the groups (P=0.093. Both the control and TX groups showed significant difference in ARI scores and cohesive fracture compared with the PL group in all of the comparisons (P<0.001."nConclusion: Application of Transbond XT primer over bracket base affects the bond strength and failure mode. Transbond XT primer increased the bond strength but Transbond plus primer decreased it.

  17. 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.

  18. Area-based initiatives – and their work in bonding, bridging and linking social capital

    DEFF Research Database (Denmark)

    Agger, Annika; Jensen, Jesper Ole

    2015-01-01

    In this article, we provide a conceptual and argumentative framework for studying how Area-based Initiatives (ABIs) can facilitate contact between networks in deprived neighbourhoods and external forms of power (linking social capital). These relations provide the residents and other members...... of civil society with crucial access to leveraging resources, ideas and information. Although few studies on linking social capital have been carried out in relation to urban regeneration, there is empirical evidence that suggests that it can play a positive role in establishing trust and relations between...... civil society and a municipality. We set out with a review of how social capital literature has been applied in an urban context, and then demonstrate empirical examples from Denmark of how, in different contexts (village, town and city), ABIs have facilitated processes that generated different forms...

  19. 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.

  20. Density functional theory study of interaction, bonding and affinity of group IIb transition metal cations with nucleic acid bases

    Science.gov (United States)

    Bagchi, Sabyasachi; Mandal, Debasish; Ghosh, Deepanwita; Das, Abhijit K.

    2012-05-01

    The structure, bonding, and energetics of the complexes obtained from the interaction between the most stable tautomeric forms of free DNA and RNA bases and Zn2+, Cd2+ and Hg2+ cations have been studied using density functional B3LYP method. The 6-311+G (2df, 2p) basis set along with LANL2DZ pseudopotentials for the cations are used in the calculations. The tautomerization paths of the nucleobases are investigated and transition states between the tautomeric forms of the free bases are located. The relative stability of the complexes and the tautomers of the free nucleobases are discussed referring to MIA and relative energy values. For uracil, thymine and adenine, interaction of the metal cations with the most stable tautomers form the least stable molecular complexes. For cytosine and guanine, the stability of the metalated complexes differs significantly. The enthalpy (ΔH), entropy (TΔS) and free energy (ΔG) of the complexes at 298 K have also been calculated.