Sample records for bond movb approach

  1. An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane. (United States)

    Song, Lingchun; Mo, Yirong; Gao, Jiali


    An effective Hamiltonian mixed molecular orbital and valence bond (EH-MOVB) method is described to obtain an accurate potential energy surface for chemical reactions. Building upon previous results on the construction of diabatic and adiabatic potential surfaces using ab initio MOVB theory, we introduce a diabatic-coupling scaling factor to uniformly scale the ab initio off-diagonal matrix element H(12) such that the computed energy of reaction from the EH-MOVB method is in agreement with the target value. The scaling factor is very close to unity, resulting in minimal alteration of the potential energy surface of the original MOVB model. Furthermore, the relative energy between the reactant and product diabatic states in the EH-MOVB method can be improved to match the experimental energy of reaction. A key ingredient in the EH-MOVB theory is that the off-diagonal matrix elements are functions of all degrees of freedom of the system and the overlap matrix is explicitly evaluated. The EH-MOVB method has been applied to the nucleophilic substitution reaction between hydrosulfide and chloromethane to illustrate the methodology and the results were matched to reproduce the results from ab initio valence bond self-consistent valence bond (VBSCF) calculations. The diabatic coupling (the off-diagonal matrix element in the generalized secular equation) has small variations along the minimum energy reaction path in the EH-MOVB model, whereas it shows a maximum value at the transition state and has nearly zero values in the regions of the ion-dipole complexes from VBSCF calculations. The difference in the diabatic coupling stabilization is attributed to the large overlap integral in the computationally efficient MOVB method.

  2. Novel approach to the concept of bond-valence vectors. (United States)

    Zachara, Janusz


    A new approach to the old idea of deriving a bond-valence vector from the well-known bond-valence concept has been proposed. The foundation of the proposal is the previous electrostatic model in which bond valences are interpreted as electric fluxes. The outcome of this approach is actual vectorial quantities whose magnitudes are strictly but nonlinearly related to the scalar bond valences and are directed along the bond lines. It has been proved that the sum of all these bond-valence vectors drawn from a coordination center to its ligating atoms will be close to zero for the complete coordination sphere. Therefore, unlike the scalar bond valences, the obtained vectors provide information about the spatial arrangement of ligands. The geometrical consequences of the proposed bond-valence vector (BVV) model are analyzed for the geometries of the carbonates, phosphates, and five-coordinated organoaluminum compounds with CO3, PO4, and AlCO4 skeletons, respectively, retrieved from the Cambridge Structural Database. For acyclic carbonates this BVV model allows one to predict the O-C-O angles with a mean absolute error of 1.0 degrees using the empirical C-O distances only. Furthermore, this BVV model is able to quantitatively describe the strains in cyclic carbonates. The preliminary studies for NO2E, PO3E, and SO3E systems with a strongly stereoactive lone electron pair (E) show that the model may serve as a quantitative description of the lone electron pair effect on the coordination sphere. A great advantage of the presented BVV approach is that the derived relation between a bond-valence vector, bond valence, and bond length is given by an uncomplicated equation allowing quick and simple computations, thus providing a new analytical tool for describing the geometry of a coordination sphere that may be applied for structure validation.

  3. Novel approaches for bond order assignment and NMR shift prediction


    Dehof, Anna Katharina


    Molecular modelling is one of the cornerstones of modern biological and pharmaceutical research. Accurate modelling approaches easily become computationally overwhelming and thus, different levels of approximations are typically employed. In this work, we develop such approximation approaches for problems arising in structural bioinformatics. A fundamental approximation of molecular physics is the classification of chemical bonds, usually in the form of integer bond orders. Many input data se...

  4. Effect of water storage on resin-dentin bond strengths formed by different bonding approaches

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    Martins G


    Full Text Available Objectives: The purpose of this study was to evaluate the influence of water storage on resin-dentin bond strengths [µTBS] using different adhesive bonding approaches. Materials and Methods: Flat superficial dentin surfaces of 24 extracted human third molars were exposed and polished to create a standardized smear layer. The teeth were randomly distributed into four different groups: Three-step etch-and-rinse (Adper Scotchbond Multi-Purpose, 3M ESPE - SBMP, two-step etch-and-rinse (Adper Single Bond 2, 3 M ESPE - SB; two-step self-etch (AdheSE, Ivoclar/Vivadent - AD; and self-etch 1 step (Adper Prompt L-Pop, 3M ESPE - LP. Following the adhesive application (n = 6, resin composite was incrementally applied (Filtek™ Supreme XT - 3 M ESPE in order to obtain bonded sticks, with a cross-sectioned area of 0.81 mm 2 . The bonded sticks were randomly divided and assigned to be tested after one day [OD] (n 30 or six months [6 M] of water storage [6 M] (n = 30. Results: Two-way ANOVA and Tukey′s test showed that none of the adhesives showed degradation after 6 M. SB achieved the highest µTBS both in the [OD] (49.13 MPa and [6M] (40.27 MPa. Despite the highest values in both time evaluations, the µTBS of SB significantly reduced after 6M. LP showed the lowest µTBS in both periods of evaluation (18.35 and 18.34 MPa. Conclusions: Although a significant degradation was only observed for SB, this was the adhesive that showed the highest µTBS after 6 M of water storage.

  5. Some Approaches of Ultrasonic Evaluation of Metal Sheets Adhesive Bonds (United States)

    Maeva, E. Yu.; Severina, I. A.; O'Neill, B.; Severin, F. M.; Maev, R. Gr.


    Proper interpretation of ultrasonic inspection results for adhesive bonding of thin metal sheets is discussed. Several approaches including pulse-echo imaging, resonance spectrometry and Lamb wave technique are compared. New method of signal processing based on estimation of cross-correlation function is proposed. Theoretical speculations are supported by experiments with plane and spherically focused acoustic beams. The practical aspects of discussed methods as well as technical recommendations are provided for developing a specialized inspection system.

  6. The pricing of firm bonds with extendable maturity by the reduced form approach

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    REN Xuemin


    Full Text Available We associate credit events with market rates to price firm bonds with extendable maturity.We deal with the credit risk by the reduced form approach and obtain the pricing formula for firm bonds with extendable maturity by the PDE approach under the assumption of stochastic interest rate and compare its return rate with that of ordinary firm bonds.

  7. An asset pricing approach to liquidity effects in corporate bond markets

    NARCIS (Netherlands)

    Bongaerts, Dion; de Jong, Frank; Driessen, Joost


    We use an asset pricing approach to compare the effects of expected liquidity and liquidity risk on expected U.S. corporate bond returns. Liquidity measures are constructed for bond portfolios using a Bayesian approach to estimate Roll’s measure. The results show that expected bond liquidity and exp

  8. An asset pricing approach to liquidity effects in corporate bond markets

    NARCIS (Netherlands)

    Bongaerts, Dion; de Jong, Frank; Driessen, Joost

    We use an asset pricing approach to compare the effects of expected liquidity and liquidity risk on expected U.S. corporate bond returns. Liquidity measures are constructed for bond portfolios using a Bayesian approach to estimate Roll’s measure. The results show that expected bond liquidity and

  9. Mean bond-length variation in crystal structures: a bond-valence approach. (United States)

    Bosi, Ferdinando


    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

  10. One period coupon bond valuation with revised first passage time approach and the application in Indonesian corporate bond (United States)

    Maruddani, Di Asih I.; Rosadi, Dedi; Gunardic, Abdurakhman


    The value of a corporate bond is conventionally expressed in terms of zero coupon bond. In practice, the most common form of debt instrument is coupon bond and allows early default before maturity as safety covenant for the bondholder. This paper study valuation for one period coupon bond, a coupon bond that only give one time coupon at the bond period. It assumes that the model give bondholder the right to reorganize a firm if its value falls below a given barrier. Revised first passage time approach is applied for default time rule. As a result, formulas of equity, liability, and probability of default is derived for this specified model. Straightforward integration under risk neutral pricing is used for deriving those formulas. For the application, bond of Bank Rakyat Indonesia (BRI) as one of the largest bank in Indonesia is analyzed. R computing show that value of the equity is IDR 453.724.549.000.000, the liability is IDR 2.657.394.000.000, and the probability if default is 5.645305E-47 %.

  11. Gradient Bundle Analysis: A Full Topological Approach to Chemical Bonding

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    Morgenstern, Amanda


    The "chemical bond" is a central concept in molecular sciences, but there is no consensus as to what a bond actually is. Therefore, a variety of bonding models have been developed, each defining the structure of molecules in a different manner with the goal of explaining and predicting chemical properties. This thesis describes the initial development of gradient bundle analysis (GBA), a chemical bonding model that creates a high resolution picture of chemical interactions within the charge density framework. GBA is based on concepts from the quantum theory of atoms in molecules (QTAIM), but uses a more complete picture of the topology and geometry of the electron charge density to understand and predict bonding interactions. Gradient bundles are defined as volumes bounded by zero-flux surfaces (ZFSs) in the gradient of the charge density with well-defined energies. The structure of gradient bundles provides an avenue for detecting the locations of valence electrons, which correspond to reactive regions in a ...

  12. Resonance and aromaticity: an ab initio valence bond approach. (United States)

    Rashid, Zahid; van Lenthe, Joop H; Havenith, Remco W A


    Resonance energy is one of the criteria to measure aromaticity. The effect of the use of different orbital models is investigated in the calculated resonance energies of cyclic conjugated hydrocarbons within the framework of the ab initio Valence Bond Self-Consistent Field (VBSCF) method. The VB wave function for each system was constructed using a linear combination of the VB structures (spin functions), which closely resemble the Kekulé valence structures, and two types of orbitals, that is, strictly atomic (local) and delocalized atomic (delocal) p-orbitals, were used to describe the π-system. It is found that the Pauling-Wheland's resonance energy with nonorthogonal structures decreases, while the same with orthogonalized structures and the total mean resonance energy (the sum of the weighted off-diagonal contributions in the Hamiltonian matrix of orthogonalized structures) increase when delocal orbitals are used as compared to local p-orbitals. Analysis of the interactions between the different structures of a system shows that the resonance in the 6π electrons conjugated circuits have the largest contributions to the resonance energy. The VBSCF calculations also show that the extra stability of phenanthrene, a kinked benzenoid, as compared to its linear counterpart, anthracene, is a consequence of the resonance in the π-system rather than the H-H interaction in the bay region as suggested previously. Finally, the empirical parameters for the resonance interactions between different 4n+2 or 4n π electrons conjugated circuits, used in Randić's conjugated circuits theory or Herdon's semi-emprical VB approach, are quantified. These parameters have to be scaled by the structure coefficients (weights) of the contributing structures.

  13. Bond-order conservation approach to chemisorption of polyatomic molecules: Effective partitioning of two-center bond energies (United States)

    Shustorovich, Evgeny


    Within the bond-order conservation Morse-potential (BOC-MP) model of chemisorption, the analytic interrelations for diatomic admolecules (at low coverages) are rigorous. Here we extend these interrelations to treat polyatomic adsorbates partitioned into two effective fragments. We discuss a partitioning scheme involving the averaging of chemical structures representing reasonable limits (upper and lower) of two-center bond energies. It is shown that, by using this scheme, one can efficiently determine the preferred coordination modes of polyatomic adsorbates (monoversus dicoordination) and the preferred pathways of complex surface reactions (e.g. hydrogenation of CO and transformations of C 2 hydrocarbons). Relations to other theoretical approaches are briefly discussed.

  14. Joining of Silicon Carbide Through the Diffusion Bonding Approach (United States)

    Halbig, Michael .; Singh, Mrityunjay


    In order for ceramics to be fully utilized as components for high-temperature and structural applications, joining and integration methods are needed. Such methods will allow for the fabrication the complex shapes and also allow for insertion of the ceramic component into a system that may have different adjacent materials. Monolithic silicon carbide (SiC) is a ceramic material of focus due to its high temperature strength and stability. Titanium foils were used as an interlayer to form diffusion bonds between chemical vapor deposited (CVD) SiC ceramics with the aid of hot pressing. The influence of such variables as interlayer thickness and processing time were investigated to see which conditions contributed to bonds that were well adhered and crack free. Optical microscopy, scanning electron microscopy, and electron microprobe analysis were used to characterize the bonds and to identify the reaction formed phases.

  15. Schwinger-boson approach to anisotropy ferrimagnetic chain with bond alternation

    Institute of Scientific and Technical Information of China (English)

    李殷翔; 陈斌


    We use the Schwinger-boson approach to study the anisotropy ferrimagnetic spin-(1/2,1) chain with bond alternation. Based on the effect of bond alternationδ, we obtain energy gap, free energy, and specific heat, respectively. The specific heat with larger bond alternation (δ >0.7) displays a peak at low temperature. Based on the effect of X X Z anisotropy parameter∆, we present excited spectrums, free energy, and specific heat, respectively.

  16. Resonance and Aromaticity : An Ab Initio Valence Bond Approach

    NARCIS (Netherlands)

    Rashid, Zahid; van Lenthe, Joop H.; Havenith, Remco W. A.


    Resonance energy is one of the criteria to measure aromaticity. The effect of the use of different orbital models is investigated in the calculated resonance energies of cyclic conjugated hydrocarbons within the framework of the ab initio Valence Bond Self-Consistent Field (VBSCF) method. The VB wav

  17. Intramolecular hydrogen bonding and cooperative interactions in carbohydrates via the molecular tailoring approach. (United States)

    Deshmukh, Milind M; Bartolotti, Libero J; Gadre, Shridhar R


    In spite of many theoretical and experimental attempts for understanding intramolecular hydrogen bonding (H-bonding) in carbohydrates, a direct quantification of individual intramolecular H-bond energies and the cooperativity among the H-bonded networks has not been reported in the literature. The present work attempts, for the first time, a direct estimation of individual intramolecular O-H...O interaction energies in sugar molecules using the recently developed molecular tailoring approach (MTA). The estimated H-bond energies are in the range of 1.2-4.1 kcal mol(-1). It is seen that the OH...O equatorial-equatorial interaction energies lie between 1.8 and 2.5 kcal mol(-1), with axial-equatorial ones being stronger (2.0-3.5 kcal mol(-1)). The strongest bonds are nonvicinal axial-axial H-bonds (3.0-4.1 kcal mol(-1)). This trend in H-bond energies is in agreement with the earlier reports based on the water-water H-bond angle, solvent-accessible surface area (SASA), and (1)H NMR analysis. The contribution to the H-bond energy from the cooperativity is also estimated using MTA. This contribution is seen to be typically between 0.1 and 0.6 kcal mol(-1) when H-bonds are a part of a relatively weak equatorial-equatorial H-bond network and is much higher (0.5-1.1 kcal mol(-1)) when H-bonds participate in an axial-axial H-bond network.

  18. Infill architecture: Design approaches for in-between buildings and 'bond' as integrative element

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    Alfirević Đorđe


    Full Text Available The aim of the paper is to draw attention to the view that the two key elements in achieving good quality of architecture infill in immediate, current surroundings, are the selection of optimal creative method of infill architecture and adequate application of 'the bond' as integrative element, The success of achievement and the quality of architectural infill mainly depend on the assessment of various circumstances, but also on the professionalism, creativity, sensibility, and finally innovativeness of the architect, In order for the infill procedure to be carried out adequately, it is necessary to carry out the assessment of quality of the current surroundings that the object will be integrated into, and then to choose the creative approach that will allow the object to establish an optimal dialogue with its surroundings, On a wider scale, both theory and the practice differentiate thee main creative approaches to infill objects: amimetic approach (mimesis, bassociative approach and ccontrasting approach, Which of the stated approaches will be chosen depends primarily on the fact whether the existing physical structure into which the object is being infilled is 'distinct', 'specific' or 'indistinct', but it also depends on the inclination of the designer, 'The bond' is a term which in architecture denotes an element or zone of one object, but in some instances it can refer to the whole object which has been articulated in a specific way, with an aim of reaching the solution for the visual conflict as is often the case in situations when there is a clash between the existing objects and the newly designed or reconstructed object, This paper provides in-depth analysis of different types of bonds, such as 'direction as bond', 'cornice as bond', 'structure as bond', 'texture as bond' and 'material as bond', which indicate complexity and multiple layers of the designing process of object interpolation.

  19. Paired-permanent approach to valence bond theory

    Institute of Scientific and Technical Information of China (English)

    吴玮; 吴安安; 莫亦荣; 张乾二


    A new function called paired-permanent is defined and widely discussed, and a practicable procedure for evaluations of paired-permanents is proposed, which is similar to the Laplace method for determinants. Using the concept of paired-permanents, an efficient algorithm is presented for evaluating the Hamiltonian and overlap matrix elements in the spin-free form of valence bond (VB) theory. With the new algorithm, a spin-free wavefunction is simply written as a paired-permanent, and an overlap matrix element may be obtained by evaluating a corresponding paired-permanent. Meanwhile, the Hamiltonian matrix element is expressed in terms of the summation of the products of electronic integrals and the corresponding sub-paired-permanents

  20. Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach. (United States)

    Oña, Ofelia B; De Clercq, Olivier; Alcoba, Diego R; Torre, Alicia; Lain, Luis; Van Neck, Dimitri; Bultinck, Patrick


    The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both atoms and bonds separately were introduced for semiempirical and ab initio levels of theory using Hückel and Mulliken atoms-in-molecule models. In this work, a double partitioning method of the Fukui matrix is proposed within the Hirshfeld-I atoms-in-molecule framework. Diagonalizing the resulting atomic and bond matrices gives eigenvalues and eigenvectors (Fukui orbitals) describing the reactivity of atoms and bonds. The Fukui function is the diagonal element of the Fukui matrix and may be resolved in atom and bond contributions. The extra information contained in the atom and bond resolution of the Fukui matrices and functions is highlighted. The effect of the choice of weight function arising from the Hirshfeld-I approach to obtain atom- and bond-condensed Fukui functions is studied. A comparison of the results with those generated by using the Mulliken atoms-in-molecule approach shows low correlation between the two partitioning schemes.

  1. Fault detection approach based on Bond Graph observers: Hydraulic System Case Study

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    Ghada Saoudi


    Full Text Available The present paper deals with a bond graph procedure to design graphical observers for fault detection purpose. First of all, a bond Graph approach to build a graphical proportional observer is shown. The estimators’ performance for fault detection purpose is improved using a residual sensitivity analysis to actuator, structural and parametric faults. For uncertain bond graph models in linear fractional transformation LFT, the method is extended to build a graphical proportional-integralPI observer more robust to the presence of parameter uncertainties. The proposed methods allows the computing of the gain matrix graphically using causal paths and loops on the bond graph model of the system. As application, the method is used over a hydraulic system. The simulation results show the dynamic behavior of system variables and the performance of the developed graphical observers

  2. 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:; 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)


    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.

  3. Comparison of theoretical approaches for computing the bond length alternation of polymethineimine (United States)

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


    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.

  4. Bond slip detection of concrete-encased composite structure using shear wave based active sensing approach (United States)

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


    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.

  5. An approximation of the Cioslowski-Mixon bond order indexes using the AlteQ approach (United States)

    Salmina, Elena; Grishina, Maria A.; Potemkin, Vladimir A.


    Fast and reliable prediction of bond orders in organic systems based upon experimentally measured quantities can be performed using electron density features at bond critical points (J Am Chem Soc 105:5061-5068, 1983; J Phys Org Chem 16:133-141, 2003; Acta Cryst B 61:418-428, 2005; Acta Cryst B 63:142-150, 2007). These features are outcomes of low-temperature high-resolution X-ray diffraction experiments. However, a time-consuming procedure of gaining these quantities makes the prediction limited. In the present work we have employed an empirical approach AlteQ (J Comput Aided Mol Des 22:489-505, 2008) for evaluation of electron density properties. This approach uses a simple exponential function derived from comparison of electron density, gained from high-resolution X-ray crystallography, and distance to atomic nucleus what allows calculating density distribution in time-saving manner and gives results which are very close to experimental ones. As input data AlteQ accepts atomic coordinates of isolated molecules or molecular ensembles (for instance, protein-protein complexes or complexes of small molecules with proteins, etc.). Using AlteQ characteristics we have developed regression models predicting Cioslowski-Mixon bond order (CMBO) indexes (J Am Chem Soc 113(42):4142-4145, 1991). The models are characterized by high correlation coefficients lying in the range from 0.844 to 0.988 dependently on the type of covalent bond, thereby providing a bonding quantification that is in reasonable agreement with that obtained by orbital theory. Comparative analysis of CMBOs approximated using topological properties of AlteQ and experimental electron densities has shown that the models can be used for fast determination of bond orders directly from X-ray crystallography data and confirmed that AlteQ characteristics can replace experimental ones with satisfactory extent of accuracy.

  6. A Unified Bond Graph Modeling Approach for the Ejection Phase of the Cardiovascular System

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    Full Text Available In this paper the unified Bond Graph model of the left ventricle ejection phase is presented, simulated and validated. The integro-differential and ordinary differential equations obtained from the bond graph models are simulated using ODE45 (Ordinary Differential Equation Solver on MATLAB and Simulink. The results, thus, obtained are compared with CVS (Cardiovascular System physiological data present in Simbiosys (a software for simulating biological systems and also with the CVS Wiggers diagram of heart cycle. As the cardiac activity is a multi domain process that includes mechanical, hydraulic, chemical and electrical events; therefore, for modeling such systems a unified modeling approach is needed. In this paper the unified Bond Graph model of the left ventricle ejection phase is proposed. The Bond Graph conventionalism approach is a graphical method principally powerful to portray multi-energy systems, as it is formulated on the portrayal of power exchanges. The model takes into account a simplified description of the left ventricle which is close to the medical investigation promoting the apperception and the dialogue between engineers and physiologists.

  7. Structure-based approach to the prediction of disulfide bonds in proteins. (United States)

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


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

  8. Microtensile bond strength test and failure analysis to assess bonding characteristics of different adhesion approaches to ground versus unground enamel. (United States)

    Hipólito, Vinicius Di; Alonso, Roberta Caroline Bruschi; Carrilho, Marcela Rocha de Oliveira; Anauate Netto, Camillo; Sinhoreti, Mário Alexandre Coelho; Goes, Mario Fernando de


    This study evaluated the bonding characteristics to ground and unground enamel obtained with different strategies. For this purpose, 24 sound third-molars were bisected mesiodistally to obtain tooth halves. A flat enamel area was delimited in the tooth sections, which were randomly distributed into 8 groups (n=6), according to the enamel condition (ground and unground) and adhesive system (Adper Single Bond 2 - SB2; Adper Prompt L-Pop - PLP; Adper Prompt - AD; Clearfil SE Bond - SE). Each system was applied according manufacturers' instructions and a 6-mm-high resin composite "crown" was incrementally built up on bonded surfaces. Hourglass-shaped specimens with 0.8 mm(2) cross-section were produced. Microtensile bond strength (μTBS) was recorded and the failure patterns were classified. Results were analyzed by two-way ANOVA and Tukey's test (α=0.05). There were no statistically significant differences among the μTBS values of SB2, PLP and AD (p>0.05). SE values were significantly lower (p0.05). There was prevalence of cohesive failure within enamel, adhesive system and resin composite for SB2. The self-etch systems produced higher incidence of cohesive failures in the adhesive system. Enamel condition did not determine significant differences on bonding characteristics for the same bonding system. In conclusion, the bonding systems evaluated in this study resulted in specific μTBS and failure patterns due to the particular interaction with enamel.

  9. Nature of the chemical bond and origin of the inverted dipole moment in boron fluoride: a generalized valence bond approach. (United States)

    Fantuzzi, Felipe; Cardozo, Thiago Messias; Nascimento, Marco Antonio Chaer


    The generalized product function energy partitioning (GPF-EP) method has been applied to investigate the nature of the chemical bond and the origin of the inverted dipole moment of the BF molecule. The calculations were carried out with GPF wave functions treating all of the core electrons as a single Hartree-Fock group and the valence electrons at the generalized valence bond perfect-pairing (GVB-PP) or full GVB levels, with the cc-pVTZ basis set. The results show that the chemical structure of both X (1)Σ(+) and a (3)Π states is composed of a single bond. The lower dissociation energy of the excited state is attributed to a stabilizing intraatomic singlet coupling involving the B 2sp-like lobe orbitals after bond dissociation. An increase of electron density on the B atom caused by the reorientation of the boron 2sp-like lobe orbitals is identified as the main responsible effect for the electric dipole inversion in the ground state of BF. Finally, it is shown that π back-bonding from fluorine to boron plays a minor role in the electron density displacement to the bonding region in both states. Moreover, this effect is associated with changes in the quasi-classical component of the electron density only and does not contribute to covalency in either of the states. Therefore, at least for the case of the BF molecule, the term back-bonding is misleading, since it does not contribute to the bond formation.

  10. A bond graph approach to modeling the anuran vocal production system. (United States)

    Kime, Nicole M; Ryan, Michael J; Wilson, Preston S


    Air-driven vocal production systems such as those found in mammals, birds, and anurans (frogs and toads) combine pneumatic and mechanical elements in species-specific ways to produce a diversity of communication signals. This study uses bond graphs to model a generalized anuran vocal production system. Bond graphs allow an incremental approach to modeling dynamic physical systems involving different domains. Anurans provide an example of how signal diversity results from variation in the structure and behavior of vocal system elements. This paper first proposes a bond graph model of the integrated anuran vocal system as a framework for future study. It then presents a simulated submodel of the anuran sound source that produces sustained oscillations in vocal fold displacement and air flow through the larynx. The modeling approach illustrated here should prove of general applicability to other biological sound production systems, and will allow researchers to study the biomechanics of vocal production as well as the functional congruence and evolution of groups of traits within integrated vocal systems.

  11. The thermochemistry of C 2 hydrocarbons on transition metal surfaces: The bond-order-conservation approach (United States)

    Shustorovich, Evgeny; Bell, Alexis T.


    The bond-order-conservation morse-potential (BOC-MP) approach has been used to calculate the total energy of C 2H x species in the adsorbed state, the relative stability of C 2H x adsorption in a dieoordinated versus a monocoordinated configuration, and the effects of metal composition and the structure of C 2H x species on the activation energy for OH and CC bond cleavage. The influence of metal composition on the thermal decomposition of C 2H 4 and C 2H 2, the hydrogenation of C 2H 4 and C 2H 2, and the hydrogenolysis of C 2H 6 are discussed in the light of these calculations. We find that most of the BOC-MP projections are in good agreement with experiment; however, some inconsistencies are noted and these are discussed.

  12. A Non-Perturbative Approach to the Random-Bond Ising Model

    CERN Document Server

    Cabra, D C; Mussardo, G; Pujol, P


    We study the N -> 0 limit of the O(N) Gross-Neveu model in the framework of the massless form-factor approach. This model is related to the continuum limit of the Ising model with random bonds via the replica method. We discuss how this method may be useful in calculating correlation functions of physical operators. The identification of non-perturbative fixed points of the O(N) Gross-Neveu model is pursued by its mapping to a WZW model.

  13. Push-out bond strength and SEM evaluation of a new bonding approach into the root canal. (United States)

    Carvalho, Carlos Augusto; Breschi, Lorenzo; Navarro, Maria Fidela; Atta, Maria Teresa; Ferrari, Marco


    This study evaluated the performance of different adhesive systems in fiber post placement aiming to clarify the influence of different hydrophobic experimental blend adhesives, and of one commercially available adhesive on the frictional retention during a luting procedure. One luting agent (70 Wt% BisGMA, 28.5% TEGDMA; 1.5% p-tolyldiethanolamine) to cement fiber posts into root canals was applied with 4 different adhesive combinations: group 1: The etched roots were rinsed with water for 30 s to remove the phosphoric acid, then rinsed with 99.6% ethanol for 30 s, and blotdried. A trial adhesive (base to catalyst on a 1:1 ratio) was used with an experimental luting agent (35% Bis-GMA, 14.37% TeGDMA, 0.5% eDMAB, 0.13% CQ); group 2: A trial adhesive (base to catalyst on a 1:2 ratio) was luted as in group 1; group 3: One-Step Plus (OSP, Bisco Inc.) following the ethanol bonding technique in combination with the luting agent as in group 1; group 4: OSP strictly following the manufacturer's instructions using the luting agent as in group 1. The groups were challenged with push-out tests. Posted root slices were loaded until post segment extrusion in the apical-coronal direction. Failure modes were analyzed under scanning electron microscopy. Push-out strength was not significantly influenced by the luting agent (p>0.05). No statistically significant differences among the tested groups were found as group 1 (exp 1--ethanol-wet bonding technique)=group 2 (exp 2--ethanol-wet bonding technique)=Group 3 (OSP--ethanol-wet bonding technique)=group 4 (control, OSP--water-wet bonding technique) (p>0.05). The dominating failure modes in all the groups were cohesive/adhesive failures, which were predominantly observed on the post/luting agent interface. The results of this study support the hypothesis that the proposal to replace water with ethanol to bond fiber posts to the root canal using highly hydrophobic resin is plausible, but this seems to be more the proof of a concept

  14. Push-out bond strength and SEM evaluation of a new bonding approach into the root canal

    Directory of Open Access Journals (Sweden)

    Carlos Augusto Carvalho


    Full Text Available OBJECTIVE: This study evaluated the performance of different adhesive systems in fiber post placement aiming to clarify the influence of different hydrophobic experimental blend adhesives, and of one commercially available adhesive on the frictional retention during a luting procedure. MATERIAL AND METHODS: One luting agent (70 Wt% BisGMA, 28.5% TEGDMA; 1.5% p-tolyldiethanolamine to cement fiber posts into root canals was applied with 4 different adhesive combinations: Group 1: The etched roots were rinsed with water for 30 s to remove the phosphoric acid, then rinsed with 99.6% ethanol for 30 s, and blotdried. A trial adhesive (base to catalyst on a 1:1 ratio was used with an experimental luting agent (35% Bis-GMA, 14.37% TeGDMA, 0.5% eDMAB, 0.13% CQ; Group 2: A trial adhesive (base to catalyst on a 1:2 ratio was luted as in Group 1; Group 3: One-Step Plus (OSP, Bisco Inc. following the ethanol bonding technique in combination with the luting agent as in Group 1; Group 4: OSP strictly following the manufacturer's instructions using the luting agent as in Group 1. The groups were challenged with push-out tests. Posted root slices were loaded until post segment extrusion in the apical-coronal direction. Failure modes were analyzed under scanning electron microscopy. RESULTS: Push-out strength was not significantly influenced by the luting agent (p>0.05. No statistically significant differences among the tested groups were found as Group 1 (exp 1 - ethanol-wet bonding technique=Group 2 (exp 2 - ethanol-wet bonding technique=Group 3 (OSP - ethanol-wet bonding technique=Group 4 (control, OSP - water-wet bonding technique (p>0.05. The dominating failure modes in all the groups were cohesive/adhesive failures, which were predominantly observed on the post/luting agent interface. CONCLUSIONS: The results of this study support the hypothesis that the proposal to replace water with ethanol to bond fiber posts to the root canal using highly hydrophobic

  15. An analysis of Fischer-Tropsch synthesis by the bond-order-conservation-Morse-potential approach (United States)

    Shustorovich, Evgeny; Bell, Alexis T.


    The BOC-MP (bond-order-conservation-Morse-potential) approach has been used to calculate the heats of chemisorption of adspecies and activation barriers for elementary reaction steps envisioned to occur during Fischer-Tropsch (F-T) synthesis over the periodic series Fe/W(110), Ni(111), Pt(111), and Cu(111). Dissociative adsorption of CO to form carbidic carbon is projected to occur spontaneously on Fe/W(110) and with a small activation barrier on Ni(111). The calculated barrier heights for this reaction on Pt(111) and Cu(111) are high enough to preclude appreciable dissociation of CO. Hydrogen-assisted dissociation of CO s is found to have an even smaller activation barrier on Fe/W and Ni, but not on Pt or Cu. On all the metal surfaces, the energetically preferred path for initiation of alkyl chain growth is via insertion of a CH 2 group into the carbon-metal bond of a CH 3 group. The activation barrier for CO insertion into the metal-carbon bond of a CH 3 group is greater than that for CH 2 insertion. As a consequence, the acetyl group formed by CO insertion serves mainly as a precursor to oxygenated products. On Fe/W, Ni, and Pt the activation barrier for termination of alkyl chain growth by β-elimination of hydrogen is found to be lower than that for α-addition of hydrogen, and as a consequence olefins are projected to be formed more readily than paraffins. By using as examples Fe(100) and Fe(100)-c(2 × 2)C,O, it is shown that carburization of an Pe surface reduces the heats of adsorption of C, O, and CO, resulting in nondissociative chemisorption of CO, similar to that on Pt(111). The BOC-MP model projections are consistent with the available experimental data and contain claims that can be tested experimentally in the future.

  16. Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach. (United States)

    Bellucci, Michael A; Coker, David F


    We describe a new method for constructing empirical valence bond potential energy surfaces using a parallel multilevel genetic program (PMLGP). Genetic programs can be used to perform an efficient search through function space and parameter space to find the best functions and sets of parameters that fit energies obtained by ab initio electronic structure calculations. Building on the traditional genetic program approach, the PMLGP utilizes a hierarchy of genetic programming on two different levels. The lower level genetic programs are used to optimize coevolving populations in parallel while the higher level genetic program (HLGP) is used to optimize the genetic operator probabilities of the lower level genetic programs. The HLGP allows the algorithm to dynamically learn the mutation or combination of mutations that most effectively increase the fitness of the populations, causing a significant increase in the algorithm's accuracy and efficiency. The algorithm's accuracy and efficiency is tested against a standard parallel genetic program with a variety of one-dimensional test cases. Subsequently, the PMLGP is utilized to obtain an accurate empirical valence bond model for proton transfer in 3-hydroxy-gamma-pyrone in gas phase and protic solvent.

  17. Lie-Algebraic Approach for Pricing Zero-Coupon Bonds in Single-Factor Interest Rate Models

    Directory of Open Access Journals (Sweden)

    C. F. Lo


    Full Text Available The Lie-algebraic approach has been applied to solve the bond pricing problem in single-factor interest rate models. Four of the popular single-factor models, namely, the Vasicek model, Cox-Ingersoll-Ross model, double square-root model, and Ahn-Gao model, are investigated. By exploiting the dynamical symmetry of their bond pricing equations, analytical closed-form pricing formulae can be derived in a straightfoward manner. Time-varying model parameters could also be incorporated into the derivation of the bond price formulae, and this has the added advantage of allowing yield curves to be fitted. Furthermore, the Lie-algebraic approach can be easily extended to formulate new analytically tractable single-factor interest rate models.

  18. The Perception of Government Bonds and Money as Net Wealth: An Integrated Approach


    Chiang, Alpha C.; Stephen M. Miller


    Although much work examines whether government bonds constitute net wealth, little attention focuses on whether government money does. Most analysts merely assert that government money is net wealth. In an inflationary environment, however, money experiences "expected-inflation discounting" just as bonds experience "tax discounting." Indeed, Chiang and Miller (1988) find empirical evidence suggesting that the private sector discounts money more heavily than bonds. This paper provides the theo...

  19. First Examples of Improved Catalytic Asymmetric C-C Bond Formation Using the Monodentate Ligand Combination Approach

    NARCIS (Netherlands)

    Duursma, Ate; Hoen, Rob; Schuppan, Julia; Hulst, Ron; Minnaard, Adriaan J.; Feringa, Bernard


    Using a combination of chiral monodentate phosphoramidite ligands in the rhodium-catalyzed conjugate addition of boronic acids to three different substrates, we have shown for the first time that the ligand combination approach is applicable for C-C bond formation. Chiral catalysts based on hetero-c

  20. Parental Bonding

    Directory of Open Access Journals (Sweden)

    T. Paul de Cock


    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.

  1. Initial approach for obtaining sintered composites from heterobimetallic complexes containing Sn–Fe bond

    Energy Technology Data Exchange (ETDEWEB)

    Neto, Jonas L., E-mail: [Chemistry Department, Federal University of Lavras, 37200-000 Lavras, MG (Brazil); Lima, Geraldo M. de; Porto, Arilza O. [Chemistry Department, Federal University of Minas Gerais, 31270-901 Belo Horizonte, MG (Brazil); Ardisson, José D. [CDTN/CNEN, 31270-901 Belo Horizonte, MG (Brazil); Rezende, Carlos C. [Chemistry Department, Federal University of Lavras, 37200-000 Lavras, MG (Brazil)


    Three heterobimetallic complexes, [FeCp(CO){sub 2}]{sub 2}SnCl{sub 2}, [FeCp(CO){sub 2}]SnCl{sub 3} and [FeCp(CO){sub 2}]{sub 2}Sn(PDC) in which Cp = cyclopentadienyl and PDC = pyridine-2,6-dicarboxylate, were synthesized, characterized by nuclear magnetic resonance spectroscopy ({sup 1}H, {sup 13}C and {sup 119}Sn NMR), infrared spectroscopy (IR), thermogravimetric experiments (TG/DT), and elemental analysis (C, H, and N). The complexes were then used as precursors for an initial approach of obtaining sintered composites respectively designated as (1), (2) and (3). X-ray diffraction (XRD, powder method) and {sup 119}Sn and {sup 57}Fe Mössbauer results have showed the presence of SnO{sub 2}, syn cassiterite and Fe{sub 2}O{sub 3}, syn hematite as main constitutes of the materials. Electron probe X-ray microanalysis (EPMA) and scanning electron micrographs (SEM) have indicated the formation of a compact solid for samples (1) and (2) and the PDC ligand have contributed to the presence of more well-formed and dispersed grains for (3). - Highlights: • We have used complexes containing Sn–Fe bond as precursors for sintered materials. • Sintered composites were obtained at lower temperature. • The composites were characterized as syn cassiterite and α-hematite. • A higher concentration of Sn and Fe seems to affect the sintering process.

  2. Dynamic Analysis and Design Optimization of Series Hydraulic Hybrid System through Power Bond Graph Approach

    Directory of Open Access Journals (Sweden)

    R. Ramakrishnan


    Full Text Available The availability of natural gas and crude oil resources has been declining over the years. In automobile sector, the consumption of crude oil is 63% of total crude oil production in the world. Hence, automobile industries are placing more emphasis on energy efficient hydraulic hybrid systems, which can replace their conventional transmission systems. Series hydraulic hybrid system (SHHS is a multidomain mechatronics system with two distinct power sources that includes prime mover and hydropneumatic accumulator. It replaces the conventional transmission system to drive the vehicle. The sizing of the subsystems in SHHS plays a major role in improving the energy efficiency of the vehicle. In this paper, a power bond graph approach is used to model the dynamics of the SHHS. The obtained simulation results indicate the energy flow during various modes of operations. It also includes the dynamic response of hydropneumatic accumulator, prime mover, and system output speed. Further, design optimization of the system is carried out to optimize the process parameters for maximizing the system energy efficiency. This leads to increase in fuel economy and environmentally friendly vehicle.

  3. Flexural and tensile bond strength, related via a stochastic numerical approach

    NARCIS (Netherlands)

    Pluijm, R. van der


    The flexural strength of masonry parallel to the bed joint depends on the geometry of the cross section, tensile bond strength, fracture energy, stiffness of units and of mortar joints. In experiments, tensile bond strength and fracture energy determined on relatively small specimens, show a large s

  4. Wafer-level packaging and laser bonding as an approach for silicon-into-lab-on-chip integration (United States)

    Brettschneider, T.; Dorrer, C.; Bründel, M.; Zengerle, R.; Daub, M.


    A novel approach for the integration of silicon biosensors into microfluidics is presented. Our approach is based on wafer-level packaging of the silicon die and a laser-bonding process of the resulting mold package into a polymer-multilayer stack. The introduction of a flexible and 40 μm thin hot melt foil as an intermediate layer enables laser bonding between materials with different melting temperatures, where standard laser welding processes cannot be employed. All process steps are suitable for mass production, e.g. the approach does not involve any dispensing steps for glue or underfiller. The integration approach was demonstrated and evaluated regarding process technology by wafer-level redistribution of daisy chain silicon dies representing a generic biosensor. Electrical connection was successfully established and laser-bonding tensile strength of 5.7 N mm-2 and burst pressure of 587 kPa at a temperature of 100 °C were achieved for the new material combination. The feasibility of the complete packaging approach was shown by the fabrication of a microfluidic flow cell with embedded mold package.

  5. A Unified Bond Graph Modeling Approach for the Ejection Phase of the Cardiovascular System




    In this paper the unified Bond Graph model of the left ventricle ejection phase is presented, simulated and validated. The integro-differential and ordinary differential equations obtained from the bond graph models are simulated using ODE45 (Ordinary Differential Equation Solver) on MATLAB and Simulink. The results, thus, obtained are compared with CVS (Cardiovascular System) physiological data present in Simbiosys (a software for simulating biological systems) and also with the CVS Wigge...

  6. Total synthesis of feglymycin based on a linear/convergent hybrid approach using micro-flow amide bond formation (United States)

    Fuse, Shinichiro; Mifune, Yuto; Nakamura, Hiroyuki; Tanaka, Hiroshi


    Feglymycin is a naturally occurring, anti-HIV and antimicrobial 13-mer peptide that includes highly racemizable 3,5-dihydroxyphenylglycines (Dpgs). Here we describe the total synthesis of feglymycin based on a linear/convergent hybrid approach. Our originally developed micro-flow amide bond formation enabled highly racemizable peptide chain elongation based on a linear approach that was previously considered impossible. Our developed approach will enable the practical preparation of biologically active oligopeptides that contain highly racemizable amino acids, which are attractive drug candidates.

  7. Bond graph to digraph conversion: A sensor placement optimization for fault detection and isolation by a structural approach

    Indian Academy of Sciences (India)

    Alem Saïd; Benazzouz Djamel


    In this paper, we consider the optimal sensors placement problem for faults detection and isolation using a novel structural and qualitative approach. This approach is based on the conversion of Bond Graph to Digraph representation of a structural system. When the fault detection and isolation of an existing system’s sensors are impossible or uncertain, a reconfiguration sensor placement of this system should be reconsidered. This paper proposes how this reconfiguration takes place by recovering all missing or redundant parts of the system. This novel approach is illustrated over a thermo-fluid application.

  8. Pricing index-based catastrophe bonds: Part 1: Formulation and discretization issues using a numerical PDE approach (United States)

    Unger, André J. A.


    This work is the first installment in a two-part series, and focuses on the development of a numerical PDE approach to price components of a Bermudan-style callable catastrophe (CAT) bond. The bond is based on two underlying stochastic variables; the PCS index which posts quarterly estimates of industry-wide hurricane losses as well as a single-factor CIR interest rate model for the three-month LIBOR. The aggregate PCS index is analogous to losses claimed under traditional reinsurance in that it is used to specify a reinsurance layer. The proposed CAT bond model contains a Bermudan-style call feature designed to allow the reinsurer to minimize their interest rate risk exposure on making substantial fixed coupon payments using capital from the reinsurance premium. Numerical PDE methods are the fundamental strategy for pricing early-exercise constraints, such as the Bermudan-style call feature, into contingent claim models. Therefore, the objective and unique contribution of this first installment in the two-part series is to develop a formulation and discretization strategy for the proposed CAT bond model utilizing a numerical PDE approach. Object-oriented code design is fundamental to the numerical methods used to aggregate the PCS index, and implement the call feature. Therefore, object-oriented design issues that relate specifically to the development of a numerical PDE approach for the component of the proposed CAT bond model that depends on the PCS index and LIBOR are described here. Formulation, numerical methods and code design issues that relate to aggregating the PCS index and introducing the call option are the subject of the companion paper.

  9. The effect of substituents on triply bonded boron[triple bond, length as m-dash]antimony molecules: a theoretical approach. (United States)

    Lu, Jia-Syun; Yang, Ming-Chung; Su, Ming-Der


    Three (M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp) levels of theory are used to study the effect of substituents on the potential energy surfaces of RB[triple bond, length as m-dash]SbR (R = F, OH, H, CH3, SiH3, SiMe(SitBu3)2, SiiPrDis2 and NHC). The theoretical results demonstrate that the triply bonded RB[triple bond, length as m-dash]SbR molecules favor a bent geometry: that is, ∠R-B-Sb ≈ 180° and ∠B-Sb-R ≈ 120°. Regardless of the type of substituents that are attached to the RB[triple bond, length as m-dash]SbR compounds, theoretical evidence strongly indicates that their B[triple bond, length as m-dash]Sb triple bonds have a donor-acceptor nature and are proven to be very weak. Two valence bond models clarify the bonding characters of the B[triple bond, length as m-dash]Sb triple bond. For RB[triple bond, length as m-dash]SbR molecules that feature small substituents, the triple bond is represented as . For RB[triple bond, length as m-dash]SbR molecules that feature large substituents, the triple bond is represented as . Most importantly, this theoretical study predicts that only bulkier substituents significantly stabilize the triply bonded RB[triple bond, length as m-dash]SbR molecules, from the kinetic viewpoint.

  10. Hydrogen bond network topology in liquid water and methanol: a graph theory approach. (United States)

    Bakó, Imre; Bencsura, Akos; Hermannson, Kersti; Bálint, Szabolcs; Grósz, Tamás; Chihaia, Viorel; Oláh, Julianna


    Networks are increasingly recognized as important building blocks of various systems in nature and society. Water is known to possess an extended hydrogen bond network, in which the individual bonds are broken in the sub-picosecond range and still the network structure remains intact. We investigated and compared the topological properties of liquid water and methanol at various temperatures using concepts derived within the framework of graph and network theory (neighbour number and cycle size distribution, the distribution of local cyclic and local bonding coefficients, Laplacian spectra of the network, inverse participation ratio distribution of the eigenvalues and average localization distribution of a node) and compared them to small world and Erdős-Rényi random networks. Various characteristic properties (e.g. the local cyclic and bonding coefficients) of the network in liquid water could be reproduced by small world and/or Erdős-Rényi networks, but the ring size distribution of water is unique and none of the studied graph models could describe it. Using the inverse participation ratio of the Laplacian eigenvectors we characterized the network inhomogeneities found in water and showed that similar phenomena can be observed in Erdős-Rényi and small world graphs. We demonstrated that the topological properties of the hydrogen bond network found in liquid water systematically change with the temperature and that increasing temperature leads to a broader ring size distribution. We applied the studied topological indices to the network of water molecules with four hydrogen bonds, and showed that at low temperature (250 K) these molecules form a percolated or nearly-percolated network, while at ambient or high temperatures only small clusters of four-hydrogen bonded water molecules exist.

  11. Surveying approaches to the formation of carbon-carbon bonds between a pyran and an adjacent ring


    Frein, Jeffrey D.; Rovis, Tomislav


    We have examined several methods for the stereoselective formation of carbon-carbon bonds between contiguous rings where a stereogenic center is already present. The approaches investigated were a [1,3] oxygen to carbon rearrangement of cyclic vinyl acetals, an intermolecular enolsilane addition into an in situ generated oxocarbenium ion, an intramolecular conjugate addition of tethered alkoxy enones, and epimerization of several α-pyranyl cycloalkanones. These routes have been found to be co...

  12. Ferromagnetic bond of Li10 cluster: An alternative approach in terms of effective ferromagnetic sites (United States)

    Donoso, Roberto; Rössler, Jaime; Llano-Gil, Sandra; Fuentealba, Patricio; Cárdenas, Carlos


    In this work, a model to explain the unusual stability of atomic lithium clusters in their highest spin multiplicity is presented and used to describe the ferromagnetic bonding of high-spin Li10 and Li8 clusters. The model associates the (lack of-)fitness of Heisenberg Hamiltonian with the degree of (de-)localization of the valence electrons in the cluster. It is shown that a regular Heisenberg Hamiltonian with four coupling constants cannot fully explain the energy of the different spin states. However, a more simple model in which electrons are located not at the position of the nuclei but at the position of the attractors of the electron localization function succeeds in explaining the energy spectrum and, at the same time, explains the ferromagnetic bond found by Shaik using arguments of valence bond theory. In this way, two different points of view, one more often used in physics, the Heisenberg model, and the other in chemistry, valence bond, come to the same answer to explain those atypical bonds.

  13. Cation-interlinking network cluster approach in application to extended defects in covalent-bonded glassy semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Shpotyuk, Oleh [Lviv Institute of Materials of SRC, Lviv (Ukraine); Institute of Physics, Jan Dlugosz University, Czestochowa (Poland); Boyko, Vitaliy [Lviv Institute of Materials of SRC, Lviv (Ukraine); Lviv Polytechnic National University (Ukraine); Hyla, Malgorzata [Institute of Physics, Jan Dlugosz University, Czestochowa (Poland)


    A principally new cation-interlinking network cluster approach (CINCA) was proposed to describe different types of glass-forming structural units in network covalent-bonded solids like to chalcogenide vitreous semiconductors. Within this approach, two (or three) interconnected cation-centered polyhedra form more stretched structural fragments conditionally named atomic clusters, reflecting in such a way whole backbone of covalent-bonded semiconductor multiply duplicated in a space. The probability of possible atomic clusters is estimated with numerical parameter giving average formation energy in respect to the number of atoms involved in the cluster and average coordination number. This approach was probed at the example of regular network clusters based on AsS{sub 3/2} pyramids mutually-interconnected through bridge -S- atom contrasted with irregular double-bond-based quasi-tetrahedral structural S=AsS{sub 3} defects within binary As-S system. The corresponding mathematical calculations confirming a preference of regularly-linked structural units over irregular ones was performed using HyperChem 7.5 program. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  14. Novel electrochemical approach to study corrosion mechanism of Al-Au wire-bond pad interconnections

    DEFF Research Database (Denmark)

    Elisseeva, O. V.; Bruhn, A.; Cerezo, J.;


    A gold-aluminium material combination is typically employed as an interconnection for microelectronic devices. One of the reliability risks of such devices is that of corrosion of aluminium bond pads resulting from the galvanic coupling between an aluminium bond pad and a gold wire. The research...... presented in this manuscript focuses on studying bond pad corrosion by selecting an appropriate model system and a dedicated set of electrochemical and analytical experimental tools. Taking into account the complex three-dimensional structure and the small dimensions of Au-Al interconnections (around 50...... gold films were applied on Ti-Al covered silicon surfaces, and their morphology and electrochemical behaviour were analysed using the localised electrochemical cell, scanning vibrating electrode technique, scanning electron microscopy-energy dispersive X-ray spectroscopy, scanning electron microscopy...

  15. Solid-phase synthesis of short α-helices stabilized by the hydrogen bond surrogate approach. (United States)

    Patgiri, Anupam; Menzenski, Monica Z; Mahon, Andrew B; Arora, Paramjit S


    Stabilized α-helices and nonpeptidic helix mimetics have emerged as powerful molecular scaffolds for the discovery of protein-protein interaction inhibitors. Protein-protein interactions often involve large contact areas, which are often difficult for small molecules to target with high specificity. The hypothesis behind the design of stabilized helices and helix mimetics is that these medium-sized molecules may pursue their targets with higher specificity because of a larger number of contacts. This protocol describes an optimized synthetic strategy for the preparation of stabilized α-helices that feature a carbon-carbon linkage in place of the characteristic N-terminal main-chain hydrogen bond of canonical helices. Formation of the carbon-carbon bond is enabled by a microwave-assisted ring-closing metathesis reaction between two terminal olefins on the peptide chain. The outlined strategy allows the synthesis and purification of a hydrogen bond surrogate (HBS) α-helix in ∼ 1 week.

  16. Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene (United States)

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


    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.

  17. A simple approach for immobilization of gold nanoparticles on graphene oxide sheets by covalent bonding

    NARCIS (Netherlands)

    Pham, Tuan Anh; Choi, Byung Choon; Lim, Kwon Taek; Jeong, Yeon Tae


    Amino - functionalized gold nanoparticles with a diameter of around 5 nm were immobilized onto the surface of graphene oxide sheets (GOS) by covalent bonding through a simple amidation reaction. Pristine graphite was firstly oxidized and exfoliated to obtain GOS, which further were acylated with

  18. A simple approach for immobilization of gold nanoparticles on graphene oxide sheets by covalent bonding

    NARCIS (Netherlands)

    Pham, Tuan Anh; Choi, Byung Choon; Lim, Kwon Taek; Jeong, Yeon Tae


    Amino - functionalized gold nanoparticles with a diameter of around 5 nm were immobilized onto the surface of graphene oxide sheets (GOS) by covalent bonding through a simple amidation reaction. Pristine graphite was firstly oxidized and exfoliated to obtain GOS, which further were acylated with thi

  19. Size-extensive wave functions for quantum Monte Carlo: A linear scaling generalized valence bond approach

    NARCIS (Netherlands)

    Fracchia, F.; Filippi, C.; Amovilli, C.


    We propose a new class of multideterminantal Jastrow–Slater wave functions constructed with localized orbitals and designed to describe complex potential energy surfaces of molecular systems for use in quantum Monte Carlo (QMC). Inspired by the generalized valence bond formalism, we elaborate a coup

  20. Bonding effectiveness of different adhesion approaches to unground versus ground primary tooth enamel. (United States)

    Knirsch, M S; Bonifácio, C C; Shimaoka, A M; Andrade, A P; Carvalho, R C R


    This study aims to evaluate the bonding effectiveness of self-etch and etch-and-rinse adhesive systems in on intact and ground primary tooth enamel. Sixty primary incisors were divided into 6 groups according to the adhesive system (etch-and-rinse - Adper Single Bond 2 - SB, 2 steps self-etch -Clearfil SE Bond - SE, and 1 step self-etch - One Up Bond F Plus OBF) and to the substrate (ground or intact enamel): G1-SB/intact enamel; G2-SE/intact enamel; G3- OBF/intact enamel; G4-SB/ground enamel; G5- SE/ground enamel and G6-OBF/ground enamel. Microshear bond test specimens were prepared with microhybrid composite and after 24h of water storage the microshear test was performed. Data were submitted to statistical analysis using two-way ANOVA and Tukey's tests (penamel characteristics (ground or intact) only when SE was used a statistically significant difference was found, as G2 (21.12+/-4.52) was statistically lower than G5 (33.29+/-5.44). Among the intact enamel groups, SB (26.11+/-7.56) was statistically superior to SE (21.12+/-4.52) and OBF (17.01+/-3.96). However, when comparisons were made among groups of ground enamel, SE (33.29+/-5.44) was significantly higher than SB (26.35+/-8.18) and OBF (17.52+/-3.46). The two-step self-etch adhesive system is a reliable alternative to etch and rinse adhesive systems on both ground and intact primary enamel.

  1. Catastrophe Bonds Structures at European Level – A Cluster Analysis Approach

    Directory of Open Access Journals (Sweden)

    Nadotti Loris Lino Maria


    Full Text Available The present paper aims at examining several characteristics of the catastrophe bonds (CB market by focusing on emblematic transactions with the objective of stressing the choices of the European-based (reinsurance groups in terms of the CB tranches structure. For the purpose of highlighting the common individualities regarding the configuration of the catastrophe bonds, there are recognized homogenous groups in terms of covered perils and size of the each CB tranche, while emphasizing some stringent aspects linked to their trigger mechanism (like the basis risk, their rating, or tenor. The research identifies several profiles regarding the structural characteristics of the CB during the entire analysed period (1999-2014 and the main periods of development of the market. Accommodating categorical and continuous data, the structural patterns are determined and analysed by applying the two-step cluster methodology.

  2. Molecular structure, intramolecular hydrogen bonding and vibrational spectral investigation of 2-fluoro benzamide--a DFT approach. (United States)

    Krishnakumar, V; Murugeswari, K; Surumbarkuzhali, N


    The FTIR and FT-Raman spectra of 2-fluoro benzamide (2FBA) have been recorded in the region 4000-400 and 4000-100 cm(-1), respectively. The structuralanalysis, hydrogen bonding, optimized geometry, frequency and intensity of the vibrational bands of 2FBA were obtained by the density functional theory (DFT) with complete relaxation in the potential energy surface using 6-31G** basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The (13)C NMR spectra have been recorded and (13)C nuclear magnetic resonance chemical shifts of the molecule were also calculated using the gauge independent atomic orbital (GIAO) method and their respective linear correlations were obtained. The electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The Mulliken charges, the values of electric dipole moment (μ) of the molecule were computed using DFT calculations. The change in electron density (ED) in the σ* antibonding orbitals and stabilization energies E(2) have been calculated by natural bond (NBO) analysis to give clear evidence of stabilization originating in the hyper conjugation of hydrogen-bonded interactions.

  3. 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: [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: [Dept. of Molecular Biology and Biotechnology, Firth Court, University of Sheffield, S10 T2N Sheffield (United Kingdom); Firdaus-Raih, Mohd, E-mail: [School of Biosciences and Biotechnology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi (Malaysia)


    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.

  4. Optimal sensors placement for monitoring a steam condenser of the distillation column using bond graph approach

    Directory of Open Access Journals (Sweden)

    Samia LATRECHE


    Full Text Available This paper deals with monitoring of a process engineering system. The steam condenser was monitored by bond graph tool. The model was constituted by nine capacitive and resistive elements which needed minimum of sensors. This method was based on Analytical Redundancy Relations which were generated from a condenser model and represented residuals. After substitution, we obtained the placement of six sensors which guaranteed the monitoring of nine components. A fault is created by the abrupt annulment of the fluid flow value provided by the source. The block diagram is elaborated on SYMBOLS software and we supervised the residuals evolution.

  5. A tutorial for understanding chemical reactivity through the valence bond approach. (United States)

    Usharani, Dandamudi; Lai, Wenzhen; Li, Chunsen; Chen, Hui; Danovich, David; Shaik, Sason


    This is a tutorial on the usage of valence bond (VB) diagrams for understanding chemical reactivity in general, and hydrogen atom transfer (HAT) reactivity in particular. The tutorial instructs the reader how to construct the VB diagrams and how to estimate HAT barriers from raw data, starting with the simplest reaction H + H2 and going all the way to HAT in the enzyme cytochrome P450. Other reactions are treated as well, and some unifying principles are outlined. The tutorial projects the unity of reactivity treatments, following Coulson's dictum "give me insight, not numbers", albeit with its modern twist: giving numbers and insight.

  6. A spectrochemometric approach to tautomerism and hydrogen-bonding in 3-acyltetronic acids (United States)

    Hofmann, Jan Philipp; Duus, Fritz; Bond, Andrew D.; Hansen, Poul Erik


    3-Acyltetronic acids bearing different 3- and 5-substituents have been examined focussing on tautomerism and inter- and intramolecular hydrogen-bonding properties of these β,β'-tricarbonyl compounds in solution as well as in the solid state. Spectroscopic methods like NMR, IR, Raman-spectroscopy as well as X-ray diffractometry and MAS-NMR for the solid state have been applied. In a solution of CDCl 3, the acids exist as cis/trans pair both involving the 3-acyl group in a ratio 60/40. The pair also involving the carbonyl group at C-4 is tautomeric and the most abundant, whereas the other isomer only shows one form with an exo-cyclic double bond. NMR and IR measurements are in agreement. In the solid state, only one of the four possible tautomers is found. DFT-calculations on the B3LYP/6-31G** level helped to verify the assignment of the IR- and NMR-spectra and yielded an estimation of the relative thermodynamic stabilities of the tautomers of several 3-acyltetronic acids. Low temperature NMR experiments gave an insight into the equilibria. Deuterium isotope effects on the 13C NMR chemical shifts have been observed for 5,5-dimethyl 3-pivaloyltetronic acid at low temperature in order to examine the fast internal equilibria.

  7. Realistic Representation of Grain Shapes in CFD--DEM Simulations of Sediment Transport: A Bonded-Sphere Approach

    CERN Document Server

    Sun, Rui


    Development of algorithms and growth of computational resources in the past decades have enabled simulations of sediment transport processes with unprecedented fidelities. The Computational Fluid Dynamics--Discrete Element Method (CFD--DEM) is one of the high-fidelity approaches, where the motions of and collisions among the sediment grains as well as their interactions with surrounding fluids are resolved. In most DEM solvers the particles are modeled as soft spheres due to computational efficiency and implementation complexity considerations, although natural sediments are usually mixture of non-spherical particles. Previous attempts to extend sphere-based DEM to treat irregular particles neglected fluid-induced torques on particles, and the method lacked flexibility to handle sediments with an arbitrary mixture of particle shapes. In this contribution we proposed a simple, efficient approach to represent common sediment grain shapes with bonded spheres, where the fluid forces are computed and applied on ea...

  8. Bonding titanium on multi-walled carbon nanotubes for hydrogen storage: An electrochemical approach

    Energy Technology Data Exchange (ETDEWEB)

    Brieno-Enriquez, K.M.; Ledesma-Garcia, J. [Centro de Investigacion y Desarrollo Tecnologico en Electroquimica, S.C., Parque Tecnologico Queretaro-Sanfandila, Pedro Escobedo, Qro, C.P. 76703 (Mexico); Perez-Bueno, J.J., E-mail: [Centro de Investigacion y Desarrollo Tecnologico en Electroquimica, S.C., Parque Tecnologico Queretaro-Sanfandila, Pedro Escobedo, Qro, C.P. 76703 (Mexico); Godinez, Luis A. [Centro de Investigacion y Desarrollo Tecnologico en Electroquimica, S.C., Parque Tecnologico Queretaro-Sanfandila, Pedro Escobedo, Qro, C.P. 76703 (Mexico); Terrones, H. [Instituto Potosino de Investigacion Cientifica y Tecnologica, Division de Materiales Avanzados, Camino a la Presa San Jose 2055, Col. Lomas 4o Seccion C.P. 78216, San Luis Potosi (Mexico); Angeles-Chavez, C. [Instituto Mexicano del Petroleo, Programa de Ingenieria Molecular, Eje Central Lazaro Cardenas 152, A.P. 14-805, 07730 Mexico D.F. (Mexico)


    This work explores the use of some procedures, involving electrochemistry, in order to bond atomic Ti on the outer surface of multi-walled carbon nanotubes (MWNTs). It is assumed that each titanium atom has the potential of host up to four hydrogen molecules and relinquish them by heated. As a way to spread and stick nanotubes on an electrode, a tested route was drying a solution with nanotubes on a glassy carbon flat electrode. The MWNTs were treated by anodic polarization in organic media. Dichloromethane was selected as the medium and titanium tetrachloride as the precursor for attaching atomic Ti onto the nanotubes. The hydrogen adsorption, estimated from voltamperometry was five times higher on Ti-MWNTs that on bare nanotubes. The use of anodic polarization during the preparation of Ti-MWNTs may represent great significance in procedure, which was manifest during the voltamperometric evaluation of samples.

  9. Characterization and intramolecular bonding patterns of busulfan: Experimental and quantum chemical approach (United States)

    Karthick, T.; Tandon, Poonam; Singh, Swapnil; Agarwal, Parag; Srivastava, Anubha


    The investigations of structural conformers, molecular interactions and vibrational characterization of pharmaceutical drug are helpful to understand their behaviour. In the present work, the 2D potential energy surface (PES) scan has been performed on the dihedral angles C6sbnd O4sbnd S1sbnd C5 and C25sbnd S22sbnd O19sbnd C16 to find the stable conformers of busulfan. In order to show the effects of long range interactions, the structures on the global minima of PES scan have been further optimized by B3LYP/6-311 ++G(d,p) method with and without empirical dispersion functional in Gaussian 09W package. The presence of n → σ* and σ → σ* interactions which lead to stability of the molecule have been predicted by natural bond orbital analysis. The strong and weak hydrogen bonds between the functional groups of busulfan were analyzed using quantum topological atoms in molecules analysis. In order to study the long-range forces, such as van der Waals interactions, steric effect in busulfan, the reduced density gradient as well as isosurface defining these interactions has been plotted using Multiwfn software. The spectroscopic characterization on the solid phase of busulfan has been studied by experimental FT-IR and FT-Raman spectra. From the 13C and 1H NMR spectra, the chemical shifts of individual C and H atoms of busulfan have been predicted. The maximum absorption wavelengths corresponding to the electronic transitions between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of busulfan have been found by UV-vis spectrum.

  10. Mechatronics by bond graphs an object-oriented approach to modelling and simulation

    CERN Document Server

    Damić, Vjekoslav


    This book presents a computer-aided approach to the design of mechatronic systems. Its subject is an integrated modeling and simulation in a visual computer environment. Since the first edition, the simulation software changed enormously, became more user-friendly and easier to use. Therefore, a second edition became necessary taking these improvements into account. The modeling is based on system top-down and bottom-up approach. The mathematical models are generated in a form of differential-algebraic equations and solved using numerical and symbolic algebra methods. The integrated approach developed is applied to mechanical, electrical and control systems, multibody dynamics, and continuous systems. .

  11. Revisiting the European sovereign bonds with a permutation-information-theory approach (United States)

    Fernández Bariviera, Aurelio; Zunino, Luciano; Guercio, María Belén; Martinez, Lisana B.; Rosso, Osvaldo A.


    In this paper we study the evolution of the informational efficiency in its weak form for seventeen European sovereign bonds time series. We aim to assess the impact of two specific economic situations in the hypothetical random behavior of these time series: the establishment of a common currency and a wide and deep financial crisis. In order to evaluate the informational efficiency we use permutation quantifiers derived from information theory. Specifically, time series are ranked according to two metrics that measure the intrinsic structure of their correlations: permutation entropy and permutation statistical complexity. These measures provide the rectangular coordinates of the complexity-entropy causality plane; the planar location of the time series in this representation space reveals the degree of informational efficiency. According to our results, the currency union contributed to homogenize the stochastic characteristics of the time series and produced synchronization in the random behavior of them. Additionally, the 2008 financial crisis uncovered differences within the apparently homogeneous European sovereign markets and revealed country-specific characteristics that were partially hidden during the monetary union heyday.

  12. Modelling of Non-Linear Pilot Disinfection Water System: A Bond Graph Approach

    Directory of Open Access Journals (Sweden)

    Naoufel ZITOUNI


    Full Text Available The ultraviolet (UV irradiations are used to solve the bacteriological problem of the drinking water quality. A discharge-gas lamp is used to produce this type of irradiation. The UV lamp is fed by photovoltaic (PV energy via electronic ballast composed by an inverter, a transformer and resonant circuit (RLC. The aim of this work is to give a useful global model of the system. In particular, we introduce the complicated UV lamp model and the water disinfection kinetics, where the radiant energy flux emitted by the discharge-gas lamp and the arc voltage are a complex functions of the current and time. This system is intended to be mainly used in rural zones, the photovoltaic modules as source of energy is an adequate solution. To optimise the power transfer from the PV array to ballast and UV lamp, a Maximum Power Point Tracking (MPPT device may be located between PV array and the loads. In this paper, we developed a bond-graph model which gives the water quality from UV flow, gas type, pressure, lamp current and geometrical characteristic. Finally reliable simulations are established and compared with experimental tests.

  13. New approach for designing single-chain magnets: organization of chains via hydrogen bonding between nucleobases. (United States)

    Zhang, Wei-Xiong; Shiga, Takuya; Miyasaka, Hitoshi; Yamashita, Masahiro


    Two one-dimensional (1D) manganese complexes, [Mn(2)(naphtmen)(2)(L)](ClO(4))·2Et(2)O·2MeOH·H(2)O (1) and [Mn(2)(naphtmen)(2)(HL)](ClO(4))(2)·MeOH (2), were synthesized by using a bridging ligand with a nucleobase moiety, 6-amino-9-β-carboxyethylpurine, and a salen-type manganese(III) dinuclear complex, [Mn(2)(naphtmen)(2)(H(2)O)(2)](ClO(4))(2) (naphtmen(2-) = N,N'-(1,1,2,2-tetramethylethylene)bis(naphthylideneiminato) dianion). In 1 and 2, the carboxylate-bridged Mn(III) dinuclear units are alternately linked by two kinds of weak Mn···O interactions into 1D chains. As a result, canted antiferromagnetic and ferromagnetic interactions are alternately present along the chains, leading to a 1D chain with non-cancellation of anisotropic spins. Since the chains connected via H-bonds between nucleobase moieties are magnetically isolated, both 1 and 2 act as single-chain magnets (SCMs). More importantly, this result shows the smaller canting angles hinder long-range ordering in favor of SCM dynamics.

  14. Solvent-induced red-shifts for the proton stretch vibrational frequency in a hydrogen-bonded complex. 1. A valence bond-based theoretical approach. (United States)

    Kiefer, Philip M; Pines, Ehud; Pines, Dina; Hynes, James T


    A theory is presented for the proton stretch vibrational frequency νAH for hydrogen (H-) bonded complexes of the acid dissociation type, that is, AH···B ⇔ A(-)···HB(+)(but without complete proton transfer), in both polar and nonpolar solvents, with special attention given to the variation of νAH with the solvent's dielectric constant ε. The theory involves a valence bond (VB) model for the complex's electronic structure, quantization of the complex's proton and H-bond motions, and a solvent coordinate accounting for nonequilibrium solvation. A general prediction is that νAH decreases with increasing ε largely due to increased solvent stabilization of the ionic VB structure A(-)···HB(+) relative to the neutral VB structure AH···B. Theoretical νAH versus 1/ε slope expressions are derived; these differ for polar and nonpolar solvents and allow analysis of the solvent dependence of νAH. The theory predicts that both polar and nonpolar slopes are determined by (i) a structure factor reflecting the complex's size/geometry, (ii) the complex's dipole moment in the ground vibrational state, and (iii) the dipole moment change in the transition, which especially reflects charge transfer and the solution phase proton potential shapes. The experimental proton frequency solvent dependence for several OH···O H-bonded complexes is successfully accounted for and analyzed with the theory.

  15. Mechatronic modeling of a 750kW fixed-speed wind energy conversion system using the Bond Graph Approach. (United States)

    Khaouch, Zakaria; Zekraoui, Mustapha; Bengourram, Jamaa; Kouider, Nourreeddine; Mabrouki, Mustapha


    In this paper, we would like to focus on modeling main parts of the wind turbines (blades, gearbox, tower, generator and pitching system) from a mechatronics viewpoint using the Bond-Graph Approach (BGA). Then, these parts are combined together in order to simulate the complete system. Moreover, the real dynamic behavior of the wind turbine is taken into account and with the new model; final load simulation is more realistic offering benefits and reliable system performance. This model can be used to develop control algorithms to reduce fatigue loads and enhance power production. Different simulations are carried-out in order to validate the proposed wind turbine model, using real data provided in the open literature (blade profile and gearbox parameters for a 750 kW wind turbine).

  16. Dynamical potential approach to dissociation of H-C bond in HCO highly excited vibration

    Institute of Scientific and Technical Information of China (English)

    Fang Chao; Wu Guo-Zhen


    The highly excited vibrational levels of HCO in the electronic ground state, X1A', are employed to determine the coefficients of an algebraic Hamiltonian, by which the dynamical potential is derived and shown to be very useful for interpreting thc intramolecular vibrational relaxation (IVR) which operates via the HCO bending motion. The IVR inhibits the dissociation of H atom and enhances the stochastic degree of dynamical character. This approach is from a global viewpoint on a series of levels classified by the polyad number which is a constant of motion in a certain dynamical domain. In this way, the seemingly complicated level structure shows very regular picture, dynamically.

  17. Conceptual chemistry approach towards the support effect in supported vanadium oxides : Valence bond calculations on the ionicity of vanadium catalysts

    NARCIS (Netherlands)

    Fievez, Tim; De Proft, Frank; Geerlings, Paul; Weckhuysen, Bert M.; Havenith, Remco W. A.


    The concept of bond ionicity, obtained via a valence bond analysis, is invoked in the interpretation of the catalytic activity of supported vanadium oxides, in analogy with previous work conducted within the framework of conceptual DFT. For a set of model clusters representing the vanadium oxide sup

  18. EOMCC over excited state Hartree-Fock solutions (ESHF-EOMCC: An efficient approach for the entire ground state potential energy curves of higher-order bonds

    Directory of Open Access Journals (Sweden)

    Y. Sajeev


    Full Text Available The equation-of-motion coupled cluster (EOMCC method based on the excited state Hartree-Fock (ESHF solutions is shown to be appropriate for computing the entire ground state potential energy curves of strongly correlated higher-order bonds. The new approach is best illustrated for the homolytic dissociation of higher-order bonds in molecules. The required multireference character of the true ground state wavefunction is introduced through the linear excitation operator of the EOMCC method. Even at the singles and doubles level of cluster excitation truncation, the nonparallelity error of the ground state potential energy curve from the ESHF based EOMCC method is small.

  19. Vibrational transitions in hydrogen bonded bimolecular complexes - A local mode perturbation theory approach to transition frequencies and intensities (United States)

    Mackeprang, Kasper; Kjaergaard, Henrik G.


    The local mode perturbation theory (LMPT) model was developed to improve the description of hydrogen bonded XH-stretching transitions, where X is typically O or N. We present a modified version of the LMPT model to extend its application from hydrated bimolecular complexes to hydrogen bonded bimolecular complexes with donors such as alcohols, amines and acids. We have applied the modified model to a series of complexes of different hydrogen bond type and complex energy. We found that the differences between local mode (LM) and LMPT calculated fundamental XH-stretching transition wavenumbers and oscillator strengths were correlated with the strength of the hydrogen bond. Overall, we have found that the LMPT model in most cases predicts transition wavenumbers within 20 cm-1 of the experimental values.

  20. Chemical bond fundamental aspects of chemical bonding

    CERN Document Server

    Frenking, Gernot


    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

  1. Approach to In- Situ Producing Reinforcing Phase Within an Active-Transient Liquid Phase Bond Seam for Aluminum Matrix Composite (United States)

    Zhang, Guifeng; Liao, Xianjin; Chen, Bo; Zhang, Linjie; Zhang, Jianxun


    To optimize the braze composition design route for aluminum matrix composite, the feasibility of in situ producing reinforcing phase within the transient liquid phase bond seam matrix, by adding active melting point increaser (MPI, e.g., Ti) together with general melting point depressant (MPD, e.g., Cu) into the interlayer, was demonstrated. For SiC p /A356 composite, by comparing the wettability, joint microstructure, joint shear strength, and fracture path for the developed Al-19Cu-1Ti, Al-19Cu, Al-33Cu-1Ti, Al-33Cu (wt pct), and commercial Cu foils as interlayer, the feasibility of in situ producing reinforcing phase within the bond seam by adding Ti was demonstrated. Especially for Al-19Cu-1Ti active braze, small and dispersed ternary aluminide of Al-Si-Ti phase was obtained within the bond seam as in situ reinforcement, leading to a favorable fracture path within SiC p /A356, not along the initial interface or within the bond seam. For the formation mechanism of the in situ reinforcing phase of MPI-containing intermetallic compound within the bond seam, a model of repeating concentration-precipitation-termination-engulfment during isothermal solidification is proposed.

  2. Investigation of Drag Force on Fibres of Bonded Spherical Elements using a Coupled CFD-DEM Approach

    DEFF Research Database (Denmark)

    Jensen, Anna Lyhne; Sørensen, Henrik; Rosendahl, Lasse Aistrup;


    are quantified. The drag coefficient on the resolved cylinder is compared to a CFD-DEM simulation of a flexible fiber made by a chain of bonded spherical discrete elements, using a free steam drag formulation on each particle. Based on the results, a drag force model can distinguish between the outermost...... can be modelled as a multi-rigid-body system using bonded spherical DEM particles. However, the flexible objects are not resolved by the CFD mesh, and therefore modelling of fluid forces on the flexible object becomes a key issue. This study investigates the modelling of fluid forces on a rigid fiber...

  3. A solution-state NMR approach to elucidating pMDI-wood bonding mechanisms in loblolly pine (United States)

    Daniel Joseph Yelle


    Solution-state NMR spectroscopy is a powerful tool for unambiguously determining the existence or absence of covalent chemical bonds between wood components and adhesives. Finely ground wood cell wall material dissolves in a solvent system containing DMSO-d6 and NMI-d6, keeping wood component polymers intact and in a near-...

  4. Direct approaches to nitriles via highly efficient nitrogenation strategy through C-H or C-C bond cleavage. (United States)

    Wang, Teng; Jiao, Ning


    Because of the importance of nitrogen-containing compounds in chemistry and biology, organic chemists have long focused on the development of novel methodologies for their synthesis. For example, nitrogen-containing compounds show up within functional materials, as top-selling drugs, and as bioactive molecules. To synthesize these compounds in a green and sustainable way, researchers have focused on the direct functionalization of hydrocarbons via C-H or C-C bond cleavage. Although researchers have made significant progress in the direct functionalization of simple hydrocarbons, direct C-N bond formation via C-H or C-C bond cleavage remains challenging, in part because of the unstable character of some N-nucleophiles under oxidative conditions. The nitriles are versatile building blocks and precursors in organic synthesis. Recently, chemists have achieved the direct C-H cyanation with toxic cyanide salts in the presence of stoichiometric metal oxidants. In this Account, we describe recent progress made by our group in nitrile synthesis. C-H or C-C bond cleavage is a key process in our strategy, and azides or DMF serve as the nitrogen source. In these reactions, we successfully realized direct nitrile synthesis using a variety of hydrocarbon groups as nitrile precursors, including methyl, alkenyl, and alkynyl groups. We could carry out C(sp(3))-H functionalization on benzylic, allylic, and propargylic C-H bonds to produce diverse valuable synthetic nitriles. Mild oxidation of C═C double-bonds and C≡C triple-bonds also produced nitriles. The incorporation of nitrogen within the carbon skeleton typically involved the participation of azide reagents. Although some mechanistic details remain unclear, studies of these nitrogenation reactions implicate the involvement of a cation or radical intermediate, and an oxidative rearrangement of azide intermediate produced the nitrile. We also explored environmentally friendly oxidants, such as molecular oxygen, to make our

  5. Bond Issues. (United States)

    Pollack, Rachel H.


    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…

  6. Identification of Disulfide Bonds in Protein Proteolytic Degradation Products Using de Novo-Protein Unique Sequence Tags Approach

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Yufeng; Tolic, Nikola; Purvine, Samuel O.; Smith, Richard D.


    Disulfide bonds are a form of posttranslational modification that often determines protein structure(s) and function(s). In this work, we report a mass spectrometry method for identification of disulfides in degradation products of proteins, and specifically endogenous peptides in the human blood plasma peptidome. LC-Fourier transform tandem mass spectrometry (FT MS/MS) was used for acquiring mass spectra that were de novo sequenced and then searched against the IPI human protein database. Through the use of unique sequence tags (UStags) we unambiguously correlated the spectra to specific database proteins. Examination of the UStags’ prefix and/or suffix sequences that contain cysteine(s) in conjunction with sequences of the UStags-specified database proteins is shown to enable the unambigious determination of disulfide bonds. Using this method, we identified the intermolecular and intramolecular disulfides in human blood plasma peptidome peptides that have molecular weights of up to ~10 kDa.

  7. Study of vibrational spectra and hydrogen bonding network in dimeric and tetrameric model of ampicillin using DFT and AIM approach (United States)

    Shukla, Anuradha; Khan, Eram; Tandon, Poonam; Sinha, Kirti


    Ampicillin is a β-lactam antibiotic that is active against both gram-positive and gram-negative bacteria and is widely used for the treatment of infections. In this work, molecular properties of ampicillin are calculated on the basis of calculations on its dimeric and tetrameric models using DFT/B3LYP/6-311G(d,p). HOMO-LUMO energy gap shows that chemical reactivity of tetrameric model of ampicillin is higher than the dimeric and monomeric model of ampicillin. To get a better understanding of intra and intermolecular bonding and interactions among bonds, NBO analysis is carried out with tetrameric model of ampicillin, and is further finalized with an 'quantum theory of atoms-in-molecules' (QTAIM) analysis. The binding energy of dimeric model of ampicillin is calculated as -26.84 kcal/mol and -29.34 kcal/mol using AIM and DFT calculations respectively. The global electrophilicity index (ω = 2.8118 eV) of tetrameric model of ampicillin shows that this behaves as a strong electrophile in comparison to dimeric and monomeric model of ampicillin. The FT-Raman and FT-IR spectra were recorded in the solid phase, and interpreted in terms of potential energy distribution analysis. A collective theoretical and experimental vibrational analysis approves the presence of hydrogen bonds in the ampicillin molecule.

  8. Development of simulation approach for two-dimensional chiral molecular self-assembly driven by hydrogen bond at the liquid/solid interface (United States)

    Qin, Yuan; Yao, Man; Hao, Ce; Wan, Lijun; Wang, Yunhe; Chen, Ting; Wang, Dong; Wang, Xudong; Chen, Yonggang


    Two-dimensional (2D) chiral self-assembly system of 5-(benzyloxy)-isophthalic acid derivative/(S)-(+)-2-octanol/highly oriented pyrolytic graphite was studied. A combined density functional theory/molecular mechanics/molecular dynamics (DFT/MM/MD) approach for system of 2D chiral molecular self-assembly driven by hydrogen bond at the liquid/solid interface was thus proposed. Structural models of the chiral assembly were built on the basis of scanning tunneling microscopy (STM) images and simplified for DFT geometry optimization. Merck Molecular Force Field (MMFF) was singled out as the suitable force field by comparing the optimized configurations of MM and DFT. MM and MD simulations for hexagonal unit model which better represented the 2D assemble network were then preformed with MMFF. The adhesion energy, evolution of self-assembly process and characteristic parameters of hydrogen bond were obtained and analyzed. According to the above simulation, the stabilities of the clockwise and counterclockwise enantiomorphous networks were evaluated. The calculational results were supported by STM observations and the feasibility of the simulation method was confirmed by two other systems in the presence of chiral co-absorbers (R)-(-)-2-octanol and achiral co-absorbers 1-octanol. This theoretical simulation method assesses the stability trend of 2D enantiomorphous assemblies with atomic scale and can be applied to the similar hydrogen bond driven 2D chirality of molecular self-assembly system.

  9. An analysis of formic acid decomposition on metal surfaces by the bond-order-conservation-Morse-potential approach (United States)

    Shustorovich, Evgeny; Bell, Alexis T.


    The bond-order-conservation-Morse-potential method, extended to treat the heat of chemisorption of bidentate species and of molecular radicals, has been used to analyze the energetics of formic acid decomposition at low coverages on Ag(111), Ni(111), and Fe/W(110) surfaces. These calculations project that on all three surfaces formate species are produced, with a parallel formation of formyl plus hydroxyl species on Ni and Fe/W. Bidentate coordination of formate species is preferred over monodentate coordination, the energy difference increasing in the order Ag < Ni < Fe/W. The decomposition of formate species leads to atomic hydrogen and CO 2 on Ag, whereas on Ni and especially on Fe/W formate decomposition leads mainly to atomic oxygen and formyl species, the latter of which decomposes practically without activation to CO and atomic hydrogen. The findings of this study are in general agreement with experimental observation.

  10. Performance of an integrated approach for prediction of bond dissociation enthalpies of phenols extracted from ginger and tea (United States)

    Nam, Pham Cam; Chandra, Asit K.; Nguyen, Minh Tho


    Integration of the (RO)B3LYP/6-311++G(2df,2p) with the PM6 method into a two-layer ONIOM is found to produce reasonably accurate BDE(O-H)s of phenolic compounds. The chosen ONIOM model contains only two atoms of the breaking bond as the core zone and is able to provide reliable evaluation for BDE(O-H) for phenols and tocopherol. Deviation of calculated values from experiment is ±(1-2) kcal/mol. BDE(O-H) of several curcuminoids and flavanoids extracted from ginger and tea are computed using the proposed model. The BDE(O-H) values of enol curcumin and epigallocatechin gallate are predicted to be 83.3 ± 2.0 and 76.0 ± 2.0 kcal/mol, respectively.

  11. Impact of deformation energy on the hydrogen bonding interactions in gas phase 3-X catechol ⋯ H2O complexes (X = H, F, Cl, Br): The effect of approach of a water molecule (United States)

    Deb, Debojit Kumar; Sarkar, Biplab


    The conformations and nature of hydrogen bonding interactions for 3-X catechol ⋯ H2O (X = H, F, Cl, Br) has been investigated by ab initio MP2, CCSD(T), and density functional B3LYP, wB97XD and M06-2X methods. The changes in interaction energies due to deformation of the structures has been studied in detail. The intra- and intermolecular hydrogen bonding interactions due to the different direction of approach of water molecule have been discussed. A detailed natural bond orbital (NBO) analysis and the symmetry-adapted perturbation theory (SAPT) based energy decomposition analysis has been carried out to elucidate interaction strength and properties in these hydrogen bonded systems. The charge transfer percentage (CTP) has been derived which will be universally useful for correlating binding energy, deformation energy and the geometrical parameters such as angles, bond lengths, etc. for other systems as well.

  12. Chemical bond approach to optical properties of some flash evaporated Se100-XSbX chalcogenide alloys (United States)

    Muiva, C. M.; Sathiaraj, T. S.; Mwabora, J. M.


    Amorphous thin films of Se100 - XSbX (X = 1, 5, 10, 15 and 20) were synthesized by flash evaporation of the premelt quenched bulk samples. The optical properties were investigated from spectrophotometric measurements in the UV-VIS-NIR spectral region using Swanepoel's standard envelope method and related techniques. The optical band gap energy (Egopt) was evaluated from the Wemple-Didomenico (WDD) single oscillator model and Tauc's extrapolation method in the region where the absorption coefficient, α ≥ 104 cm-1. The observed values of Egopt and oscillator energy Eo were found to decrease monotonously with increasing Sb additive. The complex dielectric constant (ɛ), Urbach energy (Eu), optical conductivity (σ), plasma frequency (ωp) and lattice dielectric constant (ɛL) were deduced for each alloy composition. The complex refractive index (n) fitted well to Sellmeier function which can allow extrapolation of n outside the measured spectral range. The observed changes in optical parameters with Sb content were explained on the basis of increased defect states and changes in cohesive energy indicators (average heat of atomization (Hs), mean coordination number and average single bond energy (Hs/).

  13. Reactive force field simulation of proton diffusion in BaZrO{sub 3} using an empirical valence bond approach

    Energy Technology Data Exchange (ETDEWEB)

    Raiteri, Paolo; Gale, Julian D [Nanochemistry Research Institute, Department of Chemistry, Curtin University, GPO Box 1987, Perth, WA 6845 (Australia); Bussi, Giovanni, E-mail:, E-mail: [Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, 34136 Trieste (Italy)


    A new reactive force field to describe proton diffusion within the solid oxide fuel cell material BaZrO{sub 3} has been derived. Using a quantum mechanical potential energy surface, the parameters of an interatomic potential model to describe hydroxyl groups within both pure and yttrium-doped BaZrO{sub 3} have been determined. Reactivity is then incorporated through the use of the empirical valence bond model. Molecular dynamics simulations (EVB-MD) have been performed to explore the diffusion of hydrogen using a stochastic thermostat and barostat whose equations are extended to the isostress-isothermal ensemble. In the low concentration limit, the presence of yttrium is found not to significantly influence the diffusivity of hydrogen, despite the proton having a longer residence time at oxygen adjacent to the dopant. This lack of influence is due to the fact that trapping occurs infrequently, even when the proton diffuses through octahedra adjacent to the dopant. The activation energy for diffusion is found to be 0.42 eV, in good agreement with experimental values, though the prefactor is slightly underestimated.

  14. Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functional Theory with Single- and Multireference Correlation Consistent Composite Approaches. (United States)

    Tekarli, Sammer M; Williams, T Gavin; Cundari, Thomas R


    The kinetics and thermodynamics of copper-mediated nitrene insertion into C-H and H-H bonds (the former of methane) have been studied using several levels of theory: B3LYP/6-311++G(d,p), B97-1/cc-pVTZ, PBE1KCIS/cc-pVTZ, and ccCA (correlation consistent Composite Approach). The results show no significant difference among the DFT methods. All three DFT methods predict the ground state of the copper-nitrene model complex, L'Cu(NH), to be a triplet, while single reference ccCA predicts the singlet to be the ground state. The contributions to the total ccCA energy indicate that the singlet state is favored at the MP2/CBS level of theory, while electron correlation beyond this level (CCSD(T)) favors a triplet state, resulting in a close energetic balance between the two states. A multireference ccCA method is applied to the nitrene active species and supports the assignment of a singlet ground state. In general, the largest difference in the model reaction cycles between DFT and ccCA methods is for processes involving radicals and bond dissociation.

  15. Bond Boom

    Institute of Scientific and Technical Information of China (English)


    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.

  16. Bond Boom

    Institute of Scientific and Technical Information of China (English)


    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:

  17. Bond Growth under Temperature Gradient.

    Directory of Open Access Journals (Sweden)

    P.K. Satyawali


    Full Text Available Grain and bond growth for dry snow are determined by the distribution of temperature andtemperature gradient in the snow matrix. From the standpoint of particle approach and based oncubic packing structure, a bond growth model has been developed for TG metamorphism. The paper.highlights the importance of bond formation and its effect on snow viscosity and finally on the rateof settlement. This is very important for developing a numerical snow pack model if microstructureis considered to be a basic parameter. A few experiments have been carried out to validate bond formation under temperature gradient.

  18. A CAD/CAM Zirconium Bar as a Bonded Mandibular Fixed Retainer: A Novel Approach with Two-Year Follow-Up

    Directory of Open Access Journals (Sweden)

    Maen Zreaqat


    Full Text Available Stainless steel alloys containing 8% to 12% nickel and 17% to 22% chromium are generally used in orthodontic appliances. A major concern has been the performance of alloys in the environment in which they are intended to function in the oral cavity. Biodegradation and metal release increase the risk of hypersensitivity and cytotoxicity. This case report describes for the first time a CAD/CAM zirconium bar as a bonded mandibular fixed retainer with 2-year follow-up in a patient who is subjected to long-term treatment with fixed orthodontic appliance and suspected to have metal hypersensitivity as shown by the considerable increase of nickel and chromium concentrations in a sample of patient’s unstimulated saliva. The CAD/CAM design included a 1.8 mm thickness bar on the lingual surface of lower teeth from canine to canine with occlusal rests on mesial side of first premolars. For better retention, a thin layer of feldspathic ceramic was added to the inner surface of the bar and cemented with two dual-cured cement types. The patient’s complaint subsided 6 weeks after cementation. Clinical evaluation appeared to give good functional value where the marginal fit of digitized CAD/CAM design and glazed surface offered an enhanced approach of fixed retention.

  19. Photoinduced hydrogen-bonding dynamics. (United States)

    Chu, Tian-Shu; Xu, Jinmei


    Hydrogen bonding dynamics has received extensive research attention in recent years due to the significant advances in femtolaser spectroscopy experiments and quantum chemistry calculations. Usually, photoexcitation would cause changes in the hydrogen bonding formed through the interaction between hydrogen donor and acceptor molecules on their ground electronic states, and such transient strengthening or weakening of hydrogen bonding could be crucial for the photophysical transformations and the subsequent photochemical reactions that occurred on a time scale from tens of femtosecond to a few nanoseconds. In this article, we review the combined experimental and theoretical studies focusing on the ultrafast electronic and vibrational hydrogen bonding dynamics. Through these studies, new mechanisms and proposals and common rules have been put forward to advance our understanding of the hydrogen bondings dynamics in a variety of important photoinduced phenomena like photosynthesis, dual fluorescence emission, rotational reorientation, excited-state proton transfer and charge transfer processes, chemosensor fluorescence sensing, rearrangements of the hydrogen-bond network including forming and breaking hydrogen bond in water. Graphical Abstract We review the recent advances on exploring the photoinduced hydrogen bonding dynamics in solutions through a joint approach of laser spectroscopy and theoretical calculation. The reviewed studies have put forward a new mechanism, new proposal, and new rule for a variety of photoinduced phenomena such as photosynthesis, dual fluorescence emission, rotational reorientation, excited-state proton transfer and charge transfer, chemosensor fluorescence sensing, and rearrangements of the hydrogen-bond network in water.

  20. Quantum Confinement in Hydrogen Bond

    CERN Document Server

    Santos, Carlos da Silva dos; Ricotta, Regina Maria


    In this work, the quantum confinement effect is proposed as the cause of the displacement of the vibrational spectrum of molecular groups that involve hydrogen bonds. In this approach the hydrogen bond imposes a space barrier to hydrogen and constrains its oscillatory motion. We studied the vibrational transitions through the Morse potential, for the NH and OH molecular groups inside macromolecules in situation of confinement (when hydrogen bonding is formed) and non-confinement (when there is no hydrogen bonding). The energies were obtained through the variational method with the trial wave functions obtained from Supersymmetric Quantum Mechanics (SQM) formalism. The results indicate that it is possible to distinguish the emission peaks related to the existence of the hydrogen bonds. These analytical results were satisfactorily compared with experimental results obtained from infrared spectroscopy.

  1. Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3,6-dichloro-4-methylpyridazine and 3,6-dichloropyridazine-4-carboxylic acid by dft approach. (United States)

    Prabavathi, N; Senthil Nayaki, N; Venkatram Reddy, B


    Vibrational spectral analysis of the molecules 3,6-dichloro-4-methylpyridazine (DMP) and 3,6-dichloropyridazine-4-carboxylic acid (DPC) was carried out using FT-IR and FT-Raman spectroscopic techniques. The molecular structure and vibrational spectra of DMP and DPC were obtained by the density functional theory (DFT) method, using B3LYP functional, with 6-311++G(d,p) basis set. A detailed interpretation of the Infrared and Raman spectra of the two molecules were reported based on potential energy distribution (PED). The theoretically predicted FTIR and FT-Raman spectra of the titled molecules have been simulated and were compared with the experimental spectra. Determination of electric dipole moment (μ) and hyperpolarizability β0 helps to study the non-linear optical (NLO) behavior of DMP and DPC. Stability of the molecules arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. (13)C and (1)H NMR spectra were recorded and (13)C and (1)H NMR chemical shifts of the molecules were calculated using the gauge independent atomic orbital (GIAO) method. UV-visible spectrum of the compounds was also recorded in the region 200-1100 nm and electronic properties, HOMO (Highest Occupied Molecular Orbitals) and LUMO (Lowest Unoccupied Molecular Orbitals) energies were measured by time-dependent TD-DFT approach. Charge density distribution and site of chemical reactivity of the molecule have been studied by mapping electron density isosurface with molecular electrostatic potential (MESP). Copyright © 2014 Elsevier B.V. All rights reserved.

  2. The chemisorptive bond basic concepts

    CERN Document Server

    Clark, Alfred


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

  3. Understanding Bonds - Denmark

    DEFF Research Database (Denmark)

    Rimmer, Nina Røhr


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

  4. An analysis of methanol synthesis from CO and CO 2 on Cu and Pd surfaces by the bond-order-conservation-Morse-potential approach (United States)

    Shustorovich, Evgeny; Bell, Alexis T.


    The mechanisms of methanol synthesis from CO and CO 2 on Cu(111) and Pd(111) have been analyzed using the BOC-MP (bond-order-conservation-Morse-potential) approach. The analysis was based on calculations of the heats of chemisorption, Q, for all adsorbed species and the activation barriers, Δ E∗, for all elementary reactions believed to be involved in the synthesis of methanol from CO and CO 2. The relevant experimental values of Q and Δ E∗, although scarce, agree well with the BOC-MP estimates. The formyl and formate routes to methanol were compared. On Cu(111), the activation barrier for hydrogenation of CO s to HCO s is found to be much larger than that for the desorption of CO s, which makes formyl formation non-competitive. By contrast, on Pd(111) the two barriers are calculated to be practically equal, making it very likely that formyl groups are formed. In the presence of OH s groups, formate formation via the reaction CO s + OH s → HCOO s is found to have a low activation barrier, particularly on Cu(111), where the formate route to methanol is preferred. The rate determining step in this case is projected to be the hydrogenolysis of formate groups to form formaldehyde and atomic oxygen. On Cu(111) the formate route also appears to be efficient for the hydrogenation of CO 2 to methanol, since the activation barrier for H s + CO 2,s → HCOO s is calculated to be smaller than that for desorption of CO 2,s. The reverse is true for Pd(111), which makes the formate route to methanol energetically unfavorable in this case. The mechanism of the WGS reaction has also been considered. It appears that the reaction does not proceed via the formate intermediate, and the rate-determining step for this reaction is projected to be the dissociation of water. On Cu(111), the reverse WGS reaction is found to be competitive with methanol formation. The BOC-MP projections are generally consistent with the observed features of hydrogenation of CO and CO 2 on Cu and Pd

  5. Cross Shear Roll Bonding

    DEFF Research Database (Denmark)

    Bay, Niels; Bjerregaard, Henrik; Petersen, Søren. B;


    The present paper describes an investigation of roll bonding an AlZn alloy to mild steel. Application of cross shear roll bonding, where the two equal sized rolls run with different peripheral speed, is shown to give better bond strength than conventional roll bonding. Improvements of up to 20......-23% in bond strength are found and full bond strength is obtained at a reduction of 50% whereas 65% is required in case of conventional roll bonding. Pseudo cross shear roll bonding, where the cross shear effect is obtained by running two equal sized rolls with different speed, gives the same results....

  6. Study on the covalence of Cu and chemical bonding in an inorganic fullerene-like molecule, [CuCl]20[Cp*FeP5]12[Cu-(CH3CN)2+Cl-]5, by a density functional approach

    Institute of Scientific and Technical Information of China (English)

    WANG Bingwu; XU Guangxian; CHEN Zhida


    The electronic structure and chemical bonding in a recently synthesized inorganic fullerene-like molecule, {[CuCl]20[Cp*FeP5]12 [Cu(CH3CN)+2Cl-]5}, has been studied by a density functional approach. Geometrical optimization of the three basic structural units of the molecule is performed with Amsterdam Density Functional Program. The results are in agreement with the experiment. Localized MO's obtained by Boys-Foster method give a clear picture of the chemical bonding in this molecule. The reason why CuCl can react with Cp*FeP5 in solvent CH3CN to form the fullerene-like molecule is explained in terms of the soft-hard Lewis acid base theory and a new concept of covalence.

  7. Description of molecular dynamics in intense laser fields by the time-dependent adiabatic state approach: application to simultaneous two-bond dissociation of CO2 and its control. (United States)

    Sato, Yukio; Kono, Hirohiko; Koseki, Shiro; Fujimura, Yuichi


    We theoretically investigated the dynamics of structural deformations of CO(2) and its cations in near-infrared intense laser fields (approximately 10(15) W cm(-2)) by using the time-dependent adiabatic state approach. To obtain "field-following" adiabatic potentials for nuclear dynamics, the electronic Hamiltonian including the interaction with the instantaneous laser electric field is diagonalized by the multiconfiguration self-consistent-field molecular orbital method. In the CO(2) and CO(2+) stages, ionization occurs before the field intensity becomes high enough to deform the molecule. In the CO(2)(2+) stage, simultaneous symmetric two-bond stretching occurs as well as one-bond stretching. Two-bond stretching is induced by an intense field in the lowest time-dependent adiabatic state |1> of CO(2)(2+), and this two-bond stretching is followed by the occurrence of a large-amplitude bending motion mainly in the second-lowest adiabatic state |2> nonadiabatically created at large internuclear distances by the field from |1>. It is concluded that the experimentally observed stretched and bent structure of CO(2)(3+) just before Coulomb explosions originates from the structural deformation of CO(2)(2+). We also show in this report that the concept of "optical-cycle-averaged potential" is useful for designing schemes to control molecular (reaction) dynamics, such as dissociation dynamics of CO(2), in intense fields. The present approach is simple but has wide applicability for analysis and prediction of electronic and nuclear dynamics of polyatomic molecules in intense laser fields.

  8. Wire bonding in microelectronics

    CERN Document Server

    Harman, George G


    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...

  9. TBAI-Catalyzed/Water-Assisted Double C-S Bond Formations: An Efficient Approach to Sulfides through Metal-Free Three-Component Reactions. (United States)

    Chu, Xue-Qiang; Xu, Xiao-Ping; Ji, Shun-Jun


    An aqueous catalytic method for double C-S bond formations that involves alcohol derivatives, organic halides, and sodium thiosulfate has been developed. A diverse range of functionalized sulfides, including pharmaceutical and biological derivatives, can be obtained in an efficient and eco-friendly manner under air. The mechanistic studies revealed that this tetrabutylammonium-iodide-catalyzed/water-assisted reaction generated a mercaptan species as the key intermediate. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Numerical approach of the bond stress behavior of steel bars embedded in self-compacting concrete and in ordinary concrete using beam models

    Directory of Open Access Journals (Sweden)

    F.M. Almeida Filho

    Full Text Available The present study evaluates the bond behavior between steel bars and concrete by means of a numerical analysis based on Finite Element Method. Results of a previously conducted experimental program on reinforced concrete beams subjected to monotonic loading are also presented. Two concrete types, self-compacting concrete and ordinary concrete, were considered in the study. Non-linear constitutive relations were used to represent concrete and steel in the proposed numerical model, aiming to reproduce the bond behavior observed in the tests. Experimental analysis showed similar results for the bond resistances of self-compacting and ordinary concrete, with self-compacting concrete presenting a better performance in some cases. The results given by the numerical modeling showed a good agreement with the tests for both types of concrete, especially in the pre-peak branch of the load vs. slip and load vs. displacement curves. As a consequence, the proposed numerical model could be used to estimate a reliable development length, allowing a possible reduction of the structure costs.

  11. Emphasizing the Significance of Electrostatic Interactions in Chemical Bonding (United States)

    Venkataraman, Bhawani


    This paper describes a pedagogical approach to help students understand chemical bonding by emphasizing the importance of electrostatic interactions between atoms. The approach draws on prior studies that have indicated many misconceptions among students in understanding the nature of the chemical bond and energetics associated with bond formation…

  12. Polymer Soft-Landing Isolation of Acetylene on Polystyrene and Poly(vinylpyridine): A Novel Approach to Probing Hydrogen Bonding in Polymers. (United States)

    Li, Yike; Samet, Cindy


    Hydrogen-bonded complexes of acetylene (Ac) with the polymers polystyrene (PS), poly(4-vinylpyridine) (P4VP), and poly(2-vinylpyridine) (P2VP) have been characterized for the first time at 16 K in a "polymer soft-landing isolation" experiment which is being pioneered in our research laboratory. In particular, changes in vibrational modes of Ac provide ample evidence for hydrogen-bonded complexes between Ac and the phenyl groups of PS or the pyridyl groups of P4VP and P2VP. With PS, the proton on the top Ac molecule of the classic T-shaped Ac dimer interacts with the π cloud of the benzene (Bz) ring to form a C-H---π interaction, while the π cloud of the lower Ac forms a second C-H---π interaction with a proton on the Bz ring. An analogous (ring)1-(Ac)2 double interaction occurs between an Ac dimer and the pyridine (Pyr) rings on both P2VP and P4VP, yielding a C-H---N and C-H---π interaction. With P4VP and P2VP a second bridged (ring)2-(Ac)2 product is formed, with the Ac dimer forming nearly collinear C-H---N hydrogen bonds to adjacent Pyr rings. On P2VP this bridged product is the only one after extensive annealing. These complexes in which Ac acts as both proton donor and acceptor have not previously been observed in conventional matrix isolation experiments. This study is the second from our laboratory employing this method, which represents a slight modification of the traditional matrix isolation technique.

  13. Bond Operator Mean Field Approach to the Magnetization Plateaux in Quantum Antiferromagnets —Application to the S=1/2 Coupled Dimerized Zigzag Heisenberg Chains— (United States)

    Hida, Kazuo; Shiino, Masaru; Chen, Wei


    The magnetization plateaux in two dimensionally coupled S=1/2 dimerized zigzag Heisenberg chains are investigated by means of the bond operator mean field approximation. In the absence of the interchain coupling, this model is known to have a plateau at half of the saturation magnetization accompanied by the spontaneous translational symmetry breakdown. The parameter regime in which the plateau appears is reproduced well within the present approximation. In the presence of the interchain coupling, this plateau is shown to be suppressed. This result is also supported by the numerical diagonalization calculation.

  14. Organocatalysis by hydrogen-bonding: a new approach to controlled/living polymerization of α-amino acid N-carboxyanhydrides

    KAUST Repository

    Zhao, Wei


    A new method, based on hydrogen-bonding organocatalysis, was developed to achieve living ring-opening polymerization of N-carboxyanhydride of α-amino acids using aminoalcohols as initiators in the presence of N,N′-bis[3,5-bis(trifluoromethyl)phenyl]thiourea (TU-S). The thiourea provides, through hydrogen bonding, simultaneous activation of NCA monomers/reversible deactivation of polymer chain-ends/silencing of the tertiary amine and thus allows the polymerization to proceed in a highly controllable mode. For example, by using N,N-dimethyl ethanolamine (DMEA), as an initiator in the presence of TU-S, a series of well-defined linear polypeptides with differently designed Mns (3.01 × 104-18.10 × 104) and low PDI values (1.02-1.05) were successfully synthesized. This general strategy was also extended to the synthesis of well-defined di- and multi-armed polypeptides by using di-, tri-, or tetra-aminoalcohol initiators (methyldiethanolamine (MDEA), triethanolamine (TEA) or N,N,N′,N′-tetrakis(2-hydroxyethyl)ethylenediamine (THEED)) in the presence of TU-S. © The Royal Society of Chemistry 2015.

  15. Comprehensive analysis of individual pulp fiber bonds quantifies the mechanisms of fiber bonding in paper (United States)

    Hirn, Ulrich; Schennach, Robert


    The process of papermaking requires substantial amounts of energy and wood consumption, which contributes to larger environmental costs. In order to optimize the production of papermaking to suit its many applications in material science and engineering, a quantitative understanding of bonding forces between the individual pulp fibers is of importance. Here we show the first approach to quantify the bonding energies contributed by the individual bonding mechanisms. We calculated the impact of the following mechanisms necessary for paper formation: mechanical interlocking, interdiffusion, capillary bridges, hydrogen bonding, Van der Waals forces, and Coulomb forces on the bonding energy. Experimental results quantify the area in molecular contact necessary for bonding. Atomic force microscopy experiments derive the impact of mechanical interlocking. Capillary bridges also contribute to the bond. A model based on the crystal structure of cellulose leads to values for the chemical bonds. In contrast to general believe which favors hydrogen bonding Van der Waals bonds play the most important role according to our model. Comparison with experimentally derived bond energies support the presented model. This study characterizes bond formation between pulp fibers leading to insight that could be potentially used to optimize the papermaking process, while reducing energy and wood consumption.

  16. Two Comments on Bond Angles (United States)

    Glaister, P.


    Tetrahedral Bond Angle from Elementary Trigonometry The alternative approach of using the scalar (or dot) product of vectors enables the determination of the bond angle in a tetrahedral molecule in a simple way. There is, of course, an even more straightforward derivation suitable for students who are unfamiliar with vectors, or products thereof, but who do know some elementary trigonometry. The starting point is the figure showing triangle OAB. The point O is the center of a cube, and A and B are at opposite corners of a face of that cube in which fits a regular tetrahedron. The required bond angle alpha = AÔB; and using Pythagoras' theorem, AB = 2(square root 2) is the diagonal of a face of the cube. Hence from right-angled triangle OEB, tan(alpha/2) = (square root 2) and therefore alpha = 2tan-1(square root 2) is approx. 109° 28' (see Fig. 1).

  17. Bond percolation on multiplex networks

    CERN Document Server

    Hackett, A; Gómez, S; Arenas, A; Gleeson, J P


    We present an analytical approach for bond percolation on multiplex networks and use it to determine the expected size of the giant connected component and the value of the critical bond occupation probability in these networks. We advocate the relevance of these tools to the modeling of multilayer robustness and contribute to the debate on whether any benefit is to be yielded from studying a full multiplex structure as opposed to its monoplex projection, especially in the seemingly irrelevant case of a bond occupation probability that does not depend on the layer. Although we find that in many cases the predictions of our theory for multiplex networks coincide with previously derived results for monoplex networks, we also uncover the remarkable result that for a certain class of multiplex networks, well described by our theory, new critical phenomena occur as multiple percolation phase transitions are present. We provide an instance of this phenomenon in a multipex network constructed from London rail and Eu...

  18. A Green Approach to the Synthesis of α-Amino Phosphonate in Water Medium: Carbene Insertion into the N-H Bond by Cu(I) Catalyst. (United States)

    Ramakrishna, Kankanala; Thomas, Jisha Mary; Sivasankar, Chinnappan


    Synthesis of amino phosphonates is more important owing to their significant applications in the biological systems. There are few methods already known in the literature to make these molecules; however, known methods have their own disadvantages. In this regard, synthesis of different kinds of amino phosphonates have been achieved via phosphonate substituted carbene insertion into the N-H bond of aniline catalyzed by readily available copper salt under mild reaction conditions in water. In order to find an efficient catalyst for carbene insertion reaction in neat water, a large number of transition metal catalysts were screened, and we found that the [Cu(CH3CN)4]ClO4 was the best catalyst under employed reaction conditions. Using this environmentally benign methodology (copper catalyzed reaction in water), a large number of biologically important amino phosphonates have been synthesized, isolated (37 examples), and characterized using standard analytical and spectroscopic techniques.

  19. Dielectric relaxations of poly(acrylic acid)-graft-poly(ethylene oxide) aqueous solution: Analysis coupled with scaling approach and hydrogen-bonding complex (United States)

    Li, Jingliang; Zhao, Kongshuang; Liu, Chunyan


    Dielectric properties of poly(acrylic acid)-graft-poly(ethylene oxide) (PAA-g-PEO) aqueous solution were measured as a function of concentration and temperature over a frequency range of 40 Hz to 110 MHz. After subtracting the contribution of electrode polarization, three relaxation processes were observed at about 20 kHz, 220 kHz, and 4 MHz, and they are named low-, mid- and high-frequency relaxation, respectively. The relaxation parameters of these three relaxations (dielectric increment Δɛ and relaxation time τ) showed scaling relations with the polyelectrolyte concentration. The mechanisms of the three relaxations were concluded in light of the scaling theory: The relaxations of low- and mid frequency were attributed to the fluctuation of condensed counterions, while the high-frequency relaxation was ascribed to the fluctuation of free counterions. Based on the dielectric measurements of varying temperatures, the thermodynamic parameters (enthalpy change ΔH and entropy change ΔS) of the three relaxations were calculated and these relaxation processes were also discussed from the microscopic thermodynamical view. In addition, the impacts of PEO side chains on the conformation of PAA-g-PEO chains were discussed. PEO side chains greatly strengthen the hydrogen-bonding interactions between PAA-g-PEO chains, resulting in the chains overlapping at a very low concentration and the formation of a hydrogen-bonding complex. Some physicochemical parameters of PAA-g-PEO molecules were calculated, including the overlap concentration, the effective charge of the chain, the friction coefficient, and the diffusion coefficient of hydrogen counterions.

  20. Bonding with Your Baby (United States)

    ... in infant massage in your area. Breastfeeding and bottle-feeding are both natural times for bonding. Infants respond ... activities include: participating together in labor and delivery feeding ( breast or bottle ); sometimes dad forms a special bond with baby ...

  1. Bond percolation in films (United States)

    Korneta, W.; Pytel, Z.


    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.

  2. Acrylic mechanical bond tests

    Energy Technology Data Exchange (ETDEWEB)

    Wouters, J.M.; Doe, P.J.


    The tensile strength of bonded acrylic is tested as a function of bond joint thickness. 0.125 in. thick bond joints were found to posses the maximum strength while the acceptable range of joints varied from 0.063 in. to almost 0.25 in. Such joints are used in the Sudbury Neutrino Observatory.

  3. Hydrogen bonding motifs in a hydroxy-bisphosphonate moiety: revisiting the problem of hydrogen bond identification. (United States)

    Ashouri, Mitra; Maghari, Ali; Karimi-Jafari, M H


    Bisphosphonates are important therapeutic agents in bone-related diseases and exhibit complex H-bonding networks. To assess the role of H-bonds in biophosphonate stability, a full conformational search was performed for methylenebisphosphonate (MBP) and 1-hydroxyethylidene-1,1-diphosphonate (HEDP) using the MP2 method in conjunction with the continuum solvation model. The most stable structures and their equilibrium populations were analyzed at two protonation states via assignment of H-bonding motifs to each conformer. Geometrical and topological approaches for the identification and characterization of H-bonds were compared with each other, and some of the important correlations between H-bond features were described over the entire conformational space of a hydroxy-bisphosphonate moiety. The topologically derived H-bond energy obtained from the local density of potential energy at bond critical points shows consistent correlations with other measures such as H-bond frequency shift. An inverse power form without an intercept predicts topological H-bond energies from hydrogen-acceptor distances with an RMS error of less than 1 kcal mol(-1). The consistency of this measure was further checked by building a model that reasonably reproduces the relative stabilities of different conformers from their hydrogen-acceptor distances. In all systems, the predictions of this model are improved by the consideration of weak H-bonds that have no bond critical point.

  4. A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction (United States)

    Chatterjee, Koushik; Pastorczak, Ewa; Jawulski, Konrad; Pernal, Katarzyna


    A perfect-pairing generalized valence bond (GVB) approximation is known to be one of the simplest approximations, which allows one to capture the essence of static correlation in molecular systems. In spite of its attractive feature of being relatively computationally efficient, this approximation misses a large portion of dynamic correlation and does not offer sufficient accuracy to be generally useful for studying electronic structure of molecules. We propose to correct the GVB model and alleviate some of its deficiencies by amending it with the correlation energy correction derived from the recently formulated extended random phase approximation (ERPA). On the examples of systems of diverse electronic structures, we show that the resulting ERPA-GVB method greatly improves upon the GVB model. ERPA-GVB recovers most of the electron correlation and it yields energy barrier heights of excellent accuracy. Thanks to a balanced treatment of static and dynamic correlation, ERPA-GVB stays reliable when one moves from systems dominated by dynamic electron correlation to those for which the static correlation comes into play.

  5. Halogen bonds in crystal engineering: like hydrogen bonds yet different. (United States)

    Mukherjee, Arijit; Tothadi, Srinu; Desiraju, Gautam R


    The halogen bond is an attractive interaction in which an electrophilic halogen atom approaches a negatively polarized species. Short halogen atom contacts in crystals have been known for around 50 years. Such contacts are found in two varieties: type I, which is symmetrical, and type II, which is bent. Both are influenced by geometric and chemical considerations. Our research group has been using halogen atom interactions as design elements in crystal engineering, for nearly 30 years. These interactions include halogen···halogen interactions (X···X) and halogen···heteroatom interactions (X···B). Many X···X and almost all X···B contacts can be classified as halogen bonds. In this Account, we illustrate examples of crystal engineering where one can build up from previous knowledge with a focus that is provided by the modern definition of the halogen bond. We also comment on the similarities and differences between halogen bonds and hydrogen bonds. These interactions are similar because the protagonist atoms-halogen and hydrogen-are both electrophilic in nature. The interactions are distinctive because the size of a halogen atom is of consequence when compared with the atomic sizes of, for example, C, N, and O, unlike that of a hydrogen atom. Conclusions may be drawn pertaining to the nature of X···X interactions from the Cambridge Structural Database (CSD). There is a clear geometric and chemical distinction between type I and type II, with only type II being halogen bonds. Cl/Br isostructurality is explained based on a geometric model. In parallel, experimental studies on 3,4-dichlorophenol and its congeners shed light on the nature of halogen···halogen interactions and reveal the chemical difference between Cl and Br. Variable temperature studies also show differences between type I and type II contacts. In terms of crystal design, halogen bonds offer a unique opportunity in the strength, atom size and interaction gradation; this may be

  6. Molecular docking, TG/DTA, molecular structure, harmonic vibrational frequencies, natural bond orbital and TD-DFT analysis of diphenyl carbonate by DFT approach (United States)

    Xavier, S.; Periandy, S.; Carthigayan, K.; Sebastian, S.


    Vibrational spectral analysis of Diphenyl Carbonate (DPC) is carried out by using FT-IR and FT-Raman spectroscopic techniques. It is found that all vibrational modes are in the expected region. Gaussian computational calculations were performed using B3LYP method with 6-311++G (d, p) basis set. The computed geometric parameters are in good agreement with XRD data. The observation shows that the structure of the carbonate group is unsymmetrical by ∼5° due to the attachment of the two phenyl rings. The stability of the molecule arising from hyperconjugative interaction and charge delocalization are analyzed by Natural Bond Orbital (NBO) study and the results show the lone pair transition has higher stabilization energy compared to all other. The 1H and 13C NMR chemical shifts are calculated using the Gauge-Including Atomic Orbital (GIAO) method with B3LYP/6-311++G (d, p) method. The chemical shifts computed theoretically go very closer to the experimental results. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies and Molecular electrostatic potential (MEP) exhibit the high reactivity nature of the molecule. The non-linear optical property of the DPC molecule predicted theoretically found to be good candidate for NLO material. TG/DTA analysis was made and decomposition of the molecule with respect to the temperature was studied. DPC having the anthelmintic activity is docked in the Hemoglobin of Fasciola hepatica protein. The DPC has been screened to antimicrobial activity and found to exhibit antibacterial effects.

  7. Orbital entanglement in bond-formation processes

    CERN Document Server

    Boguslawski, Katharina; Barcza, Gergely; Legeza, Ors; Reiher, Markus


    The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches for this purpose, various diagnostic tools have been developed. In this work, we elaborate on our previous observation [J. Phys. Chem. Lett. 3, 3129 (2012)] that one- and two-orbital-based entanglement measures provide quantitative means for the assessment and classification of electron correlation effects among molecular orbitals. The dissociation behavior of some prototypical diatomic molecules features all types of correlation effects relevant for chemical bonding. We demonstrate that our entanglement analysis is convenient to dissect these electron correlation effects and to provide a conceptual understanding of bond-forming and bond-breaking processes from the point of view of quantum information theory.

  8. Actor bonds after relationship dissolution

    DEFF Research Database (Denmark)

    Skaates, Maria Anne


    Most of the presented papers at the 1st NoRD Workshop can be classified as belonging to the business marketing approach to relationship dissolution. Two papers were conceptual, and the remaining six were empirical studies. The first conceptual study by Skaates (2000) focuses on the nature...... of the actor bonds that remain after a business relationship has ended. The study suggests that an interdisciplinary approach would provide a richer understanding of the phenomenon; this could be achieved by using e.g. Bourdieu's sociological concepts in dissolution research....

  9. Actor bonds after relationship dissolution

    DEFF Research Database (Denmark)

    Skaates, Maria Anne


    Most of the presented papers at the 1st NoRD Workshop can be classified as belonging to the business marketing approach to relationship dissolution. Two papers were conceptual, and the remaining six were empirical studies. The first conceptual study by Skaates (2000) focuses on the nature...... of the actor bonds that remain after a business relationship has ended. The study suggests that an interdisciplinary approach would provide a richer understanding of the phenomenon; this could be achieved by using e.g. Bourdieu's sociological concepts in dissolution research....

  10. Equilibrium CO bond lengths (United States)

    Demaison, Jean; Császár, Attila G.


    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.

  11. Copper wire bonding

    CERN Document Server

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


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

  12. Trimethylsilyl-terminated oligo(phenylene ethynylene)s: an approach to single-molecule junctions with covalent Au-C σ-bonds. (United States)

    Hong, Wenjing; Li, Hui; Liu, Shi-Xia; Fu, Yongchun; Li, Jianfeng; Kaliginedi, Veerabhadrarao; Decurtins, Silvio; Wandlowski, Thomas


    A new and efficient approach using cleaving of trimethylsilyl groups to create covalent Au-C anchoring sites has been developed for single-molecule junction conductance measurements. Employing the mechanically controllable break junction (MCBJ) technique in liquid, we demonstrate the formation of highly conducting single molecular junctions of several OPE derivatives. The created junctions are mechanically stable and exhibit conductances around one order of magnitude higher than those of their dithiol analogues. Extended assembly and reaction times lead to oligomerization. Combined STM imaging and gap-mode Raman experiments provide structure evidence to support the formation of covalent Au-C contacts and further oligomerization.

  13. Mechatronic modeling and simulation using bond graphs

    CERN Document Server

    Das, Shuvra


    Bond graphs are especially well-suited for mechatronic systems, as engineering system modeling is best handled using a multidisciplinary approach. Bond graphing permits one to see the separate components of an engineering system as a unified whole, and allows these components to be categorized under a few generalized elements, even when they come from different disciplines. In addition to those advantages, the bond graph offers a visual representation of a system from which derivation of the governing equations is algorithmic. This makes the design process accessible to beginning readers, prov

  14. The role of hydrogen bonding in tethered polymer layers


    Ren, C; Nap, R. J.; Szleifer, I.


    A molecular theory to study the properties of end tethered polymer layers, in which the polymers have the ability to form hydrogen bonds with water is presented. The approach combines the ideas of the single-chain mean-field theory to treat tethered layers with the approach of Dormidontova (Macromolecules, 2002 35,987) to include hydrogen bonds. The generalization includes the consideration of position dependent polymer-water and water-water hydrogen bonds. The theory is applied to model poly...

  15. Adhesive bonding of composite aircraft structures: Challenges and recent developments (United States)

    Pantelakis, Sp.; Tserpes, K. I.


    In this review paper, the challenges and some recent developments of adhesive bonding technology in composite aircraft structures are discussed. The durability of bonded joints is defined and presented for parameters that may influence bonding quality. Presented is also, a numerical design approach for composite joining profiles used to realize adhesive bonding. It is shown that environmental ageing and pre-bond contamination of bonding surfaces may degrade significantly fracture toughness of bonded joints. Moreover, it is obvious that additional research is needed in order to design joining profiles that will enable load transfer through shearing of the bondline. These findings, together with the limited capabilities of existing non-destructive testing techniques, can partially explain the confined use of adhesive bonding in primary composite aircraft structural parts.

  16. Comparison of Gold Bonding with Mercury Bonding

    NARCIS (Netherlands)

    Kraka, Elfi; Filatov, Michael; Cremer, Dieter


    Nine AuX molecules (X = H, O, S, Se, Te, F, Cl, Br, I), their isoelectronic HgX(+) analogues, and the corresponding neutral HgX diatomics have been investigated using NESC (Normalized Elimination of the Small Component) and B3LYP theory to determine relativistic effects for bond dissociation energie

  17. Comparison of Gold Bonding with Mercury Bonding

    NARCIS (Netherlands)

    Kraka, Elfi; Filatov, Michael; Cremer, Dieter


    Nine AuX molecules (X = H, O, S, Se, Te, F, Cl, Br, I), their isoelectronic HgX(+) analogues, and the corresponding neutral HgX diatomics have been investigated using NESC (Normalized Elimination of the Small Component) and B3LYP theory to determine relativistic effects for bond dissociation

  18. The dissociative bond. (United States)

    Gordon, Nirit


    Dissociation leaves a psychic void and a lingering sense of psychic absence. How do 2 people bond while they are both suffering from dissociation? The author explores the notion of a dissociative bond that occurs in the aftermath of trauma--a bond that holds at its core an understanding and shared detachment from the self. Such a bond is confined to unspoken terms that are established in the relational unconscious. The author proposes understanding the dissociative bond as a transitional space that may not lead to full integration of dissociated knowledge yet offers some healing. This is exemplified by R. Prince's (2009) clinical case study. A relational perspective is adopted, focusing on the intersubjective aspects of a dyadic relationship. In the dissociative bond, recognition of the need to experience mutual dissociation can accommodate a psychic state that yearns for relationship when the psyche cannot fully confront past wounds. Such a bond speaks to the need to reestablish a sense of human relatedness and connection when both parties in the relationship suffer from disconnection. This bond is bound to a silence that becomes both a means of protection against the horror of traumatic memory and a way to convey unspoken gestures toward the other.

  19. The samurai bond market



    Issuance in the samurai bond market has more than tripled over the past several years. Some observers have attributed this growth to a systematic underestimation of credit risk in the market. A detailed review of credit quality, ratings differences, and initial issue pricing in the samurai bond market, however, turns up little evidence to support this concern.

  20. Corporate Bonds in Denmark

    DEFF Research Database (Denmark)

    Tell, Michael


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

  1. Atoms in Valence Bond. Method, implementation and application

    NARCIS (Netherlands)

    Zielinski, M.L.


    The Atoms in Valence Bond (AiVB) approach is presented. The main goal was to develop a new and innovative approach, within the existing Valence Bond framework, to build and analyze the molecular VB wave function in terms of atoms and their atomic states, in a very user-friendly environment. The nece

  2. A novel clinical approach for long-term retention and durability of resin restorations bonded to multiple developmental defects of enamel (United States)

    Harika, Rapala; Dutta, Brahmananda; Arun, Parsa; Teja, Raveen P.


    Dental enamel is a unique, highly mineralized tissue of ectodermal origin. It is characterized by lack of metabolic activity once formed, implying that disturbances during development can manifest as permanent defects in the erupted tooth. Although the etiology of enamel defects may be attributed to local, systemic, genetic, or environmental factors, most are likely to be multifactorial in nature. The time frame of exposure and the mechanism underpinning the causative factors determine the presentation of these defects. These developmental defects of enamel (DDE) may range from slight abnormalities of the tooth's color to a complete absence of the enamel, some of which may be sensed by an individual as being disfiguring and call for treatment to improve the appearance of the dentition. Molar incisor hypomineralization (MIH) is a relatively common condition that varies in clinical severity, remains localized to permanent incisors and first permanent molars, and whose prevalence varies between 2.8 and 25% depending upon the study. Adhesion and retention of resin restorations is challenging in long-term rehabilitation in these cases. This paper presents a novel approach in the functional and esthetic rehabilitation of a 13-year-old female child diagnosed with multiple DDEs. PMID:28032054

  3. Advances in modeling and design of adhesively bonded systems

    CERN Document Server

    Kumar, S


    The book comprehensively charts a way for industry to employ adhesively bonded joints to make systems more efficient and cost-effective Adhesively bonded systems have found applications in a wide spectrum of industries (e.g., aerospace, electronics, construction, ship building, biomedical, etc.) for a variety of purposes. Emerging adhesive materials with improved mechanical properties have allowed adhesion strength approaching that of the bonded materials themselves. Due to advances in adhesive materials and the many potential merits that adhesive bonding offers, adhesive bonding has replac

  4. Studies on Hydrogen Bonding Network Structures of Konjac Glucomannan

    Institute of Scientific and Technical Information of China (English)

    PANG Jie; SUN Yu-Jing; YANG You-Hui; CHEN Yuan-Yuan; CHEN Yi-Qing; SUN Yuan-Ming


    In this paper, the hydrogen bonding network models of konjac glucomannan (KGM) are predicted in the approach of molecular dynamics (MD). These models have been proved by experiments whose results are consistent with those from simulation.The results show that the hydrogen bonding network structures of KGM are stable and the key linking points of hydrogen bonding network are at the O(6) and O(2) positions on KGM ring. Moreover, acety1 has significant influence on hydrogen bonding network and hydrogen bonding network structures are more stable after deacetylation.

  5. Determination of Chemical Bond of Tetrahedral Amorphous Carbon Films by Ellipsometry Approach%椭偏法表征四面体非晶碳薄膜的化学键结构

    Institute of Scientific and Technical Information of China (English)

    李晓伟; 周毅; 孙丽丽; 汪爱英


    Tetrahedral amorphous carbon (ta-C) films under different substrate negative bias are prepared by a home developed filtered cathodic vacuum arc (FCVA) technology with double bend shape. The film thickness is measured by a combined spectrophotometry and spectroscopic ellipsometry (SE) approach; the chemical bonds including sp2C and sp3C are gained by the fitted ellipsometry method. Furthermore,the accuracy of ellipsometry results is evaluated by comparing with those of X-ray photoelectron spectroscopy (XPS) and Raman spectra. The results indicate that the minimum thickness of ta-C film of 33. 9 nm is obtained when the bias voltage is -100 V; with the increase of bias voltage,the optical gaps and the content of sp3C atomic bond decrease,while the sp2C content increases correspondingly. By comparison with the results of XPS and Raman spectra,it is found that when the optical constants of sp2C model are represented by the glassy carbon and the fitting wavelength ranges are chosen from 250 to 1700 nm,the best fitting result of atomic bonds of ta-C films can be deduced by the ellipsometry method. Therefore,it could be said that the elliposometry method is a quite promising method to characterize the atomic bonds of ta-C films including sp2C and sp3C,as a new nondestructive,fast,quantitative and easy way.%采用自主研制的双弯曲磁过滤阴极真空电弧(FCVA)技术,在不同衬底负偏压下制备了四面体非晶碳(ta-C)薄膜.通过分光光度计和椭偏(SE)联用技术精确测量了薄膜厚度,重点采用椭偏法对不同偏压下制备的ta-C薄膜sp3C键和sp2C键结构进行了拟合表征,并与X射线光电子能谱(XPS)和拉曼光谱的实验结果相对比,分析了非晶碳结构的椭偏拟合新方法可靠性.结果表明,在-100 V偏压时薄膜厚度最小,为33.9 nm;随着偏压的增加,薄膜中的sp2C含量增加,sp3C含量减小,光学带隙下降.对比结果发现,椭偏法作为一种无损、简易、快速的表征

  6. Protection of MOS capacitors during anodic bonding (United States)

    Schjølberg-Henriksen, K.; Plaza, J. A.; Rafí, J. M.; Esteve, J.; Campabadal, F.; Santander, J.; Jensen, G. U.; Hanneborg, A.


    We have investigated the electrical damage by anodic bonding on CMOS-quality gate oxide and methods to prevent this damage. n-type and p-type MOS capacitors were characterized by quasi-static and high-frequency CV-curves before and after anodic bonding. Capacitors that were bonded to a Pyrex wafer with 10 μm deep cavities enclosing the capacitors exhibited increased leakage current and interface trap density after bonding. Two different methods were successful in protecting the capacitors from such damage. Our first approach was to increase the cavity depth from 10 μm to 50 μm, thus reducing the electric field across the gate oxide during bonding from approximately 2 × 105 V cm-1 to 4 × 104 V cm-1. The second protection method was to coat the inside of a 10 μm deep Pyrex glass cavity with aluminium, forming a Faraday cage that removed the electric field across the cavity during anodic bonding. Both methods resulted in capacitors with decreased interface trap density and unchanged leakage current after bonding. No change in effective oxide charge or mobile ion contamination was observed on any of the capacitors in the study.

  7. Effect of ultrasonic power and bonding force on the bonding strength of copper ball bonds

    Institute of Scientific and Technical Information of China (English)


    Copper wire, serving as a cost-saving alternative to gold wire, has been used in many high-end thermosonic ball bonding applications. In this paper, the bond shear force, bond shear strength, and the ball bond diameter are adopted to evaluate the bonding quality. It is concluded that the efficient ultrasonic power is needed to soften the ball to form the copper bonds with high bonding strength. However, excessive ultrasonic power would serve as a fatigue loading to weaken the bonding. Excessive or less bonding force would cause cratering in the silicon.

  8. Transversely Compressed Bonded Joints

    DEFF Research Database (Denmark)

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


    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....

  9. Handbook of wafer bonding

    CERN Document Server

    Ramm, Peter; Taklo, Maaike M V


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

  10. Bayesian field theoretic reconstruction of bond potential and bond mobility in single molecule force spectroscopy

    CERN Document Server

    Chang, Joshua C; Chou, Tom


    Quantifying the forces between and within macromolecules is a necessary first step in understanding the mechanics of molecular structure, protein folding, and enzyme function and performance. In such macromolecular settings, dynamic single-molecule force spectroscopy (DFS) has been used to distort bonds. The resulting responses, in the form of rupture forces, work applied, and trajectories of displacements, have been used to reconstruct bond potentials. Such approaches often rely on simple parameterizations of one-dimensional bond potentials, assumptions on equilibrium starting states, and/or large amounts of trajectory data. Parametric approaches typically fail at inferring complex-shaped bond potentials with multiple minima, while piecewise estimation may not guarantee smooth results with the appropriate behavior at large distances. Existing techniques, particularly those based on work theorems, also do not address spatial variations in the diffusivity that may arise from spatially inhomogeneous coupling to...

  11. Bonding theory for metals and alloys

    CERN Document Server

    Wang, Frederick E


    Bonding Theory for Metals and Alloys exhorts the potential existence of covalent bonding in metals and alloys. Through the recognition of the covalent bond in coexistence with the 'free' electron band, the book describes and demonstrates how the many experimental observations on metals and alloys can all be reconciled. Subsequently, it shows how the individual view of metals and alloys by physicists, chemists and metallurgists can be unified. The physical phenomena of metals and alloys covered in this book are: Miscibility Gap between two liquid metals; Phase Equilibrium Diagrams; Phenomenon of Melting. Superconductivity; Nitinol; A Metal-Alloy with Memory; Mechanical Properties; Liquid Metal Embrittlement; Superplasticity; Corrosion; The author introduces a new theory based on 'Covalon' conduction, which forms the basis for a new approach to the theory of superconductivity. This new approach not only explains the many observations made on the phenomenon of superconductivity but also makes predictions that ha...

  12. Modelling longevity bonds: Analysing the Swiss Re Kortis bond



    A key contribution to the development of the traded market for longevity risk was the issuance of the Kortis bond, the world's first longevity trend bond, by Swiss Re in 2010. We analyse the design of the Kortis bond, develop suitable mortality models to analyse its payoff and discuss the key risk factors for the bond. We also investigate how the design of the Kortis bond can be adapted and extended to further develop the market for longevity risk.

  13. Fundamentals of fiber bonding in thermally point-bonded nonwovens (United States)

    Chidambaram, Aparna

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

  14. Romanian government bond market

    Directory of Open Access Journals (Sweden)

    Cornelia POP


    Full Text Available The present paper aims to present the level of development reached by Romanian government bond market segment, as part of the country financial market. The analysis will be descriptive (the data series available for Romania are short, based on the secondary data offered by the official bodies involved in the process of issuing and trading the Romanian government bonds (Romanian Ministry of Public Finance, Romanian National Bank and Bucharest Stock Exchange, and also on secondary data provided by the Federation of European Stock Exchanges.To enhance the market credibility as a benchmark, a various combination of measures is necessary; among these measures are mentioned: the extension of the yield curve; the issuance calendars in order to improve transparency; increasing the disclosure of information on public debt issuance and statistics; holding regular meetings with dealers, institutional investors and rating agencies; introducing a system of primary dealers; establishing a repurchase (repo market in the government bond market. These measures will be discussed based on the evolution presented inside the paper.The paper conclude with the fact that, until now, the Romanian government bond market did not provide a benchmark for the domestic financial market and that further efforts are needed in order to increase the government bond market transparency and liquidity.

  15. Safe and Liquid Mortgage Bonds

    DEFF Research Database (Denmark)

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

    This paper shows that strict match pass-through funding of covered bonds provides safe and liquid mortgage bonds. Despite a 30% drop in house prices during the 2008 global crisis Danish mortgage bonds remained as liquid as most European government bonds. The Danish pass-through system effectively...... eliminates credit risk from the investor's perspective. Similar to other safe bonds, funding liquidity becomes the main driver of mortgage bond liquidity and this creates commonality in liquidity across markets and countries. These findings have implications for how to design a robust mortgage bond system...

  16. Safe and Liquid Mortgage Bonds

    DEFF Research Database (Denmark)

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

    This paper shows that strict match pass-through funding of covered bonds provides safe and liquid mortgage bonds. Despite a 30% drop in house prices during the 2008 global crisis Danish mortgage bonds remained as liquid as most European government bonds. The Danish pass-through system effectively...... eliminates credit risk from the investor's perspective. Similar to other safe bonds, funding liquidity becomes the main driver of mortgage bond liquidity and this creates commonality in liquidity across markets and countries. These findings have implications for how to design a robust mortgage bond system...

  17. The Trouble With Bonds

    Institute of Scientific and Technical Information of China (English)


    @@ In early June,global financial markets gyrated downwards in the wake of central banks'tough language on inflation.At one point bond prices reflected expectations of four rate hikes by the US Federal Reserve (Fed) in the next 12 months.As a result,the dollar firmed,oil prices stabilized,and yield curves flattened around the world.If all these inflation-fighting measures are real,the situation bodes well for bonds.But,I think otherwise.

  18. Anodic bonded graphene (United States)

    Balan, Adrian; Kumar, Rakesh; Boukhicha, Mohamed; Beyssac, Olivier; Bouillard, Jean-Claude; Taverna, Dario; Sacks, William; Marangolo, Massimiliano; Lacaze, Emanuelle; Gohler, Roger; Escoffier, Walter; Poumirol, Jean-Marie; Shukla, Abhay


    We show how to prepare graphene samples on a glass substrate with the anodic bonding method. In this method, a graphite precursor in flake form is bonded to a glass substrate with the help of an electrostatic field and then cleaved off to leave few layer graphene on the substrate. Now that several methods are available for producing graphene, the relevance of our method is in its simplicity and practicality for producing graphene samples of about 100 µm lateral dimensions. This method is also extensible to other layered materials. We discuss some detailed aspects of the fabrication and results from Raman spectroscopy, local probe microscopy and transport measurements on these samples.

  19. Anodic bonded graphene

    Energy Technology Data Exchange (ETDEWEB)

    Balan, Adrian; Kumar, Rakesh; Boukhicha, Mohamed; Beyssac, Olivier; Bouillard, Jean-Claude; Taverna, Dario; Sacks, William; Shukla, Abhay [Universite Pierre et Marie Curie-Paris 6, CNRS-UMR7590, Institut de Mineralogie et de Physique des Milieux Condenses, 140 rue de Lourmel, Paris, F-75015 France (France); Marangolo, Massimiliano; Lacaze, Emanuelle; Gohler, Roger [Universite Pierre et Marie Curie-Paris 6, CNRS-UMR7588, Institut des Nanosciences de Paris, 140 rue de Lourmel, Paris, F-75015 France (France); Escoffier, Walter; Poumirol, Jean-Marie, E-mail: abhay.shukla@upmc.f [Laboratoire National des Champs Magnetiques Intenses, INSA UPS CNRS, UPR 3228, Universite de Toulouse, 143 avenue de Rangueil, 31400 Toulouse (France)


    We show how to prepare graphene samples on a glass substrate with the anodic bonding method. In this method, a graphite precursor in flake form is bonded to a glass substrate with the help of an electrostatic field and then cleaved off to leave few layer graphene on the substrate. Now that several methods are available for producing graphene, the relevance of our method is in its simplicity and practicality for producing graphene samples of about 100 {mu}m lateral dimensions. This method is also extensible to other layered materials. We discuss some detailed aspects of the fabrication and results from Raman spectroscopy, local probe microscopy and transport measurements on these samples.

  20. Hydrogen bonded supramolecular materials

    CERN Document Server

    Li, Zhan-Ting


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

  1. Cooperativity in beryllium bonds. (United States)

    Alkorta, Ibon; Elguero, José; Yáñez, Manuel; Mó, Otilia


    A theoretical study of the beryllium bonded clusters of the (iminomethyl)beryllium hydride and (iminomethyl)beryllium fluoride [HC(BeX)=NH, X = H, F] molecules has been carried out at the B3LYP/6-311++G(3df,2p) level of theory. Linear and cyclic clusters have been characterized up to the decamer. The geometric, energetic, electronic and NMR properties of the clusters clearly indicate positive cooperativity. The evolution of the molecular properties, as the size of the cluster increases, is similar to those reported in polymers held together by hydrogen bonds.

  2. C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach

    Energy Technology Data Exchange (ETDEWEB)

    Boccia, A.; Lanzilotto, V.; Marrani, A. G.; Zanoni, R. [Dipartimento di Chimica, Universita degli Studi di Roma ' ' La Sapienza' ' , piazzale Aldo Moro 5, I-00185 Rome (Italy); Stranges, S. [Dipartimento di Chimica, Universita degli Studi di Roma ' ' La Sapienza' ' , piazzale Aldo Moro 5, I-00185 Rome (Italy); IOM-CNR, Laboratorio TASC, I-34149 Basovizza, Trieste (Italy); Alagia, M. [IOM-CNR, Laboratorio TASC, I-34149 Basovizza, Trieste (Italy); Fronzoni, G.; Decleva, P. [Dipartimento di Scienze Chimiche, Universita di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy and IOM-CNR Democritos, Trieste (Italy)


    We present the results of an experimental and theoretical investigation of monosubstituted ethyl-, vinyl-, and ethynyl-ferrocene (EtFC, VFC, and EFC) free molecules, obtained by means of synchrotron-radiation based C 1s photoabsorption (NEXAFS) and photoemission (C 1s XPS) spectroscopies, and density functional theory (DFT) calculations. Such a combined study is aimed at elucidating the role played by the C-C bond unsaturation degree of the substituent on the electronic structure of the ferrocene derivatives. Such substituents are required for molecular chemical anchoring onto relevant surfaces when ferrocenes are used for molecular electronics hybrid devices. The high resolution C 1s NEXAFS spectra exhibit distinctive features that depend on the degree of unsaturation of the hydrocarbon substituent. The theoretical approach to consider the NEXAFS spectrum made of three parts allowed to disentangle the specific contribution of the substituent group to the experimental spectrum as a function of its unsaturation degree. C 1s IEs were derived from the experimental data analysis based on the DFT calculated IE values for the different carbon atoms of the substituent and cyclopentadienyl (Cp) rings. Distinctive trends of chemical shifts were observed for the substituent carbon atoms and the substituted atom of the Cp ring along the series of ferrocenes. The calculated IE pattern was rationalized in terms of initial and final state effects influencing the IE value, with special regard to the different mechanism of electron conjugation between the Cp ring and the substituent, namely the {sigma}/{pi} hyperconjugation in EtFC and the {pi}-conjugation in VFC and EFC.

  3. Bond-Energy and Surface-Energy Calculations in Metals (United States)

    Eberhart, James G.; Horner, Steve


    A simple technique appropriate for introductory materials science courses is outlined for the calculation of bond energies in metals from lattice energies. The approach is applied to body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal-closest-packed (hcp) metals. The strength of these bonds is tabulated for a variety metals and is…

  4. Predicting Bond Betas using Macro-Finance Variables

    DEFF Research Database (Denmark)

    Aslanidis, Nektarios; Christiansen, Charlotte; Cipollini, Andrea

    We conduct in-sample and out-of-sample forecasting using the new approach of combining explanatory variables through complete subset regressions (CSR). We predict bond CAPM betas and bond returns conditioning on various macro-fi…nance variables. We explore differences across long-term government...

  5. Pricing of convertible bonds with hard call features

    NARCIS (Netherlands)

    Wever, Jolle O.; Smid, Peter P.M.; Koning, Ruud H.


    This paper discusses the development of a valuation model for convertible bonds with hard call features. We define a hard call feature as the possibility for the issuer to redeem a convertible bond before maturity by paying the call price to the bondholder. We use the binomial approach to model conv

  6. Hydrogen bond and halogen bond inside the carbon nanotube (United States)

    Wang, Weizhou; Wang, Donglai; Zhang, Yu; Ji, Baoming; Tian, Anmin


    The hydrogen bond and halogen bond inside the open-ended single-walled carbon nanotubes have been investigated theoretically employing the newly developed density functional M06 with the suitable basis set and the natural bond orbital analysis. Comparing with the hydrogen or halogen bond in the gas phase, we find that the strength of the hydrogen or halogen bond inside the carbon nanotube will become weaker if there is a larger intramolecular electron-density transfer from the electron-rich region of the hydrogen or halogen atom donor to the antibonding orbital of the X-H or X-Hal bond involved in the formation of the hydrogen or halogen bond and will become stronger if there is a larger intermolecular electron-density transfer from the electron-rich region of the hydrogen or halogen atom acceptor to the antibonding orbital of the X-H or X-Hal bond. According to the analysis of the molecular electrostatic potential of the carbon nanotube, the driving force for the electron-density transfer is found to be the negative electric field formed in the carbon nanotube inner phase. Our results also show that the X-H bond involved in the formation of the hydrogen bond and the X-Hal bond involved in the formation of the halogen bond are all elongated when encapsulating the hydrogen bond and halogen bond within the carbon nanotube, so the carbon nanotube confinement may change the blue-shifting hydrogen bond and the blue-shifting halogen bond into the red-shifting hydrogen bond and the red-shifting halogen bond. The possibility to replace the all electron nanotube-confined calculation by the simple polarizable continuum model is also evaluated.

  7. Free-Radical Triggered Ordered Domino Reaction: An Approach to C-C Bond Formation via Selective Functionalization of α-Hydroxyl-(sp(3))C-H in Fluorinated Alcohols. (United States)

    Xu, Zhengbao; Hang, Zhaojia; Liu, Zhong-Quan


    A free-radical mediated highly ordered radical addition/cyclization/(sp(3))C-C(sp(3)) formation domino reaction is developed. Three new C-C bonds are formed one by one in a mixed system. Furthermore, it represents the first example of cascade C-C bond formation via selective functionalization of α-hydroxyl-C(sp(3))-H in fluorinated alcohols.

  8. Shear bond strength of the Tenure Solution dentin bonding system. (United States)

    Barkmeier, W W; Cooley, R L


    A liquid solution of an oxalate bonding system containing NTG-GMA and PMDM has become commercially available. The bond strength of this oxalate adhesive (Tenure Solution) to dentin was determined by bonding composite resin cylinders to extracted teeth. The bond strengths obtained in this study are compared to the bond strengths obtained in earlier studies with the first and second generation oxalate adhesives whose components were supplied as powders and required mixing. The oxalate solutions developed significantly higher bond strengths than the original powder type systems.

  9. Are non-linear C-H⋯O contacts hydrogen bonds or Van der Waals interactions?. Establishing the limits between hydrogen bonds and Van der Waals interactions (United States)

    Novoa, Juan J.; Lafuente, Pilar; Mota, Fernando


    The hydrogen bond nature of angular C-H⋯O contacts is examined to determine when these contacts are better classified as hydrogen bonds or as Van der Waals bonds. To classify the bond we propose to look at the nature of the intermolecular bond critical point present in the electron density of the complex containing the bond. The physics behind this approach is explained using a qualitative orbital overlap model aimed at describing the main changes in the electronic density of the complex produced by the C-H⋯O bending.

  10. Recognition and measurement of potential share value of conversion for convertible bonds

    Institute of Scientific and Technical Information of China (English)


    To recognize and measure the potential share value of conversion for convertible bonds more accurately, different approaches such as the straight method, the separating method, the expected value approach and the improved approach are comparatively analyzed by taking China Merchants Bank's convertible bonds as an example. There is also a focus on the improved approach that views that convertible bond issue proceeds can be separated into accrual debt value, accrual equity value and accrual option value accor...

  11. Development of the Automated Bonding Robot for Space Solar Cells

    Institute of Scientific and Technical Information of China (English)

    WU Yue-xin; ZHAO Yan-zheng; FU Zhuang; ZHAO Hui; LUO Zhen


    The bonding process of space solar cells is a very complicated task undertaken by manual labor before. An automatic approach based on robot technology is presented to deal with the difficult problem. The architecture of the bonding robot for space solar cells is described. The two processes carried out by the robot, adhesive dispensing and cover-glass bonding, are studied. Based on the mechanical model, the flow velocity field of the adhesive in needles is obtained and the cover-glass bonding theory is interpreted. According to the studies, the thickness of the adhesive can be controlled accurately by robot and bubbles can be avoided coming about inside the adhesive.

  12. Bonding charge density from atomic perturbations. (United States)

    Wang, Yi; Wang, William Yi; Chen, Long-Qing; Liu, Zi-Kui


    Charge transfer among individual atoms is the key concept in modern electronic theory of chemical bonding. In this work, we present a first-principles approach to calculating the charge transfer. Based on the effects of perturbations of an individual atom or a group of atoms on the electron charge density, we determine unambiguously the amount of electron charge associated with a particular atom or a group of atoms. We computed the topological electron loss versus gain using ethylene, graphene, MgO, and SrTiO3 as examples. Our results verify the nature of chemical bonds in these materials at the atomic level.

  13. Bonding in cementitious composites

    Energy Technology Data Exchange (ETDEWEB)

    Mindess, S. (British Columbia Univ., Vancouver, BC (Canada)) Shah, S.P. (Northwestern Univ., Evanston, IL (USA))


    These proceedings discuss the papers presented at the symposium on the subject of high performance cement composites. Some of the topics discussed were; calcium hydroxides treated ceramics microspheres and mechanical properties of high temperature light weight cements; microstructure and chemical variations of class F fly ash; microstructure and bond strength of cement and crack propagation as detected by laser holography and acoustic emission.

  14. Photochemical tissue bonding (United States)

    Redmond, Robert W.; Kochevar, Irene E.


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

  15. Thermal Bond System. (United States)


    a twill weave, a crowfoot weave, a satin weave (FIG. 2), and a leno weave. Descriptions of the various weave types can be found in " Composite ...together to define a fabric mesh having first and second opposing woven surfaces. An adhesive bond that is flowable prior to drying is used to wet and

  16. Prediction of allosteric sites and mediating interactions through bond-to-bond propensities

    CERN Document Server

    Amor, Benjamin R C; Yaliraki, Sophia N; Barahona, Mauricio


    Allosteric regulation is central to many biochemical processes. Allosteric sites provide a target to fine-tune protein activity, yet we lack computational methods to predict them. Here, we present an efficient graph-theoretical approach for identifying allosteric sites and the mediating interactions that connect them to the active site. Using an atomistic graph with edges weighted by covalent and non-covalent bond energies, we obtain a bond-to-bond propensity that quantifies the effect of instantaneous bond fluctuations propagating through the protein. We use this propensity to detect the sites and communication pathways most strongly linked to the active site, assessing their significance through quantile regression and comparison against a reference set of 100 generic proteins. We exemplify our method in detail with three well-studied allosteric proteins: caspase-1, CheY, and h-Ras, correctly predicting the location of the allosteric site and identifying key allosteric interactions. Consistent prediction of...

  17. Molecular dynamics simulations of the hydration of poly(vinyl methyl ether): Hydrogen bonds and quasi-hydrogen bonds

    Institute of Scientific and Technical Information of China (English)

    WU RongLiang; JI Qing; KONG Bin; YANG XiaoZhen


    Atomistic detailed hydration structures of poly(vinyl methyl ether) (PVME) have been investigated by molecular dynamics simulations under 300 K at various concentrations. Both radial distribution func-tions and the distance distributions between donors and acceptors in hydrogen bonds show that the hydrogen bonds between the polymer and water are shorter by 0.005 nm than those between water molecules. The Quasi-hydrogen bonds take only 7.2% of the van der Waals interaction pairs. It was found the hydrogen bonds are not evenly distributed along the polymer chain, and there still exists a significant amount (10%) of ether oxygen atoms that are not hydrogen bonded to water at a concentra-tion as low as 3.3%. This shows that in polymer solutions close contacts occur not only between polymer chains but also between chain segments within the polymer, which leads to inefficient con-tacts between ether oxygen atoms and water molecules. Variation of the quasi-hydrogen bonds with the concentration is similar to that of hydrogen bonds, but the ratio of the repeat units forming quasi-hydrogen bonds to those forming hydrogen bonds approaches 0.2. A transition was found in the demixing enthalpy at around 30% measured by dynamic testing differential scanning calorimetry (DTDSC) for aqueous solutions of a mono-dispersed low molecular weight PVME, which can be related to the transition of the fractions of hydrogen bonds and quasi-hydrogen bonds at ~27%. The transition of the fractions of hydrogen bonds and quasi-hydrogen bonds at ~27% can be used to explain the demixing enthalpy transition at 30% at a molecular scale. In addition, at the concentration of 86%, each ether oxygen atom bonded with water is assigned 1.56 water molecules on average, and 'free' water molecules emerge at the concentration of around 54%.

  18. Molecular dynamics simulations of the hydration of poly(vinyl methyl ether):Hydrogen bonds and quasi-hydrogen bonds

    Institute of Scientific and Technical Information of China (English)


    Atomistic detailed hydration structures of poly(vinyl methyl ether)(PVME) have been investigated by molecular dynamics simulations under 300 K at various concentrations. Both radial distribution functions and the distance distributions between donors and acceptors in hydrogen bonds show that the hydrogen bonds between the polymer and water are shorter by 0.005 nm than those between water molecules. The Quasi-hydrogen bonds take only 7.2% of the van der Waals interaction pairs. It was found the hydrogen bonds are not evenly distributed along the polymer chain,and there still exists a significant amount(10%) of ether oxygen atoms that are not hydrogen bonded to water at a concentration as low as 3.3%. This shows that in polymer solutions close contacts occur not only between polymer chains but also between chain segments within the polymer,which leads to inefficient contacts between ether oxygen atoms and water molecules. Variation of the quasi-hydrogen bonds with the concentration is similar to that of hydrogen bonds,but the ratio of the repeat units forming quasi-hydrogen bonds to those forming hydrogen bonds approaches 0.2. A transition was found in the demixing enthalpy at around 30% measured by dynamic testing differential scanning calorimetry(DTDSC) for aqueous solutions of a mono-dispersed low molecular weight PVME,which can be related to the transition of the fractions of hydrogen bonds and quasi-hydrogen bonds at ~27%. The transition of the fractions of hydrogen bonds and quasi-hydrogen bonds at ~27% can be used to explain the demixing enthalpy transition at 30% at a molecular scale. In addition,at the concentration of 86%,each ether oxygen atom bonded with water is assigned 1.56 water molecules on average,and ’free’ water molecules emerge at the concentration of around 54%.

  19. Perimeter ring currents in benzenoids from Pauling bond orders. (United States)

    Fowler, Patrick W; Myrvold, Wendy; Jenkinson, Daniel; Bird, William H


    It is shown that the ring currents in perimeter hexagonal rings of Kekulean benzenoids, as estimated within the Randić conjugated-circuit model, can be calculated directly without tedious pairwise comparison of Kekulé structures or Kekulé counting for cycle-deleted subgraphs. Required are only the Pauling bond orders of perimeter bonds and the number of Kekulé structures of the benzenoid, both readily available from the adjacency matrix of the carbon skeleton. This approach provides easy calculation of complete current maps for benzenoids in which every face has at least one bond on the perimeter (as in the example of cata-condensed benzenoids), and allows qualitative evaluation of the main ring-current contributions to (1)H chemical shifts in general benzenoids. A combined Randić-Pauling model for correlation of ring current and bond length through bond order is derived and shown to be consistent with resilience of current under bond alternation.

  20. Joining of Silicon Carbide: Diffusion Bond Optimization and Characterization (United States)

    Halbig, Michael C.; Singh, Mrityunjay


    Joining and integration methods are critically needed as enabling technologies for the full utilization of advanced ceramic components in aerospace and aeronautics applications. One such application is a lean direct injector for a turbine engine to achieve low NOx emissions. In the application, several SiC substrates with different hole patterns to form fuel and combustion air channels are bonded to form the injector. Diffusion bonding is a joining approach that offers uniform bonds with high temperature capability, chemical stability, and high strength. Diffusion bonding was investigated with the aid of titanium foils and coatings as the interlayer between SiC substrates to aid bonding. The influence of such variables as interlayer type, interlayer thickness, substrate finish, and processing time were investigated. Optical microscopy, scanning electron microscopy, and electron microprobe analysis were used to characterize the bonds and to identify the reaction formed phases.

  1. Bonding Be to Cu alloys using a proprietary Brush Wellman process and new results for bonding Be to AlBeMet

    Energy Technology Data Exchange (ETDEWEB)

    Dombrowski, D.E. [Brush Wellman Inc., Cleveland, OH (United States)


    A novel process has been investigated for bonding of beryllium to copper alloys. The process is compatible with current manufacturing capabilities and can be readily scaled up from laboratory to production scale. The effect of process variations on the bond are shown. Also shown are several new approaches for direct bonding of beryllium to an AlBeMet interlayer. Bond strengths of Be/AlBeMet 162/Cu alloy couples are presented. (author)

  2. Trading in Treasury Bond Futures Contracts and Bonds in Australia


    Belinda Cheung


    Treasury bond futures are a key financial product in Australia, with turnover in Treasury bond futures contracts significantly larger than turnover in the market for Commonwealth Government securities (CGS). Treasury bond futures contracts provide a wide variety of market participants with the ability to hedge against, or gain exposure to, interest rate risk. This article discusses some of the features of the Treasury bond futures contract, and how the contract is used to facilitate hedging a...

  3. Mechanochemistry: One Bond at a Time (United States)

    Liang, Jian; Fernández, Julio M.


    Single-molecule force clamp spectroscopy offers a novel platform for mechanically denaturing proteins by applying a constant force to a polyprotein. A powerful emerging application of the technique is that, by introducing a disulfide bond in each protein module, the chemical kinetics of disulfide bond cleavage under different stretching forces can be probed at the single-bond level. Even at forces much lower than that can rupture the chemical bond, the breaking of the S-S bond at the presence of various chemical reducing agents is significantly accelerated. Our previous work demonstrated that the rate of thiol/disulfide exchange reaction is force-dependent, and well described by an Arrhenius term of the form: r = A(exp((FΔxr-Ea)/kBT)[nucleophile]). From Arrhenius fits to the force dependency of the reduction rate we measured the bond elongation parameter, Δxr, along the reaction coordinate to the transition state of the SN2 reaction cleaved by different nucleophiles and enzymes, never before observed by any other technique. For S-S cleavage by various reducing agents, obtaining the Δxr value can help depicting the energy landscapes and elucidating the mechanisms of the reactions at the single-molecule level. Small nucleophiles, such as 1, 4-DL-dithiothreitol (DTT), tris(2-carboxyethyl)phosphine (TCEP) and L-cysteine, react with the S-S bond with monotonically increasing rates under the applied force; while thioredoxin enzymes exhibit both stretching-favored and —resistant reaction-rate regimes. These measurements demonstrate the power of single-molecule force clamp spectroscopy approach in providing unprecedented access to chemical reactions. PMID:19572737

  4. Indirect bonding technique in orthodontics

    Directory of Open Access Journals (Sweden)

    Kübra Yıldırım


    Full Text Available ‘Direct Bonding Technique’ which allows the fixed orthodontic appliances to be directly bonded to teeth without using bands decreased the clinic time for bracket bonding and increased esthetics and oral hygiene during orthodontic treatment. However, mistakes in bracket positioning were observed due to decreased direct visual sight and access to posterior teeth. ‘Indirect Bonding Technique’ was developed for eliminating these problems. Initially, decreased bond strength, higher bond failure rate, periodontal tissue irritation, compromised oral hygiene and increased laboratory time were the main disadvantages of this technique when compared to direct bonding. The newly developed materials and modified techniques help to eliminate these negative consequences. Today, the brackets bonded with indirect technique have similar bond strength with brackets bonded directly. Moreover, indirect and direct bonding techniques have similar effects on periodontal tissues. However, indirect bonding technique requires more attention and precision in laboratory and clinical stage, and has higher cost. Orthodontist's preference between these two bonding techniques may differ according to time spent in laboratory and clinic, cost, patient comfort and personal opinion.

  5. Wafer bonding using Cu-Sn intermetallic bonding layers

    NARCIS (Netherlands)

    Flötgen, C.; Pawlak, M.; Pabo, E.; Wiel, H.J. van de; Hayes, G.R.; Dragoi, V.


    Wafer-level Cu-Sn intermetallic bonding is an interesting process for advanced applications in the area of MEMS and 3D interconnects. The existence of two intermetallic phases for Cu-Sn system makes the wafer bonding process challenging. The impact of process parameters on final bonding layer

  6. Transition-Metal-Catalyzed C-H Bond Addition to Carbonyls, Imines, and Related Polarized π Bonds. (United States)

    Hummel, Joshua R; Boerth, Jeffrey A; Ellman, Jonathan A


    The transition-metal-catalyzed addition of C-H bonds to carbonyls, imines, and related polarized π bonds has emerged as a particularly efficient and powerful approach for the construction of an incredibly diverse array of heteroatom-substituted products. Readily available and stable inputs are typically employed, and reactions often proceed with very high functional group compatibility and without the production of waste byproducts. Additionally, many transition-metal-catalyzed C-H bond additions to polarized π bonds occur within cascade reaction sequences to provide rapid access to a diverse array of different heterocyclic as well as carbocyclic products. This review highlights the diversity of transformations that have been achieved, catalysts that have been used, and types of products that have been prepared through the transition-metal-catalyzed addition of C-H bonds to carbonyls, imines, and related polarized π bonds.

  7. Diffusion-bonded beryllium aluminum optical structures (United States)

    Grapes, Thomas F.


    Beryllium aluminum material can present significant advantages for optical support structures. A likely advantage of beryllium aluminum compared to aluminum or titanium for such structures is its higher specific stiffness. However, beryllium aluminum material is significantly more expensive than most competing materials. The cost problem with beryllium aluminum is exacerbated if fabrication methods that result in near net shape parts are not used. Near net shape methods result in the least amount of material "thrown away" in the fabrication process. Casting is a primary example of near net shape manufacturing that is appropriate for some optical support structures. Casting aluminum, and other materials as well, is common. Casting of beryllium aluminum is very difficult, however, and has not had significant success. Diffusion bonding - a different approach for achieving near net shape beryllium aluminum optical support structures, was pursued and accomplished. Diffusion bonding is a term used to describe the joining of solid metal pieces under high temperature and pressure, but without melting. Three different optical support structures were designed and built of beryllium aluminum using diffusion bonding. Relatively small solid beryllium aluminum pieces were arranged together and then joined under hot isostatic pressure conditions. The resulting relatively large pressure bonded part was then machined to achieve the final product. Significant cost savings as compared to machining the part from a solid block were realized. Difficulties achieving diffusion bonds in complex joints were experienced and addressed.

  8. How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of α-amino acids (United States)

    Ramaniah, Lavanya M.; Kamal, C.; Kshirsagar, Rohidas J.; Chakrabarti, Aparna; Banerjee, Arup


    Hydrogen bonding is one of the most important and ubiquitous interactions present in Nature. Several studies have attempted to characterise and understand the nature of this very basic interaction. These include both experimental and theoretical investigations of different types of chemical compounds, as well as systems subjected to high pressure. The O-H..O bond is of course the best studied hydrogen bond, and most studies have concentrated on intermolecular hydrogen bonding in solids and liquids. In this paper, we analyse and characterise normal hydrogen bonding of the general type, D-H...A, in intramolecular hydrogen bonding interactions. Using a first-principles density functional theory approach, we investigate low energy conformers of the twenty α-amino acids. Within these conformers, several different types of intramolecular hydrogen bonds are identified. The hydrogen bond within a given conformer occurs between two molecular groups, either both within the backbone itself, or one in the backbone and one in the side chain. In a few conformers, more than one (type of) hydrogen bond is seen to occur. Interestingly, the strength of the hydrogen bonds in the amino acids spans quite a large range, from weak to strong. The signature of hydrogen bonding in these molecules, as reflected in their theoretical vibrational spectra, is analysed. With the new first-principles data from 51 hydrogen bonds, various parameters relating to the hydrogen bond, such as hydrogen bond length, hydrogen bond angle, bond length and vibrational frequencies are studied. Interestingly, the correlation between these parameters in these bonds is found to be in consonance with those obtained in earlier experimental studies of normal hydrogen bonds on vastly different systems. Our study provides some of the most detailed first-principles support, and the first involving vibrational frequencies, for the universality of hydrogen bond correlations in materials.

  9. China-Russia Bond

    Institute of Scientific and Technical Information of China (English)

    Ji Zhiye; Ma Zongshi


    @@ Thanks to China's successful launching of the Year of Russia, 2006 will surely go down as a milestone in the history of the China-Russia bond. Furthermore, a still-warmer climate will continue to prevail in 2007 when Moscow, in its turn, hosts the Year of China, trying to outshine its next-door neighbor in this regard, as Russian President Vladimir Putin promised in the exchange of new year greetings with his Chinese counterpart, President Hu Jintao.

  10. Direct bonded space maintainers. (United States)

    Santos, V L; Almeida, M A; Mello, H S; Keith, O


    The aim of this study was to evaluate clinically a bonded space maintainer, which would reduce chair-side time and cost. Sixty appliances were fabricated from 0.7 mm stainless steel round wire and bonded using light-cured composite to the two teeth adjacent to the site of extraction of a posterior primary tooth. Twenty males and sixteen females (age range 5-9-years-old) were selected from the Pedodontic clinic of the State University of Rio de Janeiro. The sixty space maintainers were divided into two groups according to the site in which they were placed: a) absent first primary molar and b) absent second primary molar. Impressions and study models were obtained prior to and 6 months after bonding the appliances. During this period only 8.3% of failures were observed, most of them from occlusal or facial trauma. Student t-test did not show statistically significant alterations in the sizes of the maintained spaces during the trial period.

  11. Coulombic Models in Chemical Bonding. (United States)

    Sacks, Lawrence J.


    Compares the coulumbic point charge model for hydrogen chloride with the valence bond model. It is not possible to assign either a nonpolar or ionic canonical form of the valence bond model, while the covalent-ionic bond distribution does conform to the point charge model. (JM)

  12. Optimal Investment in Structured Bonds

    DEFF Research Database (Denmark)

    Jessen, Pernille; Jørgensen, Peter Løchte

    The paper examines the role of structured bonds in the optimal portfolio of a small retail investor. We consider the typical structured bond essentially repacking an exotic option and a zero coupon bond, i.e. an investment with portfolio insurance. The optimal portfolio is found when the investment...

  13. Mittal bonded tongue thrusting appliance

    Directory of Open Access Journals (Sweden)

    Rekha Mittal


    Full Text Available These days majority of orthodontist includes bonded molar attachment in their inventory to eliminate the discomfort of molar separation during initial appointment and band spaces left at the end of treatment. This article describes a innovative and economical method of attachment of bonded tongue crib if required during the initial or later stages of treatment along with bonded molar tubes.

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

    CERN Document Server

    Brown, I David


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

  15. Poisson Analysis of Streptococcal Bond-strengthening on Saliva-coated Enamel

    NARCIS (Netherlands)

    Mei, L.; Ren, Y.; Busscher, H. J.; Chen, Y.; van der Mei, H. C.

    The forces responsible for bond-strengthening in initial oral bacterial adhesion are unknown. Since Lifshitz-Van der Waals and electrostatic forces work instantaneously upon approach, it is hypothesized that bond-strengthening is governed by hydrogen bonding. Poisson analysis of adhesion forces

  16. Application of the Covalent Bond Classification Method for the Teaching of Inorganic Chemistry (United States)

    Green, Malcolm L. H.; Parkin, Gerard


    The Covalent Bond Classification (CBC) method provides a means to classify covalent molecules according to the number and types of bonds that surround an atom of interest. This approach is based on an elementary molecular orbital analysis of the bonding involving the central atom (M), with the various interactions being classified according to the…

  17. Optimal Investment in Structured Bonds

    DEFF Research Database (Denmark)

    Jessen, Pernille; Jørgensen, Peter Løchte

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

  18. Analysis of tensile bond strengths using Weibull statistics. (United States)

    Burrow, Michael F; Thomas, David; Swain, Mike V; Tyas, Martin J


    Tensile strength tests of restorative resins bonded to dentin, and the resultant strengths of interfaces between the two, exhibit wide variability. Many variables can affect test results, including specimen preparation and storage, test rig design and experimental technique. However, the more fundamental source of variability, that associated with the brittle nature of the materials, has received little attention. This paper analyzes results from micro-tensile tests on unfilled resins and adhesive bonds between restorative resin composite and dentin in terms of reliability using the Weibull probability of failure method. Results for the tensile strengths of Scotchbond Multipurpose Adhesive (3M) and Clearfil LB Bond (Kuraray) bonding resins showed Weibull moduli (m) of 6.17 (95% confidence interval, 5.25-7.19) and 5.01 (95% confidence interval, 4.23-5.8). Analysis of results for micro-tensile tests on bond strengths to dentin gave moduli between 1.81 (Clearfil Liner Bond 2V) and 4.99 (Gluma One Bond, Kulzer). Material systems with m in this range do not have a well-defined strength. The Weibull approach also enables the size dependence of the strength to be estimated. An example where the bonding area was changed from 3.1 to 1.1 mm diameter is shown. Weibull analysis provides a method for determining the reliability of strength measurements in the analysis of data from bond strength and tensile tests on dental restorative materials.

  19. Synthesis, molecular structure, hydrogen-bonding, NBO and chemical reactivity analysis of a novel 1,9-bis(2-cyano-2-ethoxycarbonylvinyl)-5-(4-hydroxyphenyl)-dipyrromethane: a combined experimental and theoretical (DFT and QTAIM) approach. (United States)

    Singh, R N; Kumar, Amit; Tiwari, R K; Rawat, Poonam


    The spectroscopic analysis of a newly synthesized 1,9-bis(2-cyano-2-ethoxycarbonylvinyl)-5-(4-hydroxyphenyl)-dipyrromethane (3) has been carried out using (1)H NMR, UV-Visible, FT-IR and Mass spectroscopic techniques. All the quantum chemical calculations have been carried out using DFT level of theory, B3LYP functional and 6-31G(d,p) as basis set. Thermodynamic parameters (H, G, S) of all the reactants and products have been used to determine the nature of the chemical reaction. The chemical shift of pyrrolic NH in (1)H NMR spectrum appears at 9.4 ppm due to intramolecular hydrogen bonding. TD-DFT calculation shows the nature of electronic transitions as π→π(*) within the molecule. A combined experimental and theoretical vibrational analysis designates the existence of H-bonding between pyrrole N-H as proton donor and nitrogen of cyanide as proton acceptor, therefore, lowering in stretching vibration of NH and CN. To investigate the strength and nature of H-bonding, topological parameters at bond critical points (BCPs) are analyzed by 'Quantum theory of Atoms in molecules' (QTAIMs). Natural bond orbitals (NBOs) analysis has been carried out to investigate the intramolecular conjugative and hyperconjugative interactions within molecule and their second order stabilization energy (E((2))). Global electrophilicity index (ω=4.528 eV) shows that title molecule (3) is a strong electrophile. The maximum values of local electrophilic reactivity descriptors (fk(+),sk(+),ωk(+)) at vinyl carbon (C6/C22) of (3) indicate that these sites are more prone to nucleophilic attacks. Copyright © 2013 Elsevier B.V. All rights reserved.

  20. Additional disulfide bonds in insulin

    DEFF Research Database (Denmark)

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


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

  1. Shear strength of resin developed by four bonding agents used with cast metal restorations. (United States)

    Reilly, B; Davis, E L; Joynt, R B; Quevedo, J


    The evolution of the acid etch technique has made possible a more conservative approach to the fabrication of cast metal restorations. The resin bonding technique, however, places a greater burden for success on the selection of a bonding agent. This study examined the shear bond strength durability of cast metal restorations bonded to tooth structure with one of four metal adhesive bonding agents. Results indicated stronger bonds for restorations cemented with Panavia EX bonding agent than with any of the other bonding agents tested, both with and without exposure to thermal stress. Although it was one of the easier materials with which to work, Panavia EX bonding agent requires the additional step of applying an agent to prevent oxygen contact in the setting process.

  2. Bond strength of direct and indirect bonded brackets after thermocycling. (United States)

    Daub, Jacob; Berzins, David W; Linn, Brandon James; Bradley, Thomas Gerard


    Thermocycling simulates the temperature dynamics in the oral environment. With direct bonding, thermocycling reduces the bond strength of orthodontic adhesives to tooth structure. The purpose of this study was to evaluate the shear bond strengths (SBS) of one direct and two indirect bonding methods/adhesives after thermocycling. Sixty human premolars were divided into three groups. Teeth in group 1 were bonded directly with Transbond XT. Teeth in group 2 were indirect bonded with Transbond XT/Sondhi Rapid Set, which is chemically cured. Teeth in group 3 were indirect bonded with Enlight LV/Orthosolo and light cured. Each sample was thermocycled between 5 degrees C and 55 degrees C for 500 cycles. Mean SBS in groups 1, 2, and 3 were not statistically significantly different (13.6 +/- 2.9, 12.3 +/- 3.0, and 11.6 +/- 3.2 MPa, respectively; P > .05). However, when these values were compared with the results of a previous study using the same protocol, but without thermocycling, the SBS was reduced significantly (P = .001). Weibull analysis further showed that group 3 had the lowest bonding survival rate at the minimum clinically acceptable bond-strength range. The Adhesive Remnant Index was also determined, and group 2 had a significantly (P bond failures at the resin/enamel interface.

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


    Adams, S.; R.P. Rao


    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...

  4. Nonparametric long term prediction of stock returns with generated bond yields


    M Scholz; Sperlich, S.; Nielsen, J. P.


    Recent empirical approaches in forecasting equity returns or premiums found that dynamic interactions among the stock and bond are relevant for long term pension products. Automatic procedures to upgrade or downgrade risk exposure could potentially improve long term performance for such products. The risk and return of bonds is more easy to predict than the risk and return of stocks. This and the well known stock-bond correlation motivates the inclusion of the current bond yield in a model fo...

  5. Comparison of Bond in Roll-bonded and Adhesively Bonded Aluminums (United States)

    Schwensfeir, R. J., Jr.; Trenkler, G.; Delagi, R. G.; Forster, J. A.


    Lap-shear and peel test measurements of bond strength have been carried out as part of an investigation of roll bonding of 2024 and 7075 aluminum alloys. Shear strengths of the bonded material in the F temper are in the range of 14 to 16 ksi. Corresponding peel strengths are 120 to 130 lb/inch. These values, which are three to five times those reported in the literature for adhesively bonded 2024 and 7075, are a result of the true metallurgical bond achieved. The effects of heat-treating the bonded material are described and the improvements in bond strength discussed relative to the shear strength of the parent material. The significance of the findings for aerospace applications is discussed.

  6. Bond strength with custom base indirect bonding techniques. (United States)

    Klocke, Arndt; Shi, Jianmin; Kahl-Nieke, Bärbel; Bismayer, Ulrich


    Different types of adhesives for indirect bonding techniques have been introduced recently. But there is limited information regarding bond strength with these new materials. In this in vitro investigation, stainless steel brackets were bonded to 100 permanent bovine incisors using the Thomas technique, the modified Thomas technique, and light-cured direct bonding for a control group. The following five groups of 20 teeth each were formed: (1) modified Thomas technique with thermally cured base composite (Therma Cure) and chemically cured sealant (Maximum Cure), (2) Thomas technique with thermally cured base composite (Therma Cure) and chemically cured sealant (Custom I Q), (3) Thomas technique with light-cured base composite (Transbond XT) and chemically cured sealant (Sondhi Rapid Set), (4) modified Thomas technique with chemically cured base adhesive (Phase II) and chemically cured sealant (Maximum Cure), and (5) control group directly bonded with light-cured adhesive (Transbond XT). Mean bond strengths in groups 3, 4, and 5 were 14.99 +/- 2.85, 15.41 +/- 3.21, and 13.88 +/- 2.33 MPa, respectively, and these groups were not significantly different from each other. Groups 1 (mean bond strength 7.28 +/- 4.88 MPa) and 2 (mean bond strength 7.07 +/- 4.11 MPa) showed significantly lower bond strengths than groups 3, 4, and 5 and a higher probability of bond failure. Both the original (group 2) and the modified (group 1) Thomas technique were able to achieve bond strengths comparable to the light-cured direct bonded control group.

  7. 27 CFR 28.66 - Strengthening bonds. (United States)


    ... bonds. In all cases where the penal sum of any bond becomes insufficient, the principal shall either give a strengthening bond with the same surety to attain a sufficient penal sum, or give a new bond to... of any bond to less than its full penal sum. Strengthening bonds shall show the current date...

  8. A simplified indirect bonding technique

    Directory of Open Access Journals (Sweden)

    Radha Katiyar


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

  9. Wafer bonding applications and technology

    CERN Document Server

    Gösele, Ulrich


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

  10. Reactive Bonding Film for Bonding Carbon Foam Through Metal Extrusion

    CERN Document Server

    Chertok, Maxwell; Irving, Michael; Neher, Christian; Tripathi, Mani; Wang, Ruby; Zheng, Gayle


    Future tracking detectors, such as those under development for the High Luminosity LHC, will require mechanical structures employing novel materials to reduce mass while providing excellent strength, thermal conductivity, and radiation tolerance. Adhesion methods for such materials are under study at present. This paper demonstrates the use of reactive bonding film as an adhesion method for bonding carbon foam.

  11. Digital Control of Bonding Force for Gold Wire Bonding Machine

    Directory of Open Access Journals (Sweden)

    Xiaochu Wang


    Full Text Available In order to digitally control the bonding force of a wire bonder precisely, this paper uses a DC solenoid as a force source, and by controlling the solenoid’s current, which causes the electromagnetic force, we can control the bonding force that capillary applies. The bonding force control system in this paper is composed of PC (Personal Computer and hypogyny MCU (Micro Controller Unit, which communicate using a RS485 interface. The digital value of a given bonding force is given by the PC to the MCU. By comparing the sampling current of the solenoid, and through PID regulation, D/A converter of the digital potentiometer and the solenoid driver circuit, the half-closed loop control system of bonding force is accomplished. Tuning of the PID parameters is accomplished with fuzzy adaptive control theory and simulated by Matlab simulink. The control system is tested by comparing the desired bonding force and the force actually applied and examming the relationship between bonding quality and bonding force.

  12. 29 CFR 2580.412-19 - Term of the bond, discovery period, other bond clauses. (United States)


    ... SECURITY ACT OF 1974 TEMPORARY BONDING RULES General Bond Rules § 2580.412-19 Term of the bond, discovery... 29 Labor 9 2010-07-01 2010-07-01 false Term of the bond, discovery period, other bond clauses... new bond must be obtained each year. There is nothing in the Act that prohibits a bond for a...

  13. Bonding resin thixotropy and viscosity influence on dentine bond strength. (United States)

    Niem, Thomas; Schmidt, Alexander; Wöstmann, Bernd


    To investigate the influence of bonding resin thixotropy and viscosity on dentine tubule penetration, blister formation and consequently on dentine bond strength as a function of air-blowing pressure (air-bp) intensity. Two HEMA-free, acetone-based, one-bottle self-etch adhesives with similar composition except disparate silica filler contents and different bonding resin viscosities were investigated. The high-filler-containing adhesive (G-Bond) featured a lower viscous bonding resin with inherent thixotropic resin (TR) properties compared to the low-filler-containing adhesive (iBond) exhibiting a higher viscous bonding resin with non-thixotropic resin (NTR) properties. Shear bond strength tests for each adhesive with low (1.5bar; 0.15MPa; n=16) and high (3.0bar; 0.30MPa; n=16) air-bp application were performed after specimen storage in distilled water (24h; 37.0±1.0°C). Results were analysed using a Student's t-test to identify statistically significant differences (padhesive specimens were morphologically characterised by SEM. Statistically significant bond strength differences were obtained for the thixotropic resin adhesive (high-pressure: 24.6MPa, low-pressure: 9.6MPa). While high air-bp specimens provided SEM images revealing resin-plugged dentine tubules, resin tags and only marginally blister structures, low air-bp left copious droplets and open dentine tubules. In contrast, the non-thixotropic resin adhesive showed no significant bond strength differences (high-pressure: 9.3MPa, low-pressure: 7.6MPa). A pressure-dependent distinct influence of bonding resin thixotropy and viscosity on dentine bond strength has been demonstrated. Stronger adhesion with high air-bp application is explained by improved resin fluidity and facilitated resin penetration into dentine tubules. Filler particles used in adhesive systems may induce thixotropic effects in bonding resin layers, accounting for improved free-flowing resin properties. In combination with high air

  14. VB studies on bonding features of HNC(←→)HCN

    Institute of Scientific and Technical Information of China (English)

    廖新丽; 吴玮; 莫亦荣; 张乾二


    Within the bonded tableau unitary group approach (BTUGA), a scheme, combined with Pauling's resonance theory to select the predominant valence bond structures for VB calculations, is proposed. This scheme ensures a reliable and illustrative bonding picture in the description of chemical reactions, as exemplified by the isomerization reaction HNCHCN. The computation results account for important bonding features about this isomerization at the ab initio level and explore the mechanism of phenomena such as (i) HCN is more stable than HNC; (ii) the C-N bond first lengthens and then shortens in the vicinity of the transition state; (iii) only H-atom migration is observed in the isomerization process, without the breaking of the CN bond. Our results demonstrate that only a few bonded tableau functions are sufficient enough to provide a visual and reliable bonding picture.

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  16. Computational Chemistry of Adhesive Bonds (United States)

    Phillips, Donald H.


    This investigation is intended to determine the electrical mechanical, and chemical properties of adhesive bonds at the molecular level. The initial determinations will be followed by investigations of the effects of environmental effects on the chemistry and properties of the bond layer.


    Directory of Open Access Journals (Sweden)

    Claudia eLieberwirth


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

  18. Atoms in Valence Bond – AiVB : synopsis and test results

    NARCIS (Netherlands)

    Zielinski, M.L.; van Lenthe, J.H.


    The Atoms in Valence Bond (AiVB) method, a new approach in the Valence Bond, is introduced. This approach combines the ideas behind the early Atoms in Molecules (AIM) developments, e.g. by Moffit [21], to understand a molecular wave function in terms of proper atomic wave functions, with the availab

  19. Dentin-bonding agents

    Directory of Open Access Journals (Sweden)

    João Carlos Gomes


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

  20. 27 CFR 24.153 - Strengthening bonds. (United States)


    ... Strengthening bonds. In any instance where the penal sum of the bond on file becomes insufficient, the principal shall either give a strengthening bond with the same surety to attain a sufficient penal sum or give a... limiting the amount of either bond to less than its full penal sum. Strengthening bonds will show...

  1. 27 CFR 19.246 - Strengthening bonds. (United States)


    ... Strengthening bonds. In all cases when the penal sum of any bond becomes insufficient, the principal shall either give a strengthening bond with the same surety to attain a sufficient penal sum, or give a new... amount of any bond to less than its full penal sum. Strengthening bonds shall show the current date...

  2. Why are Hydrogen Bonds Directional?

    Indian Academy of Sciences (India)



    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.

  3. Physical Nature of Hydrogen Bond

    CERN Document Server

    Zhyganiuk, I V


    The physical nature and the correct definition of hydrogen bond (H-bond) are considered.\\,\\,The influence of H-bonds on the thermodynamic, kinetic, and spectroscopic properties of water is analyzed.\\,\\,The conventional model of H-bonds as sharply directed and saturated bridges between water molecules is incompatible with the behavior of the specific volume, evaporation heat, and self-diffusion and kinematic shear viscosity coefficients of water. On the other hand, it is shown that the variation of the dipole moment of a water molecule and the frequency shift of valence vibrations of a hydroxyl group can be totally explained in the framework of the electrostatic model of H-bond.\\,\\,At the same time, the temperature dependences of the heat capacity of water in the liquid and vapor states clearly testify to the existence of weak H-bonds.\\,\\,The analysis of a water dimer shows that the contribution of weak H-bonds to its ground state energy is approximately 4--5 times lower in comparison with the energy of electr...

  4. Bonding over Dentin Replacement Materials. (United States)

    Meraji, Naghmeh; Camilleri, Josette


    Dentin replacement materials are necessary in large cavities to protect the pulp and reduce the bulk of filling material. These materials are layered with a composite resin restorative material. Microleakage caused by poor bonding of composite resin to underlying dentin replacement material will result in pulp damage. The aim of this study was to characterize the interface between dentin replacement materials and composite resin and to measure the shear bond strength after dynamic aging. Biodentine (Septodont, Saint Maur-des-Fosses, France), Theracal LC (Bisco, Schaumburg, IL), and Fuji IX (GC, Tokyo, Japan) were used as dentin replacement materials. They were then overlaid with a total-etch and bonding agent or a self-etch primer and composite resin or a glass ionomer cement. All combinations were thermocycled for 3000 cycles. The interface was characterized using scanning electron microscopy and elemental mapping. Furthermore, the shear bond strength was assessed. The Biodentine surface was modified by etching. The Theracal LC and Fuji IX microstructure was unchanged upon the application of acid etch. The Biodentine and glass ionomer interface showed an evident wide open space, and glass particles from the glass ionomer adhered to the Biodentine surface. Elemental migration was shown with aluminum, barium, fluorine, and ytterbium present in Biodentine from the overlying composite resin. Calcium was more stable. The bond strength between Theracal LC and composite using a total-etch technique followed by self-etch primer achieved the best bond strength values. Biodentine exhibited the weakest bond with complete failure of bonding shown after demolding and thermocycling. Dynamic aging is necessary to have clinically valid data. Bonding composite resin to water-based dentin replacement materials is still challenging, and further alternatives for restoration of teeth using such materials need to be developed. Copyright © 2017 American Association of Endodontists

  5. Tensile Bond Strength of Latex-Modified Bonded Concrete Overlays (United States)

    Dubois, Cameron; Ramseyer, Chris


    The tensile bond strength of bonded concrete overlays was tested using the in-situ pull-off method described in ASTM C 1583 with the goal of determining whether adding latex to the mix design increases bond strength. One slab of ductile concrete (f'c > 12,000 psi) was cast with one half tined, i.e. roughened, and one half steel-troweled, i.e. smooth. The slab surface was sectioned off and overlay mixtures containing different latex contents cast in each section. Partial cores were drilled perpendicular to the surface through the overlay into the substrate. A tensile loading device applied a direct tensile load to each specimen and the load was increased until failure occurred. The tensile bond strength was then calculated for comparison between the specimens.

  6. Integration of European Bond Markets

    DEFF Research Database (Denmark)

    Christiansen, Charlotte


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

  7. Roll bonding of strained aluminium

    DEFF Research Database (Denmark)

    Staun, Jakob M.


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

  8. Roll bonding of strained aluminium

    DEFF Research Database (Denmark)

    Staun, Jakob M.


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


    Institute of Scientific and Technical Information of China (English)

    JianZhihong; LiChulin


    In this paper a generalized defaultable bond pricing formula is derived by assuming that there exists a defaultable forward rate term structure and that firms in the economy interact when default occurs. Generally,The risk-neutral default intensity χQ is not equal to the empirical or actual default intensity λ,. This paper proves that multiple default intensities are invari-ant under equivalent martingale transformation,given a well-diversified portfolio corresponding to the defaultable bond. Thus one can directly apply default intensities and fractional losses empirically estimated to the evaluation of defaultable bonds or contingent claims.

  10. Direct Bonded Pontic (Laporan Kasus

    Directory of Open Access Journals (Sweden)

    Suhandi Sidjaja


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

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

    CERN Document Server

    Borutzky, Wolfgang


    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...

  12. Fabrication of stainless steel clad tubing. [gas pressure bonding (United States)

    Kovach, C. W.


    The feasibility of producing stainless steel clad carbon steel tubing by a gas pressure bonding process was evaluated. Such a tube product could provide substantial chromium savings over monolithic stainless tubing in the event of a serious chromium shortage. The process consists of the initial assembly of three component tubesets from conventionally produced tubing, the formation of a strong metallurgical bond between the three components by gas pressure bonding, and conventional cold draw and anneal processing to final size. The quality of the tubes produced was excellent from the standpoint of bond strength, mechanical, and forming properties. The only significant quality problem encountered was carburization of the stainless clad by the carbon steel core which can be overcome by further refinement through at least three different approaches. The estimated cost of clad tubing produced by this process is greater than that for monolithic stainless tubing, but not so high as to make the process impractical as a chromium conservation method.

  13. Curli mediate bacterial adhesion to fibronectin via tensile multiple bonds (United States)

    Oh, Yoo Jin; Hubauer-Brenner, Michael; Gruber, Hermann J.; Cui, Yidan; Traxler, Lukas; Siligan, Christine; Park, Sungsu; Hinterdorfer, Peter


    Many enteric bacteria including pathogenic Escherichia coli and Salmonella strains produce curli fibers that bind to host surfaces, leading to bacterial internalization into host cells. By using a nanomechanical force-sensing approach, we obtained real-time information about the distribution of molecular bonds involved in the adhesion of curliated bacteria to fibronectin. We found that curliated E. coli and fibronectin formed dense quantized and multiple specific bonds with high tensile strength, resulting in tight bacterial binding. Nanomechanical recognition measurements revealed that approximately 10 bonds were disrupted either sequentially or simultaneously under force load. Thus the curli formation of bacterial surfaces leads to multi-bond structural components of fibrous nature, which may explain the strong mechanical binding of curliated bacteria to host cells and unveil the functions of these proteins in bacterial internalization and invasion.

  14. 27 CFR 19.245 - Bonds and penal sums of bonds. (United States)


    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Bonds and penal sums of... Bonds and penal sums of bonds. The bonds, and the penal sums thereof, required by this subpart, are as follows: Penal Sum Type of bond Basis Minimum Maximum (a) Operations bond: (1) One plant bond—...

  15. 27 CFR 25.94 - Strengthening bonds. (United States)


    ...) Requirement. When the penal sum of the brewer's bond (calculated as provided in § 25.93) in effect is not... strengthening bond in sufficient penal sum if the surety is the same as on the bond in effect. If the surety is... bond may not in any way release a former bond or limit a bond to less than the full penal sum. (c)...

  16. Repairable chip bonding/interconnect process (United States)

    Bernhardt, Anthony F.; Contolini, Robert J.; Malba, Vincent; Riddle, Robert A.


    A repairable, chip-to-board interconnect process which addresses cost and testability issues in the multi-chip modules. This process can be carried out using a chip-on-sacrificial-substrate technique, involving laser processing. This process avoids the curing/solvent evolution problems encountered in prior approaches, as well is resolving prior plating problems and the requirements for fillets. For repairable high speed chip-to-board connection, transmission lines can be formed on the sides of the chip from chip bond pads, ending in a gull wing at the bottom of the chip for subsequent solder.

  17. Anisotropic bond percolation in two dimensions (United States)

    Arovas, D.; Bhatt, R. N.; Shapiro, B.


    A new single-parameter renormalization-group equation is formulated for anisotropic bond percolation in two dimensions using a position-space renormalization approach. The new equation yields the exact critical line px+py=1 within both the Migdal-Kadanoff decimation and cell renormalization schemes. For large anisotropy, however, an additional critical line appears leading to a spurious divergence in the correlation-length critical exponent. An alternative scheme, which does not preserve the exact critical surface, but yields a correlation-length exponent relatively independent of anisotropy, is also examined.

  18. Hydrogen bonding in tight environments

    DEFF Research Database (Denmark)

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


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

  19. Modified bonded bridge space maintainer. (United States)

    Liegeois, F; Limme, M


    The premature loss of primary teeth can create the need for space maintenance and restoration of function. This article presents a fixed bonded space maintainer, which allows space to be maintained with economy of dental tissues.

  20. Weld bonding of stainless steel

    DEFF Research Database (Denmark)

    Santos, I. O.; Zhang, Wenqi; Goncalves, V.M.


    This paper presents a comprehensive theoretical and experimental investigation of the weld bonding process with the purpose of evaluating its relative performance in case of joining stainless steel parts, against alternative solutions based on structural adhesives or conventional spot...

  1. Adhesives for orthodontic bracket bonding

    Directory of Open Access Journals (Sweden)

    Déborah Daniella Diniz Fonseca


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

  2. Atomically Bonded Transparent Superhydrophobic Coatings

    Energy Technology Data Exchange (ETDEWEB)

    Aytug, Tolga [ORNL


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

  3. Shear Bond Strength of Orthodontic Brackets Bonded to Zirconium Crowns (United States)

    Mehmeti, Blerim; Azizi, Bleron; Kelmendi, Jeta; Iljazi-Shahiqi, Donika; Alar, Željko


    Background An increasing demand for esthetic restorations has resulted in an increased use of all-ceramic restorations, such as zirconium. However, one of the challenges the orthodontist must be willing to face is how to increase bond strength between the brackets and various ceramic restorations.Bond strength can beaffected bybracket type, by the material that bracketsaremade of, and their base surface design or retention mode. ​ Aim: of this study was to perform a comparative analysis of the shear bond strength (SBS) of metallic and ceramic orthodontic brackets bonded to all-zirconium ceramic surfaces used for prosthetic restorations, and also to evaluate the fracture mode of these two types of orthodontic brackets. Material and methods Twenty samples/semi-crowns of all-zirconium ceramic, on which orthodontic brackets were bonded, 10 metallic and 10 ceramic polycrystalline brackets, were prepared for this research. SBS has been testedby Universal Testing Machine, with a load applied using a knife edged rod moving at a fixed rate of 1 mm/min, until failure occurred. The force required to debond the brackets was recorded in Newton, then SBS was calculated to MPa. In addition, the samples were analyzed using a digital camera magnifier to determine Adhesive Remnant Index (ARI). Statistical data were processed using t-test, and the level of significance was set at α = 0.05. Results Higher shear bond strength values were observed in metallic brackets bonded to zirconium crowns compared tothoseof ceramic brackets, with a significant difference. During the test, two of the ceramic brackets were partially or totally damaged. Conclusion Metallic brackets, compared to ceramic polycrystalline brackets, seemed tocreate stronger adhesion with all-zirconium surfaces due to their better retention mode. Also, ceramic brackets showed higher fragility during debonding. PMID:28827846

  4. Molecular structure, heteronuclear resonance assisted hydrogen bond analysis, chemical reactivity and first hyperpolarizability of a novel ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate: a combined DFT and AIM approach. (United States)

    Singh, R N; Kumar, Amit; Tiwari, R K; Rawat, Poonam; Baboo, Vikas; Verma, Divya


    A new ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate (EDPHEDPC) has been synthesized and characterized by FT-IR, (1)H NMR, UV-vis, DART-Mass spectroscopy and elemental analysis. Quantum chemical calculations have been performed by DFT level of theory using B3LYP functional and 6-31G(d,p) as basis set. The (1)H NMR chemical shifts are calculated using gauge including atomic orbitals (GIAO) approach in DMSO as solvent. The time dependent density functional theory (TD-DFT) is used to find the various electronic transitions and their nature within molecule. A combined theoretical and experimental wavenumber analysis confirms the existence of dimer. Topological parameters such as electron density (ρ(BCP)), Laplacian of electron density (nabla(2)ρ(BCP)), kinetic electron energy density (G(BCP)), potential electron density (V(BCP)) and the total electron energy density (H(BCP)) at bond critical points (BCP) have been analyzed by Bader's 'Atoms in molecules' AIM theory in detail. The intermolecular hydrogen bond energy of dimer is calculated as -12.51 kcal/mol using AIM calculations. AIM ellipticity analysis is carried out to confirm the presence of resonance assisted intra and intermolecular hydrogen bonds in dimer. The calculated thermodynamic parameters show that reaction is exothermic and non-spontaneous at room temperature. The local reactivity descriptors such as Fukui functions (f(k)(+), f(k)(-)), local softnesses (s(k)(-), s(k)(+)) and electrophilicity indices (ω(k)(+), ω(k)(-)) analyses are performed to determine the reactive sites within molecule. Nonlinear optical (NLO) behavior of title compound is investigated by the computed value of first hyperpolarizability (β(0)). Copyright © 2012 Elsevier B.V. All rights reserved.

  5. Dentin bond optimization using the dimethyl sulfoxide-wet bonding strategy: A 2-year in vitro study. (United States)

    Stape, Thiago Henrique Scarabello; Tjäderhane, Leo; Tezvergil-Mutluay, Arzu; Yanikian, Cristiane Rumi Fujiwara; Szesz, Anna Luiza; Loguercio, Alessandro Dourado; Martins, Luís Roberto Marcondes


    This study evaluated a new approach, named dimethyl sulfoxide (DMSO)-wet bonding, to produce more desirable long-term prospects for the ultrafine interactions between synthetic polymeric biomaterials and the inherently hydrated dentin substrate. Sound third molars were randomly restored with/without DMSO pretreatment using a total-etch (Scocthbond Multipurpose: SBMP) and a self-etch (Clearfil SE Bond: CF) adhesive systems. Restored teeth (n=10)/group were sectioned into sticks and submitted to different analyses: micro-Raman determined the degree of conversion inside the hybrid layer (DC); resin-dentin microtensile bond strength and fracture pattern analysis at 24h, 1year and 2 years of aging; and nanoleakage evaluation at 24h and 2 years. DMSO-wet bonding produced significantly higher 24h bond strengths for SBMP that were sustained over the two-year period, with significantly less adhesive failures. Similarly, DMSO-treated CF samples presented significantly higher bond strength than untreated samples at two years. Both adhesives had significant less adhesive failures at 2 years with DMSO. DMSO had no effect on DC of SBMP, but significantly increased the DC of CF. DMSO-treated SBMP samples presented reduced silver uptake compared to untreated samples after aging. Biomodification of the dentin substrate by the proposed strategy using DMSO is a suitable approach to produce more durable hybrid layers with superior ability to withstand hydrolytic degradation over time. Although the active role of DMSO on dentin bond improvement may vary according to monomer composition, its use seems to be effective on both self-etch and etch-and-rinse bonding mechanisms. Copyright © 2016 The Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

  6. LAMMPS Framework for Directional Dynamic Bonding

    DEFF Research Database (Denmark)


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

  7. A New Approach for Studying Bond Rupture/Closure of a Spiro Benzopyran Photochromic Material: Reactivity Descriptors Derived from Frontier Orbitals and DFT Computed Electrostatic Potential Energy Surface Maps

    Directory of Open Access Journals (Sweden)

    M. S. A. Abdel-Mottaleb


    Full Text Available This paper focuses on computations technique within the framework of the TD-DFT theory for studying the relationship between structure-properties of reversible conversion of photochromic materials. Specifically, we report on 1′,3′-dihydro-8-methoxy-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-(2H-indole] (SP and its isomers. TD-DFT calculated UV-Vis electronic spectra of the closed and open isomers of this photochromic material are in excellent agreement with the experimental results. Moreover, this paper reports on the results of theoretical investigations of reactivity indices that may govern the conversion between spiropyrans and its isomers. In addition, the solvent and rigidity of the medium significantly control the thermal bleaching of the photogenerated colored isomers and hence the switch ability pattern of the photochromic material. The effect of molecular structure computed by DFT in gas-phase and solvents on Cspiro-O bond length has been shown to correlate with photochromic properties. For this compound, DFT optimized geometry could be used to predict photochromism. Furthermore, in an attempt to predict the driving force for MC → SP, this work explores, for the first time, profitable exploitation of the calculated and visualized mapped electrostatic potential energy surfaces (ESP map. Interestingly, it seems that the electrostatic potential forces over the molecular fragments govern spirobond rupture/closure reactions. Thermodynamically, all-trans-colored isomer (CTT is the most stable merocyanine-like form.

  8. Ionic strength and pH effect on the Fe(III)-imidazolate bond in the heme pocket of horseradish peroxidase: an EPR and UV-visible combined approach. (United States)

    Laurenti, E; Suriano, G; Ghibaudi, E M; Ferrari, R P


    The effects of chloride, dihydrogenphosphate and ionic strength on the spectroscopic properties of horseradish peroxidase in aqueous solution at pH=3.0 were investigated. A red-shift (lambda=408 nm) of the Soret band was observed in the presence of 40 mM chloride; 500 mM dihydrogenphosphate or chloride brought about a blue shift of the same band (lambda=370 nm). The EPR spectrum of the native enzyme at pH 3.0 was characterized by the presence of two additional absorption bands in the region around g=6, with respect to pH 6.5. Chloride addition resulted in the loss of these features and in a lower rhombicity of the signal. A unique EPR band at g=6.0 was obtained as a result of the interaction between HRP and dihydrogenphosphate, both in the absence and presence of 40 mM Cl-. We suggest that a synergistic effect of low pH, Cl- and ionic strength is responsible for dramatic modifications of the enzyme conformation consistent with the Fe(II)-His170 bond cleavage. Dihydrogenphosphate as well as high chloride concentrations are shown to display an unspecific effect, related to ionic strength. A mechanistic explanation for the acid transition of HRP, previously observed by Smulevich et al. [Biochemistry 36 (1997) 640] and interpreted as a pure pH effect, is proposed.

  9. Vibrational spectra (experimental and theoretical), molecular structure, natural bond orbital, HOMO-LUMO energy, Mulliken charge and thermodynamic analysis of N'-hydroxy-pyrimidine-2-carboximidamide by DFT approach. (United States)

    Jasmine, N Jeeva; Muthiah, P Thomas; Arunagiri, C; Subashini, A


    The FT-IR, FT-Raman, (1)H, (13)C NMR and UV-Visible spectral measurements of N'-hydroxy-pyrimidine-2-carboximidamide (HPCI) and complete analysis of the observed spectra have been proposed. DFT calculation has been performed and the structural parameters of the compound was determined from the optimized geometry with 6-311+G(d,p) basis set and giving energies, harmonic vibrational frequencies and force constants. The results of the optimized molecular structure are presented and compared with the experimental. The geometric parameters, harmonic vibrational frequencies and chemical shifts were compared with the experimental data of the molecule. The title compound, C5H6N4O, is approximately planar, with an angle of 11.04 (15)°. The crystal structure is also stabilized by intermolecular N-H⋯O, N-H⋯N, O-H⋯N, C-H⋯O hydrogen bond and offset π-π stacking interactions. The influences of hydroxy and carboximidamide groups on the skeletal modes and proton chemical shifts have been investigated. Moreover, we have not only simulated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) but also determined the transition state and band gap. The kinetic, thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intermolecular electronic interactions and their stabilization energy. The thermodynamic properties like entropies and their correlations with temperatures were also obtained from the harmonic frequencies of the optimized structure.

  10. Measures of RNA metabolism rates: Toward a definition at the level of single bonds. (United States)

    Wachutka, Leonhard; Gagneur, Julien


    We give an overview of experimental and computational methods to estimate RNA metabolism rates genome-wide. We then advocate a local definition of RNA metabolism rate at the level of individual phosphodiester bonds. Rates of formation and disappearance of individual bonds are unambiguously defined, in contrast to rates of complete transcripts. We show that over previous approaches, the recently developed transient transcriptome sequencing (TT-seq) protocol allows for estimation of metabolism rates of individual bonds with least positional bias.

  11. 27 CFR 26.69 - Strengthening bonds. (United States)


    ... Liquors and Articles in Puerto Rico Bonds § 26.69 Strengthening bonds. In all cases where the penal sum of... surety to attain a sufficient penal sum, or give a new bond to cover the entire liability. Strengthening... penal sum. Strengthening bonds shall show the current date of execution and the effective date....

  12. Reduced form models of bond portfolios


    Matti Koivu; Teemu Pennanen


    We derive simple return models for several classes of bond portfolios. With only one or two risk factors our models are able to explain most of the return variations in portfolios of fixed rate government bonds, inflation linked government bonds and investment grade corporate bonds. The underlying risk factors have natural interpretations which make the models well suited for risk management and portfolio design.

  13. 27 CFR 24.146 - Bonds. (United States)


    .... (c) Wine vinegar plant bond. The proprietor of a wine vinegar plant who withdraws wine from a bonded wine premises without payment of tax for use in the manufacture of vinegar shall file a bond on TTB F 5510.2, Bond Covering Removal to and Use of Wine at Vinegar Plant, to ensure the payment of the tax...

  14. Interface Fracture in Adhesively Bonded Shell Structures

    DEFF Research Database (Denmark)

    Jensen, Henrik Myhre


    Two methods for the prediction of crack propagation through the interface of adhesively bonded shells are discussed. One is based on a fracture mechanics approach; the other is based on a cohesive zone approach. Attention is focussed on predicting the shape of the crack front and the critical...... stress required to propagate the crack under quasi-static conditions. The fracture mechanical model is theoretically sound and it is accurate and numerically stable. The cohesive zone model has some advantages over the fracture mechanics based model. It is easier to generalise the cohesive zone model...... to take into account effects such as plastic deformation in the adhering shells, and to take into account effects of large local curvatures of the interface crack front. The comparison shows a convergence of the results based on the cohesive zone model towards the results based on a fracture mechanics...

  15. Welding, Bonding and Fastening, 1984 (United States)

    Buckley, J. D. (Editor); Stein, B. A. (Editor)


    A compilation of papers presented in a joint NASA, American Society for Metals, The George Washington University, American Welding Soceity, and Society of Manufacturing Engineers conference on Welding, Bonding, and Fastening at Langley Research Center, Hampton, VA, on October 23 to 25, 1984 is given. Papers were presented on technology developed in current research programs relevant to welding, bonding, and fastening of structural materials required in fabricating structures and mechanical systems used in the aerospace, hydrospace, and automotive industries. Topics covered in the conference included equipment, hardware and materials used when welding, brazing, and soldering, mechanical fastening, explosive welding, use of unique selected joining techniques, adhesives bonding, and nondestructive evaluation. A concept of the factory of the future was presented, followed by advanced welding techniques, automated equipment for welding, welding in a cryogenic atmosphere, blind fastening, stress corrosion resistant fasteners, fastening equipment, explosive welding of different configurations and materials, solid-state bonding, electron beam welding, new adhesives, effects of cryogenics on adhesives, and new techniques and equipment for adhesive bonding.

  16. Sol-gel approach to in situ creation of high pH-resistant surface-bonded organic-inorganic hybrid zirconia coating for capillary microextraction (in-tube SPME). (United States)

    Alhooshani, Khalid; Kim, Tae-Young; Kabir, Abuzar; Malik, Abdul


    A novel zirconia-based hybrid organic-inorganic sol-gel coating was developed for capillary microextraction (CME) (in-tube SPME). High degree of chemical inertness inherent in zirconia makes it very difficult to covalently bind a suitable organic ligand to its surface. In the present work, this problem was addressed from a sol-gel chemistry point of view. Principles of sol-gel chemistry were employed to chemically bind a hydroxy-terminated silicone polymer (polydimethyldiphenylsiloxane, PDMDPS) to a sol-gel zirconia network in the course of its evolution from a highly reactive alkoxide precursor undergoing controlled hydrolytic polycondensation reactions. A fused silica capillary was filled with a properly designed sol solution to allow for the sol-gel reactions to take place within the capillary for a predetermined period of time (typically 15-30 min). In the course of this process, a layer of the evolving hybrid organic-inorganic sol-gel polymer got chemically anchored to the silanol groups on the capillary inner walls via condensation reaction. At the end of this in-capillary residence time, the unbonded part of the sol solution was expelled from the capillary under helium pressure, leaving behind a chemically bonded sol-gel zirconia-PDMDPS coating on the inner walls. Polycyclic aromatic hydrocarbons, ketones, and aldehydes were efficiently extracted and preconcentrated from dilute aqueous samples using sol-gel zirconia-PDMDPS coated capillaries followed by thermal desorption and GC analysis of the extracted solutes. The newly developed sol-gel hybrid zirconia coatings demonstrated excellent pH stability, and retained the extraction characteristics intact even after continuous rinsing with a 0.1 M NaOH solution for 24 h. To our knowledge, this is the first report on the use of a sol-gel zirconia-based hybrid organic-inorganic coating as an extraction medium in solid phase microextraction (SPME).

  17. Halogen Bonding: An AIM Analysis of the Weak Interactions

    Institute of Scientific and Technical Information of China (English)

    ZOU, Jian-Wei; LU, Yun-Xiang; YU, Qing-Sen; ZHANG, Hua-Xin; JIANG, Yong-Jun


    A series of complexes formed between halogen-containing molecules and ammonia have been investigated by means of the atoms in molecules (AIM) approach to gain a deeper insight into halogen bonding. The existence of the halogen bond critical points (XBCP) and the values of the electron density (ρb) and Laplacian of electron density (▽2pb) at the XBCP reveal the closed-shell interactions in these complexes. Integrated atomic properties such as charge, energy, polarization moment, volume of the halogen bond donor atoms, and the corresponding changes (△) upon complexation have been calculated. The present calculations have demonstrated that the halogen bond represents different AIM properties as compared to the well-documented hydrogen bond. Both the electron density and the Laplacian of electron density at the XBCP have been shown to correlate well with the interaction energy, which indicates that the topological parameters at the XBCP can be treated as a good measure of the halogen bond strength.In addition, an excellent linear relationship between the interatomic distance d(X…N) and the logarithm of ρb has been established.

  18. Bonding and Integration Technologies for Silicon Carbide Based Injector Components (United States)

    Halbig, Michael C.; Singh, Mrityunjay


    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.

  19. Three methods to measure RH bond energies

    Energy Technology Data Exchange (ETDEWEB)

    Berkowitz, J. [Argonne National Lab., IL (United States); Ellison, G.B. [Univ. of Colorado, Boulder, CO (United States). Dept. of Chemistry and Biochemistry; Gutman, D. [Catholic Univ. of America, Washington, DC (United States). Dept. of Chemistry


    In this paper the authors compare and contrast three powerful methods for experimentally measuring bond energies in polyatomic molecules. The methods are: radical kinetics; gas phase acidity cycles; and photoionization mass spectroscopy. The knowledge of the values of bond energies are a basic piece of information to a chemist. Chemical reactions involve the making and breaking of chemical bonds. It has been shown that comparable bonds in polyatomic molecules, compared to the same bonds in radicals, can be significantly different. These bond energies can be measured in terms of bond dissociation energies.

  20. Halogen Bonding in Organic Synthesis and Organocatalysis. (United States)

    Bulfield, David; Huber, Stefan M


    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.


    Directory of Open Access Journals (Sweden)



    Full Text Available On the cross-point of two of the most important and inseparable Freudian questions: What is a father?and, What a woman wants?, this paper begins a reflection about the women’s place in the Freudianarticulation of the relationship between the father and the social bond. In fact, the Freudian father, thanksto the law mediation which he is its agent, has as a function the regulation of the pleasure that participatesin the social bond, making this way possible the human community. On the other hand, the support ofthe human community is the bond among brothers, as well as Freud presents it in his foundational textof the Law. How to precise the women’s place in this arrangement? The reflection stands out this thatexceeds the Father’s Law and that Freud sets on women’s account, initially under the figure of heropposition to the culture.

  2. Anodic bonding using a hybrid electrode with a two-step bonding process (United States)

    Wei, Luo; Jing, Xie; Yang, Zhang; Chaobo, Li; Yang, Xia


    A two-step bonding process using a novel hybrid electrode is presented. The effects of different electrodes on bonding time, bond strength and the bonded interface are analyzed. The anodic bonding is studied using a domestic bonding system, which carries out a detailed analysis of the integrity of the bonded interface and the bond strength measurement. With the aid of the hybrid electrode, a bubble-free anodic bonding process could be accomplished within 15-20 min, with a shear strength in excess of 10 MPa. These results show that the proposed method has a high degree of application value, including in most wafer-level MEMS packaging.

  3. Optimal Investment in Structured Bonds

    DEFF Research Database (Denmark)

    Jessen, Pernille; Jørgensen, Peter Løchte


    and consider different utility functions and trading strategies. Our results show that investors should include structured bonds in their optimal portfolio only if they cannot access the index underlying the option directly and only if the products then provide sufficient diversification to compensate......Retail structured products regularly receive much criticism from financial experts but seem to remain popular with investors. This article considers a generic structured product: the principal-protected index-linked note (structured bond), which resembles a portfolio insurance contract. The purpose...



    Revesz, A.


    From the analysis of optical properties of noncrystalline (nc) and the corresponding crystalline solids with predominantly covalent bonds a bonding order parameter, F, is derived. This parameter reveals differences between nc solids which are characterized by similar degree of short-range-order as, e.g., amorphous Si (F ≤ 0.8) and vitreous SiO2 (F ≈ 1). Both the optical and electrical properties indicate that, in contrast to amorphous solids, the electronic states in vitreous solids may remai...

  5. Performance bond: conditional or unconditional


    Supardi, Azizan; Yaakob, Jamaluddin; Adnan, Hamimah


    In construction contracts, a 'performance bond' is a bond taken out by the contractor, usually with a bank or insurance company (in return for payment of a premium), for the benefit of and at the request of the employer, in a stipulated maximum sum of liability and enforceable by the employer in the event of the contractor's default, repudiation or insolvency, as stated by Nigel M Robinson et. al. in his book, Construction Law in Singapore and Malaysia. He further added that there are two typ...

  6. Anodically bonded submicron microfluidic chambers. (United States)

    Dimov, S; Bennett, R G; Córcoles, A; Levitin, L V; Ilic, B; Verbridge, S S; Saunders, J; Casey, A; Parpia, J M


    We demonstrate the use of anodic bonding to fabricate cells with characteristic size as large as 7 x 10 mm(2), with height of approximately 640 nm, and without any internal support structure. The cells were fabricated from Hoya SD-2 glass and silicon wafers, each with 3 mm thickness to maintain dimensional stability under internal pressure. Bonding was carried out at 350 degrees C and 450 V with an electrode structure that excluded the electric field from the open region. We detail fabrication and characterization steps and also discuss the design of the fill line for access to the cavity.

  7. Anodically bonded submicron microfluidic chambers (United States)

    Dimov, S.; Bennett, R. G.; Córcoles, A.; Levitin, L. V.; Ilic, B.; Verbridge, S. S.; Saunders, J.; Casey, A.; Parpia, J. M.


    We demonstrate the use of anodic bonding to fabricate cells with characteristic size as large as 7×10 mm2, with height of ≈640 nm, and without any internal support structure. The cells were fabricated from Hoya SD-2 glass and silicon wafers, each with 3 mm thickness to maintain dimensional stability under internal pressure. Bonding was carried out at 350 °C and 450 V with an electrode structure that excluded the electric field from the open region. We detail fabrication and characterization steps and also discuss the design of the fill line for access to the cavity.

  8. Novel Position-Space Renormalization Group for Bond Directed Percolation in Two Dimensions


    KAYA, H.; Erzan, A.


    A new position-space renormalization group approach is investigated for bond directed percolation in two dimensions. The threshold value for the bond occupation probabilities is found to be $p_c=0.6443$. Correlation length exponents on time (parallel) and space (transverse) directions are found to be $\

  9. Template-Directed meta-Selective Olefination of Aryl C–H Bonds



    Authors: Jinquan Yu ### Abstract The most common bond in many organic compounds is the C–H bond. Hence, it is a great challenge to selectively cleave a particular C–H bond in the presence of multiple ones. One of most widely used approach to this problem is the use of -chelating directing groups (1). However, the insertion of the transition metal is strictly restricted to the ortho-C–H bond through a six- or seven-membered cyclic pre-transition state (TS). Although many strategies ha...

  10. Volatility Transmission between Bond and Stock Markets: Case of Emerging Financial Markets

    Directory of Open Access Journals (Sweden)

    Amir Saadaoui


    Full Text Available This paper investigates the transmission of market volatility between the emerging stock and bond markets. In order to examine this relation between the bond and stock market, we use the BEKK GARCH model; a decomposition approach of the multivariate GARCH (1, 1 model. The outcome of this study displays a significant relation between bond and stock index and the incidence of the interest rate in this transmission. Besides, there is a transmission of volatility between the bond and stock index demonstrated by the DCC GARCH graph.

  11. Perimeter ring currents in benzenoids from Pauling bond orders


    Fowler, P.W.; Myrvold, W.; Jenkinson, D; Bird, W.H.


    It is shown that the ring currents in perimeter hexagonal rings of Kekulean benzenoids, as estimated\\ud within the Randić conjugated-circuit model, can be calculated directly without tedious pairwise\\ud comparison of Kekulé structures or Kekulé counting for cycle-deleted subgraphs. Required are only\\ud the Pauling bond orders of perimeter bonds and the number of Kekulé structures of the benzenoid,\\ud both readily available from the adjacency matrix of the carbon skeleton. This approach provid...

  12. Essays on European bond markets

    NARCIS (Netherlands)

    Cheung, Y.C.


    This dissertation focused on a number of issues that are of importance in the current European bond market. In the past years, the fiscal policy of the Eurozone members, advances in the technology of trading platforms and the introduction of a single currency have reshaped the fixed income markets

  13. Essays on European bond markets

    NARCIS (Netherlands)

    Cheung, Y.C.


    This dissertation focused on a number of issues that are of importance in the current European bond market. In the past years, the fiscal policy of the Eurozone members, advances in the technology of trading platforms and the introduction of a single currency have reshaped the fixed income markets i

  14. Non-bonded ultrasonic transducer (United States)

    Eoff, J.M.


    A mechanically assembled non-bonded ultrasonic transducer includes a substrate, a piezoelectric film, a wetting agent, a thin metal electrode, and a lens held in intimate contact by a mechanical clamp. No epoxy or glue is used in the assembly of this device.

  15. On double bonds in fullerenes

    Directory of Open Access Journals (Sweden)

    Stepenshchikov D. G.


    Full Text Available Various distributions of double carbon bonds in the fullerenes have been considered in the paper from the point that they are absent in the pentagonal rings. The appropriate classification of the fullerenes has been built. The results may be used when modeling the fullerenes of a given topology and calculating their physical-chemical properties

  16. Bonding Elastomers To Metal Substrates (United States)

    Dickerson, George E.; Kelley, Henry L.


    Improved, economical method for bonding elastomers to metals prevents failures caused by debonding. In new technique, vulcanization and curing occur simultaneously in specially designed mold that acts as form for desired shape of elastomer and as container that positions and supports metal parts. Increases interface adhesion between metal, adhesive, and elastomer.

  17. Machine Gun Liner Bond Strength (United States)


    explosive bonding of pure tantalum, several tantalum alloys, and Stellite 25 (an alloy of cobalt, chrome , nickel, and tungsten) in a liner...Difficulties have been experienced in machining an explosively- clad tantalum alloy in an M242 Bushmaster barrel [6].) One disadvantage of Stellite 25 was

  18. Effect of moisture, saliva, and blood contamination on the shear bond strength of brackets bonded with a conventional bonding system and self-etched bonding system (United States)

    Prasad, Mandava; Mohamed, Shamil; Nayak, Krishna; Shetty, Sharath Kumar; Talapaneni, Ashok Kumar


    Background: The success of bonding brackets to enamel with resin bonding systems is negatively affected by contamination with oral fluids such as blood and saliva. The new self-etch primer systems combine conditioning and priming agents into a single application, making the procedure more cost effective. Objective: The purpose of the study was to investigate the effect of moisture, saliva and blood contamination on shear bond strength of orthodontic brackets bonded with conventional bonding system and self-etch bonding system. Materials and Methods: Each system was examined under four enamel surface conditions (dry, water, saliva, and blood), and 80 human teeth were divided into two groups with four subgroups each of 10 according to enamel surface condition. Group 1 used conventional bonding system and Group 2 used self-etched bonding system. Subgroups 1a and 2a under dry enamel surface conditions; Subgroups 1b and 2b under moist enamel surface condition; Subgroups 3a and 3b under saliva enamel surface condition and Subgroup 4a and 4b under blood enamel surface condition. Brackets were bonded, and all the samples were then submitted to a shear bond test with a universal testing machine with a cross head speed of 1mm/sec. Results: The results showed that the contamination reduced the shear bond strength of all groups. In self-etch bonding system water and saliva had significantly higher bond strength when compared to other groups. Conclusion: It was concluded that the blood contamination showed lowest bond strength from both bonding systems. Self-etch bonding system resulted in higher bond strength than conventional bonding system under all conditions except the dry enamel surface. PMID:24678210

  19. System Response Analysis and Model Order Reduction, Using Conventional Method, Bond Graph Technique and Genetic Programming

    Directory of Open Access Journals (Sweden)

    Lubna Moin


    Full Text Available This research paper basically explores and compares the different modeling and analysis techniques and than it also explores the model order reduction approach and significance. The traditional modeling and simulation techniques for dynamic systems are generally adequate for single-domain systems only, but the Bond Graph technique provides new strategies for reliable solutions of multi-domain system. They are also used for analyzing linear and non linear dynamic production system, artificial intelligence, image processing, robotics and industrial automation. This paper describes a unique technique of generating the Genetic design from the tree structured transfer function obtained from Bond Graph. This research work combines bond graphs for model representation with Genetic programming for exploring different ideas on design space tree structured transfer function result from replacing typical bond graph element with their impedance equivalent specifying impedance lows for Bond Graph multiport. This tree structured form thus obtained from Bond Graph is applied for generating the Genetic Tree. Application studies will identify key issues and importance for advancing this approach towards becoming on effective and efficient design tool for synthesizing design for Electrical system. In the first phase, the system is modeled using Bond Graph technique. Its system response and transfer function with conventional and Bond Graph method is analyzed and then a approach towards model order reduction is observed. The suggested algorithm and other known modern model order reduction techniques are applied to a 11th order high pass filter [1], with different approach. The model order reduction technique developed in this paper has least reduction errors and secondly the final model retains structural information. The system response and the stability analysis of the system transfer function taken by conventional and by Bond Graph method is compared and

  20. System Response Analysis and Model Order Reduction, Using Conventional Method, Bond Graph Technique and Genetic Programming

    Directory of Open Access Journals (Sweden)

    Shahid Ali


    Full Text Available This research paper basically explores and compares the different modeling and analysis techniques and than it also explores the model order reduction approach and significance. The traditional modeling and simulation techniques for dynamic systems are generally adequate for single-domain systems only, but the Bond Graph technique provides new strategies for reliable solutions of multi-domain system. They are also used for analyzing linear and non linear dynamic production system, artificial intelligence, image processing, robotics and industrial automation. This paper describes a unique technique of generating the Genetic design from the tree structured transfer function obtained from Bond Graph. This research work combines bond graphs for model representation with Genetic programming for exploring different ideas on design space tree structured transfer function result from replacing typical bond graph element with their impedance equivalent specifying impedance lows for Bond Graph multiport. This tree structured form thus obtained from Bond Graph is applied for generating the Genetic Tree. Application studies will identify key issues and importance for advancing this approach towards becoming on effective and efficient design tool for synthesizing design for Electrical system. In the first phase, the system is modeled using Bond Graph technique. Its system response and transfer function with conventional and Bond Graph method is analyzed and then a approach towards model order reduction is observed. The suggested algorithm and other known modern model order reduction techniques are applied to a 11th order high pass filter [1], with different approach. The model order reduction technique developed in this paper has least reduction errors and secondly the final model retains structural information. The system response and the stability analysis of the system transfer function taken by conventional and by Bond Graph method is compared and

  1. Method for fusion bonding thermoplastic composites

    Energy Technology Data Exchange (ETDEWEB)

    Benatar, A.; Gutowski, T.G.


    Bonding of thermoplastic composites is a critical step in the manufacture of aerospace structures. The objective of this project is to investigate different methods for fusion bonding thermoplastic composites quickly, with a good bond strength, and without warping and deconsolidation. This is best accomplished by heating and melting the thermoplastic on the bond surface only, and then pressing the parts together for a fusion bond. For this purpose, a variety of surface heating techniques were examined for bonding of PEEK and J Polymer composites. These included: resistance heating, infrared heating, induction heating, dielectric/microwave heating, and ultrasonic welding. 20 references, 10 figures, 1 table.

  2. Optimising hydrogen bonding in solid wood

    DEFF Research Database (Denmark)

    Engelund, Emil Tang


    The chemical bonds of wood are both covalent bonds within the wood polymers and hydrogen bonds within and between the polymers. Both types of bonds are responsible for the coherence, strength and stiffness of the material. The hydrogen bonds are more easily modified by changes in load, moisture...... and temperature. The distribution of bond lengths was examined using infrared spectroscopy (ATR-FTIR) both prior to treatments and after. The results show that the absorbance bands of the spectra related to the hydroxyl and carboxyl stretching vibrations were changed by the treatments. Apparently, the first...

  3. The coefficient of bond thermal expansion measured by extended x-ray absorption fine structure. (United States)

    Fornasini, P; Grisenti, R


    The bond thermal expansion is in principle different from the lattice expansion and can be measured by correlation sensitive probes such as extended x-ray absorption fine structure (EXAFS) and diffuse scattering. The temperature dependence of the coefficient α(bond)(T) of bond thermal expansion has been obtained from EXAFS for CdTe and for Cu. A coefficient α(tens)(T) of negative expansion due to tension effects has been calculated from the comparison of bond and lattice expansions. Negative lattice expansion is present in temperature intervals where α(bond) prevails over α(tens); this real-space approach is complementary but not equivalent to the Grüneisen theory. The relevance of taking into account the asymmetry of the nearest-neighbours distribution of distances in order to get reliable bond expansion values and the physical meaning of the third cumulant are thoroughly discussed.

  4. Strength of Bond Covenants and Bond Assessment Framework

    Directory of Open Access Journals (Sweden)

    Noel Yahanpath


    Full Text Available We examine bond covenants of 29 New Zealand bond issues between 2001 and 2007.Results from the study indicate that protection provided for bondholders is weak and limited.On average, only 2-3 types of covenants are embedded with the issues and only 27% of thesecovenants provide full protection to the bondholders. However, bondholders are not compensated for taking the additional risk. We propose an alternative assessment framework that directly assesses the level of protection offered to bondholders. We calculate thecovenant quality score for the issues and classify them into four levels of protection: very high protection, moderate, low and very low. Recent legislative changes will go some way towards improving investor protection and confidence, but the effect is yet to be seen. This proposed scoring framework can be used by potential investors to complement the traditional credit ratings when making their investment decisions.

  5. The genesis of the quantum theory of the chemical bond

    CERN Document Server

    Esposito, S


    An historical overview is given of the relevant steps that allowed the genesis of the quantum theory of the chemical bond, starting from the appearance of the new quantum mechanics and following later developments till approximately 1931. General ideas and some important details are discussed concerning molecular spectroscopy, as well as quantum computations for simple molecular systems performed within perturbative and variational approaches, for which the Born-Oppenheimer method provided a quantitative theory accounting for rotational, vibrational and electronic states. The novel concepts introduced by the Heitler-London theory, complemented by those underlying the method of the molecular orbitals, are critically analyzed along with some of their relevant applications. Further improvements in the understanding of the nature of the chemical bond are also considered, including the ideas of one-electron and three-electron bonds introduced by Pauling, as well as the generalizations of the Heitler-London theory ...

  6. Fast and accurate predictions of covalent bonds in chemical space (United States)

    Chang, K. Y. Samuel; Fias, Stijn; Ramakrishnan, Raghunathan; von Lilienfeld, O. Anatole


    We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated σ bonding to hydrogen, as well as σ and π bonding between main-group elements, occurring in small sets of iso-valence-electronic molecules with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order Taylor expansions of covalent bonding potentials can achieve high accuracy if (i) the alchemical interpolation is vertical (fixed geometry), (ii) it involves elements from the third and fourth rows of the periodic table, and (iii) an optimal reference geometry is used. This leads to near linear changes in the bonding potential, resulting in analytical predictions with chemical accuracy (˜1 kcal/mol). Second order estimates deteriorate the prediction. If initial and final molecules differ not only in composition but also in geometry, all estimates become substantially worse, with second order being slightly more accurate than first order. The independent particle approximation based second order perturbation theory performs poorly when compared to the coupled perturbed or finite difference approach. Taylor series expansions up to fourth order of the potential energy curve of highly symmetric systems indicate a finite radius of convergence, as illustrated for the alchemical stretching of H 2+ . Results are presented for (i) covalent bonds to hydrogen in 12 molecules with 8 valence electrons (CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, GeH4, AsH3, H2Se, HBr); (ii) main-group single bonds in 9 molecules with 14 valence electrons (CH3F, CH3Cl, CH3Br, SiH3F, SiH3Cl, SiH3Br, GeH3F, GeH3Cl, GeH3Br); (iii) main-group double bonds in 9 molecules with 12 valence electrons (CH2O, CH2S, CH2Se, SiH2O, SiH2S, SiH2Se, GeH2O, GeH2S, GeH2Se); (iv) main-group triple bonds in 9 molecules with 10 valence electrons (HCN, HCP, HCAs, HSiN, HSi

  7. Bond Graph Modeling and Simulation of Mechatronic Systems

    DEFF Research Database (Denmark)

    Habib, Tufail; Nielsen, Kjeld; Jørgensen, Kaj Asbjørn


    One of the demanding steps in the design and development of Mechatronic systems is to develop the initial model to visualize the response of a system. The Bond Graph (BG) method is a graphical approach for the design of multidomain systems. That is ideal for visualizing the essential characterist......One of the demanding steps in the design and development of Mechatronic systems is to develop the initial model to visualize the response of a system. The Bond Graph (BG) method is a graphical approach for the design of multidomain systems. That is ideal for visualizing the essential...... characteristics of a system. This paper explores the BG method as a modeling approach to develop Mechatronic systems; a case study about the Radar Antenna pedestal drive system is comprehensively addressed. Flow of energy between different functional elements of the system and their causalities are analyzed...

  8. High–Precise Micro Bonding Process using a Focused Stream of Hot Air

    DEFF Research Database (Denmark)

    Andrijasevic, Daniela; Bissacco, Giuliano; Giouroudi, I.


    This paper discusses a new approach to adhesive microbonding which can overcome restrictions or drawbacks of the conventional MEMS bonding techniques. The main advantages of this technique are: low process temperature, multi material applicability, partial reversibility and partial biocompatibili...

  9. Total synthesis of bryostatin 7 via C-C bond-forming hydrogenation. (United States)

    Lu, Yu; Woo, Sang Kook; Krische, Michael J


    The marine macrolide bryostatin 7 is prepared in 20 steps (longest linear sequence) and 36 total steps with five C-C bonds formed using hydrogenative methods. This approach represents the most concise synthesis of any bryostatin reported, to date.

  10. Shear bond strength of two resin cements to human root dentin using three dentin bonding agents. (United States)

    Gogos, C; Stavrianos, C; Kolokouris, I; Economides, N; Papadoyannis, I


    This study compared the bond strength of two resin cements to human root dentin when used with three bonding agents. The materials used were Rely X ARC and Perma Cem, two one-bottle bonding agents (Single Bond, Bond-1) and one self-etching bonding agent (Clearfil SE Bond). The dentin was obtained from single rooted human teeth, and the specimens were treated with either 15% EDTA or 37% phosphoric acid to remove the smear layer, except in groups where the self-etching bonding agent was used. The resin cements were placed on dentin surfaces with the use of bonding agents. Shear bond strength (SBS) was tested using a single plane shear test assembly. The dentin specimens were divided into 10 groups. Eight groups were pre-treated with EDTA or phosphoric acid to remove the smear layer, followed by a bonding agent (Bond-1 or Single Bond) and resin cement (Rely X or Perma Cem). In the two remaining groups, the smear layer was left intact, and the two resins cements were used in combination with the self-etching bonding agent (Clearfil SE Bond). No statistically significant differences were observed among the eight groups treated with one-bottle bonding agents. The mean bond strengths of the two groups treated with the self-etching bonding agent did not differ significantly from each other but were both significantly greater than the bond strengths of all the other groups. The results of this study also showed that EDTA can be used as an alternative to phosphoric acid in bonding procedures for resin cements. However, the bond strengths of resin cements, in combination with a self-etching bonding agent, were significantly greater than those of the same cements when used with one-bottle bonding agents.

  11. VB studies on bonding features of HNCHCN

    Institute of Scientific and Technical Information of China (English)

    LIAO; Xinli(


    [1]Skurski, P., Gutowski, M., Simons, J., Ab initio electronic structure of HCN- and HNC-dipole-bound anions and a description of electron loss upon tautomerization, J. Chem. Phys., 2001, 114(17): 7443-7449.[2]Jursic, B. S., Complete basis set ab initio study of potential energy surfaces of the dissociation recombination reaction HCNH++e(-), J. Mol. Struct., 1999, 487(3): 211-220.[3]Abashkin, Y., Russo, N., Toscano, M., Transition states and energy barriers from density functional studies: representative isomerization reactions, Int. J. Quantum Chem., 1994, 52: 695-704.[4]Bentley, J. A., Bowman, J. M., Gazdy, B. et al., A global ab initio potential for HCN/HNC exact vibrational energies and comparision to experiment, Chem. Phys. Lett., 1992, 198(6): 563-569.[5]Bentley, J. A., Huang, C. M., Wyatt, R. E., Highly vibrationally excited HCN/HNC: eigenvalues, wave functions, and stimulated emission pumping spectra, J. Chem. Phys., 1992, 98(7): 5207-5221.[6]Peric, M., Mladrenovic, M., Peyerimhoff, S. D. et al., Ab initio study of the isomerization HNC-HCN, 1. Ab initio calculation of the HNV reversible HCN potential surface and the corresponding energy-levels, Chem. Phys., 1983, 82: 317-336.[7]Zhang, Q. E., Li, X. Z., Bonded tableau method for many-electron systems, J. Mol. Struct. (Theochem.), 1989, 198: 413-425.[8]Li, X. Z., Zhang, Q. E., Bonded tableau unitary group approach to the many-electron correlation problem, Int. J. Quantum Chem., 1989, 36: 599-632.[9]Li, J. B., Wu, W., New algorithm for nonorthogonal ab initio valence-bond calculations, Theor. Chim. Acta, 1994, 89: 105-121.[10]Wu, W., Mo, Y. R., Zhang, Q. E., On the resonance theory, J. Mol. Struct., 1993, 283: 227-236.[11]Mo, Y. R., Wu, W., Zhang, Q. E., Valence bond description for the ground state and several low-lying excited states of LiH, J. Mol. Struct., 1993, 283: 237-249.[12]Pauling, L., The Nature of Chemical Bond, 3rd ed., Ithaca, New York: Cornell

  12. LETTER TO THE EDITOR: Electronic structure and bonding properties in layered ternary carbide Ti3SiC2 (United States)

    Zhou, Yanchun; Sun, Zhimei


    Ab initio calculations based on the density-functional pseudopotential approach have been used to study the electronic structure and chemical bonding in layered machinable Ti3SiC2 ceramic. The calculations reveal that all three types of bonding - metallic, covalent and ionic - contribute to the bonding in Ti3SiC2. The high electric conductivity is attributed to the metallic bonding parallel to the basal plane and the high modulus and high melting point are attributed to the strong Ti-C-Ti-C-Ti covalent bond chains in the structure.

  13. Bonding effectiveness of a new 'multi-mode' adhesive to enamel and dentine. (United States)

    Hanabusa, Masao; Mine, Atsushi; Kuboki, Takuo; Momoi, Yasuko; Van Ende, Annelies; Van Meerbeek, Bart; De Munck, Jan


    Self-etch adhesives are well adopted in general practice, obviously primarily thanks to their ease of use and fast application time. Nevertheless, phosphoric acid is still often recommended to beforehand etch enamel following a so-called 'selective' enamel-etch technique, this in particular when most cavity margins end in enamel. The purpose of this study was to test if a new one-step adhesive can be applied in a multi-mode manner, this following different, either 'full' or 'selective', self-etch and etch-and-rinse approaches. Specific research hypotheses tested were that prior phosphoric-acid etching did not affect the bonding effectiveness of the one-step adhesive to enamel and dentine, and that the bonding effectiveness to dentine was also not affected when the adhesive was applied either following a 'dry-bonding' or 'wet-bonding' etch-and-rinse technique. The micro-tensile bond strength (μTBS) of the one-step self-etch adhesive G-Bond Plus (GC, Tokyo, Japan; 1-SEA) was measured when it was bonded to bur-cut enamel following either a 'self-etch' or an 'etch-and-rinse' adhesive protocol, and to bur-cut dentine when applied following either a 'self-etch', a 'dry-bonding' or a 'wet-bonding' etch-and-rinse adhesive protocol. Bond-strength testing was corroborated by ultra-structural analysis of the interfacial interaction at enamel and dentine using transmission electron microscopy (TEM). Prior phosphoric-acid etching significantly increased the bonding effectiveness of the 1-SEA to enamel. A clearly enhanced micro-retentive surface was revealed by TEM. To dentine, no statistically significant difference in bonding effectiveness was recorded when the 1-SEA was either applied following a self-etch or both etch-and-rinse approaches. The 'dry-bonding' etch-and-rinse protocol was significantly more effective than its 'wet-bonding' version. TEM however revealed indications of low-quality hybridisation following both etch-and-rinse approaches, in particular in the form

  14. Rhodium-Catalyzed C-C Bond Formation via Heteroatom-Directed C-H Bond Activation

    Energy Technology Data Exchange (ETDEWEB)

    Colby, Denise; Bergman, Robert; Ellman, Jonathan


    Once considered the 'holy grail' of organometallic chemistry, synthetically useful reactions employing C-H bond activation have increasingly been developed and applied to natural product and drug synthesis over the past decade. The ubiquity and relative low cost of hydrocarbons makes C-H bond functionalization an attractive alternative to classical C-C bond forming reactions such as cross-coupling, which require organohalides and organometallic reagents. In addition to providing an atom economical alternative to standard cross - coupling strategies, C-H bond functionalization also reduces the production of toxic by-products, thereby contributing to the growing field of reactions with decreased environmental impact. In the area of C-C bond forming reactions that proceed via a C-H activation mechanism, rhodium catalysts stand out for their functional group tolerance and wide range of synthetic utility. Over the course of the last decade, many Rh-catalyzed methods for heteroatom-directed C-H bond functionalization have been reported and will be the focus of this review. Material appearing in the literature prior to 2001 has been reviewed previously and will only be introduced as background when necessary. The synthesis of complex molecules from relatively simple precursors has long been a goal for many organic chemists. The ability to selectively functionalize a molecule with minimal pre-activation can streamline syntheses and expand the opportunities to explore the utility of complex molecules in areas ranging from the pharmaceutical industry to materials science. Indeed, the issue of selectivity is paramount in the development of all C-H bond functionalization methods. Several groups have developed elegant approaches towards achieving selectivity in molecules that possess many sterically and electronically similar C-H bonds. Many of these approaches are discussed in detail in the accompanying articles in this special issue of Chemical Reviews. One approach

  15. Semiconductor thin film transfer by wafer bonding and advanced ion implantation layer splitting technologies (United States)

    Lee, Tien-Hsi

    Wafer bonding is an attractive technology for modern semiconductor and microelectronic industry due to its variability in allowing combination of materials. Initially, the bonding of wafers of the same material, such as silicon-silicon wafer bonding has been major interest. In the meantime, research interest has shifted to the bonding of dissimilar materials such as silicon to quartz or to sapphire. Thermal stress coming from the different expansion coefficients usually is a barrier to the success of dissimilar material bonding. Thermal stress may cause debonding, sliding, cracking, thermal misfit dislocations, or film wrinkle to impair the quality of the transferred layer. This dissertation presents several effective approaches to solve the thermal stress problem. These approaches concern bonding processes (low vacuum bonding and storage), thinning (advanced ion implantation layer splitting), and annealing processes (accumulative effect of blister generation) and are combined to design the best heat-treatment cycle. For this propose the concept of hot bonding is used in order to effectively minimize the thermal mismatch of dissimilar material bonding during the bonding and thinning procedures. During the initial bonding and bond strengthening phase, the difference in the temperature between bonding and annealing processes should be decreased as much as possible to avoid excessive thermal stresses. This concept can be realized either by increasing the bonding temperature or by decreasing the annealing temperature. A thinning technique has to employed that can thin the device wafer before debonding occurs due to the thermal stress generated either from the cooling-down process in the first case or by the annealing process itself in the late case. The ion implantation layer splitting method, also known as the Smart-cutsp°ler process, developed by Bruel at LEIT in France is a practical thinning technique which satisfies the above requirement. In the study, an

  16. Compression analysis of rectangular elastic layers bonded between rigid plates

    Energy Technology Data Exchange (ETDEWEB)

    Hsiang-Chuan Tsai [National Taiwan University of Science and Technology, Taipei (China). Dept. of Construction Engineering


    An elastic layer bonded between two rigid plates has higher compression stiffness than the elastic layer without bonding. While the finite element method can be applied to calculate the stiffness, the compression stiffness of bonded rectangular layers derived through a theoretical approach in this paper provides a convenient way for parametric study. Based on two kinematics assumptions, the governing equation for the mean pressure is derived from the equilibrium equations. Using the approximate shear boundary condition, the mean pressure is solved and the compression stiffness of the bonded rectangular layer is then established in an explicit single-series form. Through the solved pressure, the horizontal displacements are derived from the corresponding equilibrium equations, from which the shear stress on the bonding surface can be found. It is found that the effect of the rectangular aspect on the compression stiffness is significant only when Poisson's ratio is near 0.5. For the smaller Poisson's ratio, the compression stiffness of the rectangular layer can be approximated by the formula for the infinite-strip layer of the same shape factor. (author)

  17. Social-bond strength influences vocally mediated recruitment to mobbing. (United States)

    Kern, Julie M; Radford, Andrew N


    Strong social bonds form between individuals in many group-living species, and these relationships can have important fitness benefits. When responding to vocalizations produced by groupmates, receivers are expected to adjust their behaviour depending on the nature of the bond they share with the signaller. Here we investigate whether the strength of the signaller-receiver social bond affects response to calls that attract others to help mob a predator. Using field-based playback experiments on a habituated population of wild dwarf mongooses (Helogale parvula), we first demonstrate that a particular vocalization given on detecting predatory snakes does act as a recruitment call; receivers were more likely to look, approach and engage in mobbing behaviour than in response to control close calls. We then show that individuals respond more strongly to these recruitment calls if they are from groupmates with whom they are more strongly bonded (those with whom they preferentially groom and forage). Our study, therefore, provides novel evidence about the anti-predator benefits of close bonds within social groups.

  18. Cooperativity in Surface Bonding and Hydrogen Bonding of Water and Hydroxyl at Metal Surfaces

    DEFF Research Database (Denmark)

    Schiros, T.; Ogasawara, H.; Naslund, L. A.;


    of the mixed phase at metal surfaces. The surface bonding can be considered to be similar to accepting a hydrogen bond, and we can thereby apply general cooperativity rules developed for hydrogen-bonded systems. This provides a simple understanding of why water molecules become more strongly bonded...... to the surface upon hydrogen bonding to OH and why the OH surface bonding is instead weakened through hydrogen bonding to water. We extend the application of this simple model to other observed cooperativity effects for pure water adsorption systems and H3O+ on metal surfaces.......We examine the balance of surface bonding and hydrogen bonding in the mixed OH + H2O overlayer on Pt(111), Cu(111), and Cu(110) via density functional theory calculations. We find that there is a cooperativity effect between surface bonding and hydrogen bonding that underlies the stability...

  19. Implicit Hamiltonian formulation of bond graphs

    NARCIS (Netherlands)

    Golo, G.; Schaft, A.J. van der; Breedveld, P.C.; Maschke, B.M.


    This paper deals with mathematical formulation of bond graphs. It is proven that the power continuous part of bond graphs, the junction structure, can be associated with a Dirac structure and that equations describing a bond graph model correspond to an implicit port-controlled Hamiltonian system wi

  20. Low temperature anodic bonding to silicon nitride

    DEFF Research Database (Denmark)

    Weichel, Steen; Reus, Roger De; Bouaidat, Salim;


    Low-temperature anodic bonding to stoichiometric silicon nitride surfaces has been performed in the temperature range from 3508C to 4008C. It is shown that the bonding is improved considerably if the nitride surfaces are either oxidized or exposed to an oxygen plasma prior to the bonding. Both bulk...

  1. 27 CFR 19.516 - Bond account. (United States)


    ... maximum penal sum, he shall maintain an account of his bond and he shall charge the bond with the amount... return. Where a bond in less than the maximum penal sum has been allocated among two or more plants, as... the penal sum allocated to that plant. (Sec. 201, Pub. L. 85-859, 72 Stat. 1356, as amended (26...

  2. 27 CFR 19.244 - Unit bond. (United States)


    ... sum which represents the penal sum (computed in accordance with § 19.245) for operations at and withdrawals from each plant. If the penal sum of the bond covering a plant, or the penal sum allocated to any... reflected by the penal sum in the bond for such plant. The unit bond shall be conditioned that the...

  3. 27 CFR 19.243 - Withdrawal bond. (United States)


    ... to each plant covered by the bond the part of the total sum which represents the penal sum (computed in accordance with § 19.245) for each such plant. If the penal sum of the bond covering a plant, or the penal sum allocated to any plant (where the bond covers more than one plant), is in an amount...

  4. Halogen Bonding in Hypervalent Iodine Compounds. (United States)

    Catalano, Luca; Cavallo, Gabriella; Metrangolo, Pierangelo; Resnati, Giuseppe; Terraneo, Giancarlo

    Halogen bonds occur when electrophilic halogens (Lewis acids) attractively interact with donors of electron density (Lewis bases). This term is commonly used for interactions undertaken by monovalent halogen derivatives. The aim of this chapter is to show that the geometric features of the bonding pattern around iodine in its hypervalent derivatives justify the understanding of some of the longer bonds as halogen bonds. We suggest that interactions directionality in ionic and neutral λ(3)-iodane derivatives is evidence that the electron density distribution around iodine atoms is anisotropic, a region of most positive electrostatic potential exists on the extensions of the covalent bonds formed by iodine, and these positive caps affect, or even determine, the crystal packing of these derivatives. For instance, the short cation-anion contacts in ionic λ(3)-iodane and λ(5)-iodane derivatives fully match the halogen bond definition and geometrical prerequisites. The same holds for the short contacts the cation of ionic λ(3)-iodanes forms with lone-pair donors or the short contacts given by neutral λ(3)-iodanes with incoming nucleophiles. The longer and weaker bonds formed by iodine in hypervalent compounds are usually called secondary bondings and we propose that the term halogen bond can also be used. Compared to the term secondary bond, halogen bond may possibly be more descriptive of some bonding features, e.g., its directionality and the relationships between structure of interacting groups and interaction strength.

  5. 25 CFR 214.4 - Bonds. (United States)


    ... 25 Indians 1 2010-04-01 2010-04-01 false Bonds. 214.4 Section 214.4 Indians BUREAU OF INDIAN AFFAIRS, DEPARTMENT OF THE INTERIOR ENERGY AND MINERALS LEASING OF OSAGE RESERVATION LANDS, OKLAHOMA, FOR... reserved to change the amount of the bond in any particular case, or to require a new bond in...

  6. Valence-Bond Theory and Chemical Structure. (United States)

    Klein, Douglas J.; Trinajstic, Nenad


    Discussed is the importance of valence bond theory on the quantum-mechanical theory of chemical structure and the nature of the chemical bond. Described briefly are early VB theory, development of VB theory, modern versions, solid-state applications, models, treatment in textbooks, and flaws in criticisms of valence bond theory. (KR)

  7. Hydroxide catalysis bonding of silicon carbide

    NARCIS (Netherlands)

    Veggel, A.A. van; Ende, D.A. van den; Bogenstahl, J.; Rowan, S.; Cunningham, W.; Gubbels, G.H.M.; Nijmeijer, H.


    For bonding silicon carbide optics, which require extreme stability, hydroxide catalysis bonding is considered [Rowan, S., Hough, J. and Elliffe, E., Silicon carbide bonding. UK Patent 040 7953.9, 2004. Please contact Mr. D. Whiteford for further information:]. This techn

  8. Heat Bonding of Irradiated Ethylene Vinyl Acetate (United States)

    Slack, D. H.


    Reliable method now available for joining parts of this difficult-tobond material. Heating fixture encircles ethylene vinyl acetate multiplesocket part, providing heat to it and to tubes inserted in it. Fixtures specially designed to match parts to be bonded. Tube-and-socket bonds made with this technique subjected to tensile tests. Bond strengths of 50 percent that of base material obtained consistently.

  9. 36 CFR 9.48 - Performance bond. (United States)


    ... 36 Parks, Forests, and Public Property 1 2010-07-01 2010-07-01 false Performance bond. 9.48... MINERALS MANAGEMENT Non-Federal Oil and Gas Rights § 9.48 Performance bond. (a) Prior to approval of a plan of operations, the operator shall be required to file a suitable performance bond with...

  10. 43 CFR 23.9 - Performance bond. (United States)


    ... 43 Public Lands: Interior 1 2010-10-01 2010-10-01 false Performance bond. 23.9 Section 23.9 Public... LANDS § 23.9 Performance bond. (a)(1) Upon approval of an exploration plan or mining plan, the operator shall be required to file a suitable performance bond of not less than $2,000 with satisfactory...

  11. 36 CFR 9.13 - Performance bond. (United States)


    ... 36 Parks, Forests, and Public Property 1 2010-07-01 2010-07-01 false Performance bond. 9.13... MINERALS MANAGEMENT Mining and Mining Claims § 9.13 Performance bond. (a) Upon approval of a plan of operations the operator shall be required to file a suitable performance bond with satisfactory...

  12. 25 CFR 216.8 - Performance bond. (United States)


    ... 25 Indians 1 2010-04-01 2010-04-01 false Performance bond. 216.8 Section 216.8 Indians BUREAU OF... RECLAMATION OF LANDS General Provisions § 216.8 Performance bond. (a) Upon approval of an exploration plan or mining plan, the operator shall be required to file a suitable performance bond of not less than...

  13. Rebond strength of bonded lingual wire retainers

    NARCIS (Netherlands)

    van Westing, K.; Algera, T.J.; Kleverlaan, C.J.


    There is no consensus in the literature concerning the rebonding procedure for orthodontic retainers. The aim of this in vitro study was to evaluate the bond and rebond strength of retainers bonded to enamel surfaces with and without composite remnants. The retainers were bonded with Excite and



  15. Energy-based analysis of biochemical cycles using bond graphs. (United States)

    Gawthrop, Peter J; Crampin, Edmund J


    Thermodynamic aspects of chemical reactions have a long history in the physical chemistry literature. In particular, biochemical cycles require a source of energy to function. However, although fundamental, the role of chemical potential and Gibb's free energy in the analysis of biochemical systems is often overlooked leading to models which are physically impossible. The bond graph approach was developed for modelling engineering systems, where energy generation, storage and transmission are fundamental. The method focuses on how power flows between components and how energy is stored, transmitted or dissipated within components. Based on the early ideas of network thermodynamics, we have applied this approach to biochemical systems to generate models which automatically obey the laws of thermodynamics. We illustrate the method with examples of biochemical cycles. We have found that thermodynamically compliant models of simple biochemical cycles can easily be developed using this approach. In particular, both stoichiometric information and simulation models can be developed directly from the bond graph. Furthermore, model reduction and approximation while retaining structural and thermodynamic properties is facilitated. Because the bond graph approach is also modular and scaleable, we believe that it provides a secure foundation for building thermodynamically compliant models of large biochemical networks.

  16. 19 CFR 125.32 - Merchandise delivered to a bonded store or bonded warehouse. (United States)


    ... warehouse. 125.32 Section 125.32 Customs Duties U.S. CUSTOMS AND BORDER PROTECTION, DEPARTMENT OF HOMELAND... Merchandise delivered to a bonded store or bonded warehouse. When merchandise is carried, carted or lightered to and received in a bonded store or bonded warehouse, the proprietor or his representative...

  17. Improving orthodontic bonding to silver amalgam. (United States)

    Zachrisson, B U; Büyükyilmaz, T; Zachrisson, Y O


    Flat rectangular tabs (n = 84) prepared from lathe-cut amalgam (ANA 2000) were subjected to aluminum oxide sandblasting or roughening with a diamond bur. Mandibular incisor edgewise brackets were bonded to these tabs using: Concise (Bis-GMA resin); one of three metal-bonding adhesives, viz., Superbond C&B (4-META resin), Panavia Ex (10-MDP Bis-GMA resin) or Geristore (composite base); and Concise after application of the intermediate resins All-Bond 2 Primers A+B, or the Scotch-Bond Multi-Purpose (SBMP) system. All specimens were stored in water at 37 degrees C for 24 hours before tensile bond strength testing. Alignment and uniform loading during testing were secured by engaging a hook in a circular ring soldered onto the bracket slot before bonding. Similar control brackets (n = 12) were bonded with Concise to extracted caries-free mandibular incisors. Bond failure sites were classified by a modified ARI system. Mean tensile bond strengths in the experimental group ranged from 3.4 to 6.4 MPa--significantly weaker than the control sample (13.2 MPa). Bond failure generally occurred at the amalgam/adhesive interface. Superbond C&B created the strongest bonds to amalgam; according to ANOVA and Duncan's Multiple-Range test, they were significantly stronger than the bonds with Panavia Ex and Concise, with Geristore in between. However, the bond strength of Concise to sandblasted amalgam was comparable to the Superbond C&B bonds when coupled with an intermediate application of All-Bond 2 Primers A+B. The SBMP, on the other hand, was less effective.(ABSTRACT TRUNCATED AT 250 WORDS)

  18. Current aspects on bonding effectiveness and stability in adhesive dentistry. (United States)

    Cardoso, M V; de Almeida Neves, A; Mine, A; Coutinho, E; Van Landuyt, K; De Munck, J; Van Meerbeek, B


    Improved dental adhesive technology has extensively influenced modern concepts in restorative dentistry. In light of minimal-invasive dentistry, this new approach promotes a more conservative cavity design, which basically relies on the effectiveness of current enamel-dentine adhesives. Nowadays, the interaction of adhesives with the dental substrate is based on two different strategies, commonly described as an etch-and-rinse and a self-etch approach. In an attempt to simplify the bonding technique, manufacturers have decreased the number of steps necessary for the accomplishment of the bonding procedure. As a consequence, two-step etch-and-rinse and one-step (self-etch) adhesives were introduced and gained rapid popularity in the dental market due to their claimed user-friendliness and lower technique sensitivity. However, many concerns have been raised on the bonding effectiveness of these simplified adhesives, especially in terms of durability, although this tends to be very material dependent. In order to blend all the adhesive components into one single solution, one-step adhesives were made more acidic and hydrophilic. Unfortunately, these properties induce a wide variety of seemingly unrelated problems that may jeopardize the effectiveness and stability of adhesion to the dental substrate. Being more susceptible to water sorption and thus nanoleakage, these adhesives are more prone to bond degradation and tend to fail prematurely as compared to their multi-step counterparts. Incidentally, another factor that may interfere with the bonding effectiveness of adhesives is the technique used for caries removal and cavity preparation. Several tools are on the market today to effectively remove carious tissue, thereby respecting the current trend of minimum intervention. Despite their promising performance, such techniques modify the tooth substrate in different aspects, possibly affecting bonding effectiveness. Altogether, we may conclude that not only the

  19. Effect of ethanol-wet-bonding technique on resin–enamel bonds

    Directory of Open Access Journals (Sweden)

    Muhammet Kerim Ayar


    Conclusion: The ethanol-wet-bonding technique may increase the bond strength of commercial adhesives to enamel. The chemical composition of the adhesives can affect the bond strength of adhesives when bonding to acid-etched enamel, using the ethanol-wet-bonding technique. Some adhesive systems used in the present study may simultaneously be applied to enamel and dentin using ethanol-wet-bonding. Furthermore, deploying ethanol-wet-bonding for the tested commercial adhesives to enamel can increase the adhesion abilities of these adhesives to enamel.

  20. Effect of diamond bur cutting efficacy on dentin bond strengths of different bonding systems

    Directory of Open Access Journals (Sweden)

    Shirani F.


    Full Text Available "nBackground and Aim: As composite-dentin bond strength is affected by cavity preparation and the bond strength of composite resin to new and used bur prepared dentin has not yet been evaluated, this study evaluated the effects of cutting dentin with different cutting efficacy (new and used of burs on composite-dentin shear bond strength using self-etching primer bonding system and total etching bonding system. "nMaterials and Methods: Sixty caries free human 3rd molar were sectioned in occlosal surface to expose dentin, then polished with silicon carbide paper and randomly divided into four groups. Each group was prepared in a depth of 0.5mm of dentin, using new diamond bur, or used diamond bur. To change into a used bur, each new rough diamond bur had to work on bovine enamel for 30 minutes, under a load of 150g. Then, each group was bonded, using a total etch adhesive (single Bond or a self etch adhesive (clearfil SE Bond So there were 4 groups : 1-SE Bond, New bur; 2-SE Bond , used bur; 3-Single Bond , New bur ; 4-Single Bond, used bur. Similar composite capsules(Filtek Z250 were bonded to dentin surface and cured. specimens were stored in physiologic saline for 48h at 370 c , then put under shearing load to define composite - dentin shear bond strength. Results were interpreted via statistical analysis (T-test & two - way variance. "nResults: Shear bond strength of each group was as follows: 1-(27.3Mpa, 2-(33.5Mpa, 3-(16.9Mpa 4-(19.3Mpa. Statistical analysis proved that shear bond strength of used diamond bur prepared groups (2,4 was more than new diamond bur prepared ones (1,3. This statistical difference, specially, was seen between SE Bond groups (1,2 but not between single Bond groups (3,4. Also, shear bond strength of (SE Bond bonded groups (1,2 were more significantly than (single Bond bonded ones (3,4. "nConclusion: This study show that Bur cutting efficiency influences composite - dentin shear bond strength especially when the

  1. Hydrogen Bonding to Alkanes: Computational Evidence

    DEFF Research Database (Denmark)

    Hammerum, Steen; Olesen, Solveig Gaarn


    The structural, vibrational, and energetic properties of adducts of alkanes and strong cationic proton donors were studied with composite ab initio calculations. Hydrogen bonding in [D-H+ H-alkyl] adducts contributes to a significant degree to the interactions between the two components, which...... is substantiated by NBO and AIM results. The hydrogen bonds manifest themselves in the same manner as conventional hydrogen bonds, D-H bond elongation, D-H vibrational stretching frequency red shift and intensity increase, and adduct stabilization. The alkane adducts also exhibit elongation of the C-H bonds...

  2. Valuing Convertible Bonds Based on LSRQM Method

    Directory of Open Access Journals (Sweden)

    Jian Liu


    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.

  3. Diffusion bonding of copper to niobium (United States)

    Wagner, Adrian R.

    Processes used to join metal to ceramic at low temperatures have proven to be inefficient because multiple brazing cycles with different brazing temperatures and braze filler metals are required. Even though this is reproducible and robust, it is not ideal due to the manufacturing time and cost associated with multiple brazing cycles. A more efficient and cost effective process is to utilize the diffusion bonding technique to join different metallic layers prior to joining the entire ceramic assembly in one brazing cycle. In this study, the diffusion bonding of copper to niobium was examined. To the author's knowledge, the diffusion bonding of Cu to Nb has not been researched, and the diffusion of Cu into Nb or Nb into Cu has not been observed. A series of diffusion bonding experiments were conducted to determine the optimal bonding time, temperature, and pressure for the Cu-Nb system. The diffusion bonded samples were evaluated using mechanical testing and microscopy. Results from characterization indicate that diffusion of Nb into Cu occurs, and a robust bond with no interfacial voids is formed using different combinations of bonding parameters. The diffusion of Nb into Cu and with failure occurring outside the diffusion bonded region during all mechanical testing indicate that Cu can be bonded to Nb via the diffusion bonding technique.

  4. Bond Strength of Resin Cements to Dentin Using New Universal Bonding Agents (United States)


    indications. The goal of dental adhesives is to provide an equally effective bond to two hard tissues of different nature (Van Meerbeek, 2011). Bonding...tests: An analysis of 50 investigations on bond strength. Quint Int. 1997;28:717–723. Bisco. “All-Bond Universal Light-Cured Dental Adhesive ...Dentsply. “Prime & Bond Elect Universal Dental Adhesive Directions for Use.” Available at:

  5. Liquidity in Government versus Covered Bond Markets

    DEFF Research Database (Denmark)

    Dick-Nielsen, Jens; Gyntelberg, Jacob; Sangill, Thomas

    We present findings on the secondary market liquidity of government and covered bonds in Denmark before, during and after the 2008 financial crisis. The analysis focuses on wholesale trading in the two markets and is based on a complete transaction level dataset covering November 2007 until end...... 2011. Overall, our findings suggest that Danish benchmark covered bonds by and large are as liquid as Danish government bonds - including in periods of market stress. Before the financial crisis of 2008, government bonds were slightly more liquid than covered bonds. During the crisis, trading continued...... in both markets but the government bond market experienced a brief but pronounced decline in market liquidity while liquidity in the covered bond market was more robust - partly reflective of a number of events as well as policy measures introduced in the autumn of 2008. After the crisis, liquidity...

  6. Bonding PMMA microfluidics using commercial microwave ovens (United States)

    Toossi, A.; Moghadas, H.; Daneshmand, M.; Sameoto, D.


    In this paper, a novel low-cost, rapid substrate-bonding technique is successfully applied to polymethyl methacrylate (PMMA) microfluidics bonding for the first time. This technique uses a thin intermediate metallic microwave susceptor layer at the interface of the bonding site (microchannels) which produces localized heating required for bonding during microwave irradiation. The metallic susceptor pattern is designed using a multiphysics simulation model developed in ANSYS Multiphysics software (high-frequency structural simulation (HFSS) coupled with ANSYS-Thermal). In our experiments, the required microwave energy for bonding is delivered using a relatively inexpensive, widely accessible commercial microwave oven. Using this technique, simple PMMA microfluidics prototypes are successfully bonded and sealed in less than 35 seconds with a minimum measured bond strength of 1.375 MPa.

  7. Liquidity in Government versus Covered Bond Markets

    DEFF Research Database (Denmark)

    Dick-Nielsen, Jens; Gyntelberg, Jacob; Sangill, Thomas

    in both markets but the government bond market experienced a brief but pronounced decline in market liquidity while liquidity in the covered bond market was more robust - partly reflective of a number of events as well as policy measures introduced in the autumn of 2008. After the crisis, liquidity......We present findings on the secondary market liquidity of government and covered bonds in Denmark before, during and after the 2008 financial crisis. The analysis focuses on wholesale trading in the two markets and is based on a complete transaction level dataset covering November 2007 until end...... 2011. Overall, our findings suggest that Danish benchmark covered bonds by and large are as liquid as Danish government bonds - including in periods of market stress. Before the financial crisis of 2008, government bonds were slightly more liquid than covered bonds. During the crisis, trading continued...

  8. Effectiveness of immediate bonding of etch-and-rinse adhesives to simplified ethanol-saturated dentin

    Directory of Open Access Journals (Sweden)

    Leandro Afonso Guimarães


    Full Text Available This study examined the immediate bond strength of etch-and-rinse adhesives to demineralized dentin saturated with either water or absolute ethanol. The research hypothesis was that there would be no difference in bond strength to dentin between water or ethanol wet-bonding techniques. The medium dentin of 20 third molars was exposed (n = 5. The dentin surface was then acid-etched, left moist and randomly assigned to be saturated via either water wet-bonding (WBT or absolute ethanol wet-bonding (EBT. The specimens were then treated with one of the following etch-and-rinse adhesive systems: a 3-step, water-based system (Adper Scotchbond Multipurpose, or SBMP or a 2-step, ethanol/water-based system (Adper Single Bond 2, or SB. Resin composite build-ups were then incrementally constructed. After water storage for 24 h at 37°C, the tensile strength of the specimens was tested in a universal testing machine (0.5 mm/min. Data were analyzed by two-way ANOVA and Tukey's test (a = 5%. The failure modes were verified using a stereomicroscope (40'. For both adhesives, no significant difference in bond strength was observed between WBT and EBT (p > 0.05. The highest bond strength was observed for SB, regardless of the bonding technique (p < 0.05. No significant interaction between adhesives and bonding techniques was noticed (p = 0.597. There was a predominance of adhesive failures for all tested groups. The EBT and WBT displayed similar immediate bond strength means for both adhesives. The SB adhesive exhibited higher means for all conditions tested. Further investigations are needed to evaluate long-term bonding to dentin mediated by commercial etch-and-rinse adhesives using the EBT approach.

  9. Bonds and bands in semiconductors

    CERN Document Server

    Phillips, Jim


    This classic work on the basic chemistry and solid state physics of semiconducting materials is now updated and improved with new chapters on crystalline and amorphous semiconductors. Written by two of the world's pioneering materials scientists in the development of semiconductors, this work offers in a single-volume an authoritative treatment for the learning and understanding of what makes perhaps the world's most important engineered materials actually work. Readers will find: --' The essential principles of chemical bonding, electron energy bands and their relationship to conductive and s

  10. Bump bonding of pixel systems

    Energy Technology Data Exchange (ETDEWEB)

    Lozano, M. E-mail:; Cabruja, E.; Collado, A.; Santander, J.; Ullan, M


    A pixel detector consists of an array of radiation sensing elements which is connected to an electronic read-out unit. Many different ways of making this connection between these two different devices are currently being used or considered to be used in the next future. Bonding techniques such as flip chip technology can present real advantages because they allow very fine pitch and a high number of I/Os. This paper presents a review of the different flip chip technologies available and their suitability for manufacturing pixel detectors. The particular problems concerning testing of pixel detectors and thermal issues related to them are pointed out.

  11. Bump bonding of pixel systems

    CERN Document Server

    Lozano, M; Collado, A; Santander, J; Ullán, M


    A pixel detector consists of an array of radiation sensing elements which is connected to an electronic read-out unit. Many different ways of making this connection between these two different devices are currently being used or considered to be used in the next future. Bonding techniques such as flip chip technology can present real advantages because they allow very fine pitch and a high number of I/Os. This paper presents a review of the different flip chip technologies available and their suitability for manufacturing pixel detectors. The particular problems concerning testing of pixel detectors and thermal issues related to them are pointed out.

  12. Bonded and Stitched Composite Structure (United States)

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


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

  13. 27 CFR 19.956 - Amount of bond. (United States)


    ... of bond. The penal sum of the bond is based on the total quantity of distilled spirits to be produced... increased, and the bond is not in the maximum penal sum, a new or strengthening bond shall be obtained....

  14. Density Functionals of Chemical Bonding

    Directory of Open Access Journals (Sweden)

    Mihai V. Putz


    Full Text Available The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global-local levels electronic structures in general and of chemical bonds in special. Becke-Edgecombe and author’s Markovian electronic localization functions are discussed at atomic, molecular and solid state levels. Then, the analytical survey of the main workable kinetic, exchange, and correlation density functionals within local and gradient density approximations is undertaken. The hierarchy of various energy functionals is formulated by employing both the parabolic and statistical correlation degree of them with the electronegativity and chemical hardness indices by means of quantitative structure-property relationship (QSPR analysis for basic atomic and molecular systems.

  15. Metallic bonding and cluster structure

    Energy Technology Data Exchange (ETDEWEB)

    Soler, Jose M. [Department of Physics, Lyman Laboratory, Harvard University, Cambridge, Massachusetts 02138 (United States); Departamento de Fisica de la Materia Condensada, Universidad Autonoma de Madrid, E-28049 Madrid, (Spain); Beltran, Marcela R. [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-360, Mexico Distrito Federal, 01000 Mexico (Mexico); Michaelian, Karo [Instituto de Fisica, Universidad Nacional Autonoma de Mexico, Apartado Postal 20-364, Mexico Distrito Federal, 01000 Mexico (Mexico); Garzon, Ignacio L. [Departamento de Fisica de la Materia Condensada, Universidad Autonoma de Madrid, E-28049 Madrid, (Spain); Instituto de Fisica, Universidad Nacional Autonoma de Mexico, Apartado Postal 20-364, Mexico Distrito Federal, 01000 Mexico (Mexico); Ordejon, Pablo [Institut de Ciencia de Materials de Barcelona-CSIC, Campus de la U.A.B., 08193 Bellaterra, Barcelona, (Spain); Sanchez-Portal, Daniel [Department of Physics and Materials Research Laboratory, University of Illinois, Urbana, Illinois 61801 (United States); Artacho, Emilio [Departamento de Fisica de la Materia Condensada, Universidad Autonoma de Madrid, E-28049 Madrid, (Spain)


    Knowledge of the structure of clusters is essential to predict many of their physical and chemical properties. Using a many-body semiempirical Gupta potential (to perform global minimizations), and first-principles density functional calculations (to confirm the energy ordering of the local minima), we have recently found [Phys. Rev. Lett. 81, 1600 (1998)] that there are many intermediate-size disordered gold nanoclusters with energy near or below the lowest-energy ordered structure. This is especially surprising because we studied ''magic'' cluster sizes, for which very compact-ordered structures exist. Here, we show how the analysis of the local stress can be used to understand the physical origin of this amorphization. We find that the compact ordered structures, which are very stable for pair potentials, are destabilized by the tendency of metallic bonds to contract at the surface, because of the decreased coordination. The amorphization is also favored by the relatively low energy associated to bondlength and coordination disorder in metals. Although these are very general properties of metallic bonding, we find that they are especially important in the case of gold, and we predict some general trends in the tendency of metallic clusters towards amorphous structures. (c) 2000 The American Physical Society.

  16. Progress in cold roll bonding of metals

    Energy Technology Data Exchange (ETDEWEB)

    Li Long; Nagai, Kotobu; Yin Fuxing [Innovative Materials Engineering Laboratory, National Institute for Materials Science, Tsukuba 305-0047 (Japan)], E-mail:


    Layered composite materials have become an increasingly interesting topic in industrial development. Cold roll bonding (CRB), as a solid phase method of bonding same or different metals by rolling at room temperature, has been widely used in manufacturing large layered composite sheets and foils. In this paper, we provide a brief overview of a technology using layered composite materials produced by CRB and discuss the suitability of this technology in the fabrication of layered composite materials. The effects of process parameters on bonding, mainly including process and surface preparation conditions, have been analyzed. Bonding between two sheets can be realized when deformation reduction reaches a threshold value. However, it is essential to remove surface contamination layers to produce a satisfactory bond in CRB. It has been suggested that the degreasing and then scratch brushing of surfaces create a strong bonding between the layers. Bonding mechanisms, in which the film theory is expressed as the major mechanism in CRB, as well as bonding theoretical models, have also been reviewed. It has also been showed that it is easy for fcc structure metals to bond compared with bcc and hcp structure metals. In addition, hardness on bonding same metals plays an important part in CRB. Applications of composites produced by CRB in industrial fields are briefly reviewed and possible developments of CRB in the future are also described. Corrections were made to the abstract and conclusion of this article on 18 June 2008. The corrected electronic version is identical to the print version. (topical review)


    Institute of Scientific and Technical Information of China (English)

    Li Junhui; Han Lei; Zhong Jue


    Lift-off and section characteristics at the interface of thermosonic bond are observed by using scanning electron microscope (KYKY2800) with EDS-test. Results show that the peeling underdeveloped bonds simulate a torus (or doughnut) with an unbonded central region and ridged peripheral region is bonded hardly. Inside roundness at flip chip bonding center are discovered. Bond strength is located between the severely ridged periphery and the non-adhering central area of the bond. For constant force and time, the ridged area of the bond pattern increases when more power is applied. For constant force and power, the ridged location of the bonded region moves closer to the bond center with time. Results of EDS-tests at Au-Al and Au-Ag interfaces show that Kirkendall diffusibility at Au-Ag interface occur and the diffusing speed of Au-atomic is faster than that of Ag,and that intermetallic compounds at Au-A1 interface is generated possibly. And these would be helpful for further research about thermosonic bonding.

  18. Effects of Magnetic Field on the Valence Bond Property of the Double-Quantum-Dot Molecule

    Institute of Scientific and Technical Information of China (English)

    王立民; 罗莹; 马本堃


    The effects of the magnetic field on the valence bond property of the double-quantum-dot molecule are numerically studied by the finite element method and perturbation approach because of the absence of cylindrical symmetry in the horizontally coupled dots. The calculation results show that the energy value of the ground state changes differently from that of the first excited state with increasing magnetic field strength, and they cross under a certain magnetic field. The increasing magnetic field makes the covalent bond state change into an ionic bond state, which agrees qualitatively with experimental results and makes ionic bond states remain. The oscillator strength of transition between covalent bond states decreases distinctly with the increasing magnetic field strength, when the molecule is irradiated by polarized light. Such a phenomenon is possibly useful for actual applications.

  19. Thermoresponsive synergistic hydrogen bonding switched by several guest units in a water-soluble polymer. (United States)

    Hao, Zhenhua; Li, Guangxiang; Yang, Ke; Cai, Yuanli


    Thermoresponsive synergistic hydrogen bonding (H-bonding) switched by several guest units in a water-soluble polymer is reported. Adjusting the distribution of guest units can effectively change the synergistic H-bonding inside polymer chains, thus widely switch the preorganization and thermoresponsive behavior of a water-soluble polymer. The synergistic H-bonding is also evidenced by converting less polar aldehyde groups into water-soluble oxime groups, which bring about the lowering-down of cloud point and an amplified hysteresis effect. This is a general approach toward the wide tunability of thermosensitivity of a water-soluble polymer simply by adjusting the distribution of several guest H-bonding units.

  20. The new Resonating Valence Bond Method for ab-initio Electronic Simulations

    CERN Document Server

    Sorella, Sandro


    The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where the chemical bond between two nearby atoms is described by one or more singlet electron pairs. In this chapter Pauling's resonating valence bond theory of the chemical bond is revisited within a new formulation, introduced by P.W. Anderson after the discovery of High-Tc superconductivity. It is shown that this intuitive picture of electron correlation becomes now practical and efficient, since it allows us to faithfully exploit the locality of the electron correlation, and to describe several new phases of matter, such as Mott insulators, High-Tc superconductors, and spin liquid phases.

  1. Optical characterization of gaps in directly bonded Si compound optics using infrared spectroscopy

    CERN Document Server

    Gully-Santiago, Michael; White, Victor


    Silicon direct bonding offers flexibility in the design and development of Si optics by allowing manufacturers to combine subcomponents with a potentially lossless and mechanically stable interface. The bonding process presents challenges in meeting the requirements for optical performance because air gaps at the Si interface cause large Fresnel reflections. Even small (35 nm) gaps reduce transmission through a direct bonded Si compound optic by 4% at $\\lambda = 1.25 \\; \\mu$m at normal incidence. We describe a bond inspection method that makes use of precision slit spectroscopy to detect and measure gaps as small as 14 nm. Our method compares low finesse Fabry-P\\'{e}rot models to high precision measurements of transmission as a function of wavelength. We demonstrate the validity of the approach by measuring bond gaps of known depths produced by microlithography.

  2. Versatile and Resilient Hydrogen-Bonded Host Frameworks. (United States)

    Adachi, Takuji; Ward, Michael D


    -state architectures. These range from the surprising discovery of inclusion compounds in organomonosulfonates (GMS), as well as organodisulfonates (GDS), structural isomerism reminiscent of microstructures observed in soft matter, a retrosynthetic approach to the synthesis of polar crystals, separation of molecular isomers, storage of unstable molecules, formation of a zeolite-like hydrogen-bonded framework, and postsynthetic pathways to inclusion compounds through reversible guest swapping in flexible GS frameworks. Collectively, the examples described in this Account illustrate the potential for hydrogen-bonded frameworks in the design of molecular materials, the prediction of solid-state architecture from simple empirical parameters, and the importance of design principles based on robust high dimensional networks. These and other emerging hydrogen-bonded frameworks promise new advanced materials that capitalize fully on the ability of materials chemists to manipulate solid-state structure through molecular design.

  3. Chemical Bonding: The Orthogonal Valence-Bond View

    Directory of Open Access Journals (Sweden)

    Alexander F. Sax


    Full Text Available Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization processes in chemical reactions. These processes are said to be local, because the number of atoms involved is very small. With multi-configurational self-consistent field (MCSCF wave functions, these processes can be calculated, but the local information is hidden by the delocalized molecular orbitals (MO used to construct the wave functions. The transformation of such wave functions into valence bond (VB wave functions, which are based on localized orbitals, reveals the hidden information; this transformation is called a VB reading of MCSCF wave functions. The two-electron VB wave functions describing the Lewis electron pair that connects two atoms are frequently called covalent or neutral, suggesting that these wave functions describe an electronic situation where two electrons are never located at the same atom; such electronic situations and the wave functions describing them are called ionic. When the distance between two atoms decreases, however, every covalent VB wave function composed of non-orthogonal atomic orbitals changes its character from neutral to ionic. However, this change in the character of conventional VB wave functions is hidden by its mathematical form. Orthogonal VB wave functions composed of orthonormalized orbitals never change their character. When localized fragment orbitals are used instead of atomic orbitals, one can decide which local information is revealed and which remains hidden. In this paper, we analyze four chemical reactions by transforming the MCSCF wave functions into orthogonal VB wave functions; we show how the reactions are influenced by changing the atoms involved or by changing their local symmetry. Using orthogonal instead of non-orthogonal orbitals is not just a technical issue; it also changes the interpretation, revealing the properties of wave functions that remain otherwise undetected.

  4. Psychosis and social bond: approach from the Lacanian analytical device

    Directory of Open Access Journals (Sweden)

    Carol Fernández Jaimes


    Full Text Available Se presenta un recuento de los hallazgos obtenidos en el proceso de investigación orientado por el grupo Psicosis y Psicoanálisis, teniendo en cuenta los aportes que el grupo ha visto en cuanto a la perspectiva psicoanalítica como una alternativa en pro del establecimiento del lazo social del sujeto psicótico. El trabajo se llevó a cabo en el Hospital de Nazareth, programa Ecoterapia, localidad 20 de Sumapaz, Bogotá; se realizó con 64 sujetos psicóticos en sesiones individuales y grupales por un periodo de 11 meses. Orientados desde las concepciones lacanianas, se llevaron a cabo discusiones una vez por semana con investigadores del grupo, en las cuales se articulaban los registros obtenidos en la labor clínica con la teoría analítica; de dichos análisis se pudo concluir que mediante un trabajo guiado desde el dispositivo analítico lacaniano, en espacios grupales e individuales se potenció la emergencia de significantes, de procesos del orden de la identificación y trabajo en torno al cuerpo, su unicidad y reconocimiento, que dieron cuenta del establecimiento del lazo social.

  5. Shear bond strength of ceramic and metallic orthodontic brackets bonded with self-etching primer and conventional bonding adhesives (United States)

    Arash, Valiollah; Naghipour, Fatemeh; Ravadgar, Mehdi; Karkhah, Ahmad; Barati, Mohammad Saleh


    Introduction Adult patients typically require high-quality orthodontic treatment for ceramic brackets, but some clinicians remain concerned about the bond strength of these brackets. Therefore, the aim of this study was to determine the shear bond strength and de-bonding characteristics of metallic and ceramic brackets bonded with two types of bonding agents. Methods In an experimental study done in 2013 in Babol, Iran, 120 extracted human maxillary premolar teeth were randomly divided into four groups as follows: HM group: metallic bracket/conventional bonding agent; SM group: metallic bracket/Transbond self-etching primer; HC group: ceramic bracket/conventional bonding agent; SC group: ceramic bracket/Transbond self-etching primer. Twenty-four hours after thermocycling (1000 cycle, 5 °C–55 °C), the shear bond strength values were measured. The amount of resin remaining on the tooth surface (adhesive remnant index: ARI) was determined under a stereomicroscope. Enamel detachment index was evaluated under a scanning electron microscope. To perform statistical analysis, ANOVA, Kruskal–Wallis, and Tukey post-hoc tests were applied. The level of significance was set at p ceramic brackets. In addition, self-etching primer was able to produce fewer bonds compared with the conventional technique. Many samples showed the bracket-adhesive interface failure or failure inside the adhesive. PMID:28243410

  6. Bond rupture between colloidal particles with a depletion interaction

    Energy Technology Data Exchange (ETDEWEB)

    Whitaker, Kathryn A.; Furst, Eric M., E-mail: [Department of Chemical and Biomolecular Engineering and Center for Molecular and Engineering Thermodynamics, University of Delaware, Newark, Delaware 19716 (United States)


    The force required to break the bonds of a depletion gel is measured by dynamically loading pairs of colloidal particles suspended in a solution of a nonadsorbing polymer. Sterically stabilized poly(methyl methacrylate) colloids that are 2.7 μm diameter are brought into contact in a solvent mixture of cyclohexane-cyclohexyl bromide and polystyrene polymer depletant. The particle pairs are subject to a tensile load at a constant loading rate over many approach-retraction cycles. The stochastic nature of the thermal rupture events results in a distribution of bond rupture forces with an average magnitude and variance that increases with increasing depletant concentration. The measured force distribution is described by the flux of particle pairs sampling the energy barrier of the bond interaction potential based on the Asakura–Oosawa depletion model. A transition state model demonstrates the significance of lubrication hydrodynamic interactions and the effect of the applied loading rate on the rupture force of bonds in a depletion gel.

  7. Nanoparticle/Polymer Nanocomposite Bond Coat or Coating (United States)

    Miller, Sandi G.


    This innovation addresses the problem of coatings (meant to reduce gas permeation) applied to polymer matrix composites spalling off in service due to incompatibility with the polymer matrix. A bond coat/coating has been created that uses chemically functionalized nanoparticles (either clay or graphene) to create a barrier film that bonds well to the matrix resin, and provides an outstanding barrier to gas permeation. There is interest in applying clay nanoparticles as a coating/bond coat to a polymer matrix composite. Often, nanoclays are chemically functionalized with an organic compound intended to facilitate dispersion of the clay in a matrix. That organic modifier generally degrades at the processing temperature of many high-temperature polymers, rendering the clay useless as a nano-additive to high-temperature polymers. However, this innovation includes the use of organic compounds compatible with hightemperature polymer matrix, and is suitable for nanoclay functionalization, the preparation of that clay into a coating/bondcoat for high-temperature polymers, the use of the clay as a coating for composites that do not have a hightemperature requirement, and a comparable approach to the preparation of graphene coatings/bond coats for polymer matrix composites.

  8. QTAIM analysis of the bonding in Mo-Mo bonded dimolybdenum complexes. (United States)

    Van der Maelen, Juan F; Cabeza, Javier A


    A number of local and integral topological parameters of the electron density of relevant bonding interactions in the binuclear molybdenum complexes [Mo(2)Cl(8)](4-), [Mo(2)(μ-CH(3)CO(2))(4)], [Mo(2)(μ-CF(3)CO(2))(4)], [Mo(2)(μ-CH(3)CO(2))(4)Br(2)](2-), [Mo(2)(μ-CF(3)CO(2))(4)Br(2)](2-), [Mo(2)(μ-CH(3)CO(2))(2)Cl(4)](2-), [Mo(2)(μ-CH(3)CO(2))(2)(μ-Cl)(2)Cl(4)](2-), and [Mo(2)(μ-Cl)(3)Cl(6)](3-) have been calculated and interpreted under the perspective of the quantum theory of atoms in molecules (QTAIM). These data have allowed a comparison between related but different atom-atom interactions, such as different Mo-Mo formal bond orders, ligand-unbridged versus Cl-bridged, CH(3)CO(2)-bridged, and CF(3)CO(2)-bridged Mo-Mo interactions, and Mo-Cl(terminal) and Mo-Cl(bridge) versus Mo-Br and Mo-O interactions. Calculations carried out using nonrelativistic and relativistic approaches afforded similar results.

  9. The Nature of the Hydrogen Bond Outline of a Comprehensive Hydrogen Bond Theory

    CERN Document Server

    Gilli, Gastone


    Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies andgeometries.New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: cha

  10. Nondestructive Characterization of Quantitative Bonding Strength at a Bonded Solid-Solid Interface

    Institute of Scientific and Technical Information of China (English)

    CHEN Jian-Jun; ZHANG De; MAO Yi-Wei; CHENG Jian-Chun


    @@ We propose a nondestructive method to characterize the quantitative bonding strength at a bonded solid-solid interface by a contact acoustic nonlinearity (CAN)microscope.The principle of the CAN microscope is briefly described.The vibration amplitude of the incident focusing wave at the bonded interface is calculated, the standard bonding strength with a complete bonding state is established by the tension test, and the CAN parameter is calibrated.The quantitative contour of bonding strength at the interface could be obtained.The experimental contours of two samples are also presented.

  11. Imaging Hydrogen Bond in Real Space

    CERN Document Server

    Chen, Xiu; Liu, Lacheng; Liu, Xiaoqing; Cai, Yingxing; Liu, Nianhua; Wang, Li


    Hydrogen bond is often assumed to be a purely electrostatic interaction between a electron-deficient hydrogen atom and a region of high electron density. Here, for the first time, we directly image hydrogen bond in real space by room-temperature scanning tunneling microscopy (STM) with the assistance of resonant tunneling effect in double barrier mode. STM observations demonstrate that the C=O:HO hydrogen bonds lifted several angstrom meters above metal surfaces appear shuttle-like features with a significant contrast along the direction connected the oxygen and hydrogen atoms of a single hydrogen bond. The off-center location of the summit and the variance of the appearance height for the hydrogen bond with scanning bias reveal that there are certain hybridizations between the electron orbitals of the involved oxygen and hydrogen atoms in the C=O:HO hydrogen bond.

  12. Temperature effect in thermosonic wire bonding

    Institute of Scientific and Technical Information of China (English)

    WU Yun-xin; LONG Zhi-li; HAN Lei; ZHONG Jue


    The temperature effect on bonding strength and ultrasonic transmission in a PZT transducer system was investigated. The results show that, the temperature change influences the material features of the bonding interface, such as elastic modulus, tensile strength of gold ball and Ag substrate, which results in different bonding strengths. Moreover, the temperature change also influences the impedance and dissipative ultrasonic energy in the PZT system. The current signal of PZT transducer was analyzed by join time-frequency analysis, which can reveal the current change in a bonding process more clearly and completely. The analysis shows that the bonding parameters influence mutually. These results can help build some criteria for parameter match and optimization in wire bonding processes.

  13. Thermal Conductance through Sapphire-Sapphire Bonding (United States)

    Suzuki, T.; Tomaru, T.; Haruyama, T.; Shintomi, T.; Uchinyama, T.; Miyoki, S.; Ohashi, M.; Kuroda, K.


    Thermal conductance on sapphire-sapphire bonded interface has been investigated. Two pieces of single crystal sapphire bar with square cross section were bonded together by adhesion free bonding. In two sections of the bar, thermal conductivity was measured between 5 K to 300K. One section contains a bonded interface and the other section measured a thermal conductivity of the sapphire as a reference. No significant thermal resistance due to bonded interface was found from this measurement. Obtained thermal conductivity reaches κ 1 × 104 [W/m·K] in temperature range of T = 20 ˜ 30 K which is a planned operating temperature of a cryogenic mirror of the Large scale Cryogenic Gravitational wave telescope. It looks promising for sapphire bonding technique to improve a heat transfer from a large cryogenic mirror to susp ension wires.

  14. FTIR study of H-bonds cooperativity in complexes of 1,2-dihydroxybenzene with proton acceptors in aprotic solvents: influence of the intramolecular hydrogen bond. (United States)

    Varfolomeev, Mikhail A; Abaidullina, Dilyara I; Gainutdinova, Aliya Z; Solomonov, Boris N


    FTIR spectroscopic study of hydrogen bonding of 1,2-dihydroxybenzene (catechol) with proton acceptors has been carried out. The influence of intramolecular and intermolecular hydrogen bonds on the strengths of each other in complexes of 1,2-dihydroxybenzene with various proton acceptors has been analyzed. It was shown that intramolecular hydrogen bond is strengthened when 1,2-dihydroxybenzene interacts with bases (ethers, amines, nitriles, etc.) in inert solvents. The contribution of the cooperativity of intramolecular hydrogen bonds in the frequency of stretching vibrations of O-H groups linearly depends on the proton acceptor ability of the bases. The solvent effect on hydrogen bond cooperativity in 1,2-dihydroxybenzene-base complexes has been studied. The approach to determine the influence of cooperative effects on the formation of intermolecular complexes with 1,2-dihydroxybenzene is proposed. It was shown that the strength of intramolecular hydrogen bonds in the complexes of 1,2-dihydroxybenzene with bases due to cooperativity of interactions increases by 30-70%, and the strength of intermolecular hydrogen bond by 7-22%.

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  16. Composite Bonded Joints’ Lifetime for Aircraft under Random Fatigue Loads

    Directory of Open Access Journals (Sweden)

    Wei Guo Shen


    Full Text Available In this present study, a lifetime prediction model of composite bonded joint in aircraft is developed based on variation of its elastic modulus under Random Fatigue Loads (RFL of aircraft and its approach is deduced by Miner linear damage accumulated theory. Considering some assumptions, this prediction model is conservative for aircraft engineering industry. Finally, simulation approach and analysis is developed and done for verification of deduction models. As a precondition, some assumptions are defined for simulation and verification. From simulating results, we can give a conclusion that models are properly accuracy for further study and engineering application.

  17. The occurrence and representation of three-centre two-electron bonds in covalent inorganic compounds. (United States)

    Green, Jennifer C; Green, Malcolm L H; Parkin, Gerard


    Although compounds that feature 3-centre 2-electron (3c-2e) bonds are well known, there has been no previous effort to classify the interactions according to the number of electrons that each atom contributes to the bond, in a manner analogous to the classification of 2-centre 2-electron (2c-2e) bonds as either normal covalent or dative covalent. This article provides an extension to the Covalent Bond Classification (CBC) method by categorizing 3c-2e interactions according to whether (i) the two electrons are provided by one or by two atoms and (ii) the central bridging atom provides two, one, or zero electrons. Class I 3c-2e bonds are defined as those in which two atoms each contribute one electron to the 3-centre orbital, while Class II 3c-2e bonds are defined as systems in which the pair of electrons are provided by a single atom. Class I and Class II 3c-2e interactions can be denoted by structure-bonding representations that employ the "half-arrow" notation, which also provides a convenient means to determine the electron count at a metal centre. In contrast to other methods of electron counting, this approach provides a means to predict metal-metal bond orders that are in accord with theory. For example, compounds that feature symmetrically bridging carbonyl ligands do not necessarily have to be described as "ketone derivatives" because carbon monoxide can also serve as an electron pair donor to two metal centres. This bonding description also provides a simple means to rationalize the theoretical predictions of the absence of M-M bonds in molecules such as Fe(2)(CO)(9) and [CpFe(CO)(2)](2), which are widely misrepresented in textbooks as possessing M-M bonds.

  18. Effect of water storage on the bonding effectiveness of 6 adhesives to Class I cavity dentin. (United States)

    De Munck, Jan; Shirai, Kenichi; Yoshida, Yasuhiro; Inoue, Satoshi; Van Landuyt, Kirsten; Lambrechts, Paul; Suzuki, Kazuomi; Shintani, Hideaki; Van Meerbeek, Bart


    Adhesive-dentin interfaces degrade with time. This study determined the effect water storage may have on the bonding effectiveness of adhesives to occlusal Class I cavity-bottom dentin. Six adhesives, all representing contemporary classes of adhesives, were applied: a 3-step (OptiBond FL, Kerr) and 2-step (Scotchbond 1*, 3M ESPE) etch-and-rinse adhesive, a 2-step (Clearfil SE, Kuraray) and 1-step (Adper prompt, 3M ESPE) self-etch adhesive and a 2-step (FujiBond LC, GC) and 1-step (Reactmer, Shofu) resin-modified glass-ionomer adhesive. Bonding effectiveness was assessed by microtensile bond strength testing (MTBS) and electron microscopy (Feg-SEM and TEM). The MTBS was determined after 1 day and 1 year water storage of the entire restored cavity (indirect exposure of the adhesive-dentin interface to water) and prepared microTBS-beams (direct exposure of the adhesive-dentin interface to water). The hypotheses tested were: (1) resin-dentin bonds formed at the bottom of Class I cavities resist 1-year water storage and (2) an adjacent composite-enamel bond protects the composite-dentin bond against degradation. Non-parametric Kruskal-Wallis analysis statistically analyzed the microTBSs. The first hypothesis was rejected, as only the microTBS of OptiBond FL and Clearfil SE did not significantly decrease after 1-year direct and/or indirect water storage. The second hypothesis was corroborated, as the bonding effectiveness of most simplified adhesives (Scotchbond 1, Adper Prompt, FujiBond LC and Reactmer) approached 0 (because of the frequent pre-testing failures) after 1-year direct water exposure. The second hypothesis concluded that the 3-step etch-and-rinse adhesive must still be regarded the "gold standard." Though microTBS decreased significantly, Clearfil SE, as a 2-step self-etch adhesive, was the only simplified adhesive to perform reliably after 1-year direct water exposure.

  19. Nanoleakage patterns of four dentin bonding systems. (United States)

    Li, H; Burrow, M F; Tyas, M J


    The purpose of this study was to evaluate the nanoleakage patterns of four dentin bonding systems. The dentin bonding systems used in this study were: Single Bond, One Coat Bond, Prime & Bond NT/Non Rinse Conditioner (NRC), and PermaQuik. Flat occlusal dentin surfaces from extracted human molars were finished with wet 600-grit silicon carbide paper, and bonded with one of the dentin bonding systems. After 24 h storage at 37 degrees C in water, margins were finished with polishing discs and the surrounding tooth surfaces coated with nail varnish. The samples were immersed in a 50% (w/v) solution of silver nitrate for 24 h, and exposed to photodeveloping solution for 8 h. The samples were cut longitudinally, polished, and mounted on stubs, carbon coated and observed in a Field Emission-SEM using backscattered electron mode. Different nanoleakage patterns were observed with the different adhesive systems. However, accumulations of silver particles were often noted at the base of the hybrid layer for all materials. Single Bond and One Coat Bond demonstrated uptake of silver particles both within the hybrid layer and the adhesive resin. Prime & Bond NT/NRC showed silver staining throughout almost the entire thickness of the hybrid layer. The leakage pattern of PermaQuik revealed loose silver deposition within the hybrid layer. The composition of each adhesive system may play a role in forming the different leakage patterns. The current dentin bonding systems used in this study do not achieve perfect sealing at the restoration/dentin interface, which may influence the durability of the bond to dentin.

  20. Financial Assets [share, bonds] & Ancylia (United States)

    Maksoed, Wh-


    Instead Elaine Scarry: "Thermonuclear monarchy" reinvent Carry Nation since Aug 17, 1965 the Republic of Indonesia's President speech: "Reach to the Star", for "cancellation" usually found in External Debt herewith retrieved from "the Window of theWorld": Ancylia, feast in March, a month named after Mars, the god of war. "On March 19 they used to put on their biggest performance of gymnastics in order to "bribe" their god for another good year", further we have vacancy & "vacuum tube"- Bulat Air karena Pembuluh, Bulat Kata karena Mufakat" proverb from Minangkabau, West Sumatra. Follows March 19, 1984 are first prototype flight of IAI Astra Jet as well as March 19, 2012 invoice accompanies Electric car Kujang-193, Fainancial Assets [share, bonds] are the answer for "infrastructure" & state owned enterprises assets to be hedged first initial debt per capita accordances. Heartfelt gratitudes to HE. Mr. Ir. Sarwono Kusumaatmadja/PT. Smartfren INDONESIA.

  1. Coherent Control of Bond Making

    CERN Document Server

    Levin, Liat; Rybak, Leonid; Kosloff, Ronnie; Koch, Christiane P; Amitay, Zohar


    We demonstrate for the first time coherent control of bond making, a milestone on the way to coherent control of photo-induced bimolecular chemical reactions. In strong-field multiphoton femtosecond photoassociation experiments, we find the yield of detected magnesium dimer molecules to be enhanced for positively chirped pulses and suppressed for negatively chirped pulses. Our ab initio model shows that control is achieved by purification via Franck-Condon filtering combined with chirp-dependent Raman transitions. Experimental closed-loop phase optimization using a learning algorithm yields an improved pulse that utilizes vibrational coherent dynamics in addition to chirp-dependent Raman transitions. Our results show that coherent control of binary photo-reactions is feasible even under thermal conditions.

  2. Bond percolation on isoradial graphs

    CERN Document Server

    Grimmett, Geoffrey


    In an investigation of percolation on isoradial graphs, we prove the criticality of canonical bond percolation on isoradial embeddings of planar graphs, thus extending celebrated earlier results for homogeneous and inhomogeneous square, triangular, and other lattices. This is achieved via the star-triangle transformation, by transporting the box-crossing property across the family of isoradial graphs. As a consequence, we obtain the universality of these models at the critical point, in the sense that the one-arm and 2j-alternating-arm critical exponents (and therefore also the connectivity and volume exponents) are constant across the family of such percolation processes. The isoradial graphs in question are those that satisfy certain weak conditions on their embedding and on their track system. This class of graphs includes, for example, isoradial embeddings of periodic graphs, and graphs derived from rhombic Penrose tilings.

  3. Effect of surface treatments and bonding agents on the bond strength of repaired composites. (United States)

    Cavalcanti, Andrea Nóbrega; De Lima, Adriano Fonseca; Peris, Alessandra Rezende; Mitsui, Fabio Hiroyuki Ogata; Marchi, Giselle Maria


    An adequate repair procedure depends on high bond strength between the existing composite and the new composite. To evaluate the effect of surface treatments and bonding procedures on the bond strength of repairs performed 24 hours after composite polymerization. Composite specimens were stored in distilled water at 37 degrees C for 24 hours. Specimens were allocated into 12 groups (N=10) according to the combination of surface treatment (none, air abrasion, diamond bur) and bonding procedure (none, Single Bond after H(3)PO(4) cleansing, Clearfil SE Bond after H(3)PO(4) cleansing, Clearfil SE Bond without H(3)PO(4) cleansing). The ultimate tensile strength (UTS) of the composite was tested in nonrepaired specimens. Twenty-four hours after repair, specimens were sectioned into three slabs and trimmed to an hourglass shape (1 mm(2) area). Slabs were tested under tension and mean bond strengths analyzed with two-way analysis of variance/Tukey and Dunnett tests (alpha=5%). Two groups resulted in repair bond strengths similar to composite UTS: air abrasion combined with Clearfil SE Bond after H(3)PO(4) cleansing, and air abrasion combined with Clearfil SE Bond without H(3)PO(4) cleansing. Combinations of surface treatments and bonding procedures were not statistically different. When repair procedure was performed 24 hours after composite polymerization, different combinations of surface treatments and bonding procedures affected repair bond strength similarly. There was no statistical difference between the repair bond strength of groups air-abraded and bonded with the self-etching system and composite UTS. Only air abrasion associated with a self-etching system provided repair bond strength comparable to composite UTS.

  4. Competition between Hydrogen Bonds and Coordination Bonds Steered by the Surface Molecular Coverage. (United States)

    Cai, Liangliang; Sun, Qiang; Bao, Meiling; Ma, Honghong; Yuan, Chunxue; Xu, Wei


    In addition to the choices of metal atoms/molecular linkers and surfaces, several crucial parameters, including surface temperature, molecular stoichiometric ratio, electrical stimulation, concentration, and solvent effect for liquid/solid interfaces, have been demonstrated to play key roles in the formation of on-surface self-assembled supramolecular architectures. Moreover, self-assembled structural transformations frequently occur in response to a delicate control over those parameters, which, in most cases, involve either conversions from relatively weak interactions to stronger ones (e.g., hydrogen bonds to coordination bonds) or transformations between the comparable interactions (e.g., different coordination binding modes or hydrogen bonding configurations). However, intermolecular bond conversions from relatively strong coordination bonds to weak hydrogen bonds were rarely reported. Moreover, to our knowledge, a reversible conversion between hydrogen bonds and coordination bonds has not been demonstrated before. Herein, we have demonstrated a facile strategy for the regulation of stepwise intermolecular bond conversions from the metal-organic coordination bond (Cu-N) to the weak hydrogen bond (CH···N) by increasing the surface molecular coverage. From the DFT calculations we quantify that the loss in intermolecular interaction energy is compensated by the increased molecular adsorption energy at higher molecular coverage. Moreover, we achieved a reversible conversion from the weak hydrogen bond to the coordination bond by decreasing the surface molecular coverage.

  5. DICOR surface treatments for enhanced bonding. (United States)

    Bailey, L F; Bennett, R J


    Treatments for preparing castable ceramic surfaces for enhanced bonding to specially formulated resin-based cements were examined. An ammonium bifluoride etch combined with gamma-methacryloxypropyl-trimethoxysilane produced shear bond strengths higher than when an ammonium bifluoride treatment was used alone. The method of curing the silane was highly significant in the contribution to the cement/substrate bond strength, with the heat-cure producing the highest values. Long-term water storage tests indicated that the cement bond with etch plus silane-treated castable ceramic surfaces (whether heat or chemically cured silane was used) demonstrated no significant decrease in strength after a one-year period.

  6. Fusion bonding of silicon nitride surfaces

    DEFF Research Database (Denmark)

    Reck, Kasper; Østergaard, Christian; Thomsen, Erik Vilain


    While silicon nitride surfaces are widely used in many micro electrical mechanical system devices, e.g. for chemical passivation, electrical isolation or environmental protection, studies on fusion bonding of two silicon nitride surfaces (Si3N4–Si3N4 bonding) are very few and highly application...... specific. Often fusion bonding of silicon nitride surfaces to silicon or silicon dioxide to silicon surfaces is preferred, though Si3N4–Si3N4 bonding is indeed possible and practical for many devices as will be shown in this paper. We present an overview of existing knowledge on Si3N4–Si3N4 bonding and new...... results on bonding of thin and thick Si3N4 layers. The new results include high temperature bonding without any pretreatment, along with improved bonding ability achieved by thermal oxidation and chemical pretreatment. The bonded wafers include both unprocessed and processed wafers with a total silicon...

  7. Electric current characteristic of anodic bonding (United States)

    He, Jun; Yang, Fang; Wang, Wei; Zhang, Li; Huang, Xian; Zhang, Dacheng


    In this paper, a novel current-time model of anodic bonding is proposed and verified experimentally in order to investigate underlying mechanisms of anodic bonding and to achieve real-time monitoring of bonding procedure. The proposed model provides a thorough explanation for the electric current characteristic of anodic bonding. More significantly, it explains two issues which other models cannot explain. One is the sharp rise in current when a voltage is initially applied during anodic bonding. The other is the unexpected large width of depletion layers. In addition, enlargement of the intimately contacted area during anodic bonding can be obtained from the proposed model, which can be utilized to monitor the bonding process. To verify the proposed model, Borofloat33 glass and silicon wafers were adopted in bonding experiments in SUSS SB6 with five different bonding conditions (350 °C 1200 V 370 °C 1200 V 380 °C 1200 V 380 °C 1000 V and 380 °C 1400 V). The results indicate that the observed current data highly coincide with the proposed current-time model. For widths of depletion layers, depth profiling using secondary ion mass spectrometry demonstrates that the calculated values by the model are basically consistent with the experimental values as well.

  8. Bond Tension in Tethered Macromolecules. (United States)

    Sheiko, Sergei S; Panyukov, Sergey; Rubinstein, Michael


    The paper presents scaling analysis of mechanical tension generated in densely branched macromolecules tethered to a solid substrate with a short linker. Steric repulsion between branches results in z-fold amplification of tension in the linker, where z is the number of chain-like arms. At large z ~ 100-1000, the generated tension may exceed the strength of covalent bonds and sever the linker. Two types of molecular architectures were considered: polymer stars and polymer "bottlebrushes" tethered to a solid substrate. Depending on the grafting density, one distinguishes the so-called mushroom, loose grafting, and dense grafting regimes. In isolated (mushroom) and loosely tethered bottlebrushes, the linker tension is by a factor of [Formula: see text] smaller than the tension in a tethered star with the same number of arms z. In densely tethered stars, the effect of interchain distance (d) and number of arms (z) on the magnitude of linker tension is given by f ≅ f0z(3/2)(b/d) for stars in a solvent environment and f ≅ f0z(2) (b/d)(2) for dry stars, where b is the Kuhn length and f0 ≅ kBT/b is intrinsic bond tension. These relations are also valid for tethered bottlebrushes with long side chains. However, unlike molecular stars, bottlebrushes demonstrate variation of tension along the backbone f ≅ f0s z(1/2) / d as a function of distance s from the free end of the backbone. In dense brushes [Formula: see text] with z ≅ 1000, the backbone tension increases from f ≅ f0 = 1 pN at the free end of the backbone (s ≅ b) to its maximum f ≅ zf0 ≅ 1 nN at the linker to the substrate (s ≅ zb).

  9. Solid state bonding of beryllium-copper for an ITER first wall application

    Energy Technology Data Exchange (ETDEWEB)

    Odegard, B.C. Jr.; Cadden, C.H. [Sandia National Labs., Livermore, CA (United States)


    Several different joint assemblies were evaluated in support of a manufacturing technology for diffusion bonding a beryllium armor tile to a copper alloy heat sink for fusion reactor applications. Because beryllium reacts with all but a few elements to form intermetallic compounds, this study considered several different surface treatments as a means of both inhibiting these reactions and promoting a good diffusion bond between the two substrates. All diffusion bonded assemblies used aluminum or an aluminum-beryllium composite (AlBeMet-150) as the interfacial material in contact with beryllium. In most cases, explosive bonding was utilized as a technique for joining the copper alloy heat sink to an aluminum or AlBeMet-150 substrate, which was subsequently diffusion bonded to an aluminum coated beryllium tile. In this approach, a 250 {mu}m thick titanium foil was used as a diffusion barrier between the copper and aluminum to prevent the formation of Cu-Al intermetallic phases. In all cases, a hot isostatic pressing (HIP) furnace was used in conjunction with canned assemblies in order to minimize oxidation and apply sufficient pressure on the assembly for excellent metal-to-metal contact and subsequent bonding. Several different processing schedules were evaluated during the course of this study; bonded assemblies were produced that failed outside the bond area indicating a 100% joint efficiency. (author)

  10. Electronic structure contribution to hydrogen bonding interaction of a water dimer

    CERN Document Server

    Zhang, Zhiyuan; Wang, Bo; Wang, Zhigang


    Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer system, (H2O)2, have also been discovered. However, obtaining the quantitative contribution of these MOs to the H-bond interaction is still problematic. In this work, we introduced the orbital-resolved electron density projected integral (EDPI) along the H-bond to approach this problem. The calculations show that, surprisingly, the electronic occupied orbital (HOMO-4) of (H2O)2 accounts for about 40% of the electron density at the bond critical point. Moreover, the charge transfer analysis visualizes the electron accumulating effect of the orbital interaction within the H-bond between water molecules, supporting its covalent-like character. Our work expands the classical understanding of H-bond with specific contributions from certain MOs, and will also advance further research into such covalency and offer quantitative electronic ...

  11. De novo design of protein homo-oligomers with modular hydrogen bond network-mediated specificity (United States)

    Boyken, Scott E.; Chen, Zibo; Groves, Benjamin; Langan, Robert A.; Oberdorfer, Gustav; Ford, Alex; Gilmore, Jason; Xu, Chunfu; DiMaio, Frank; Pereira, Jose Henrique; Sankaran, Banumathi; Seelig, Georg; Zwart, Peter H.; Baker, David


    In nature, structural specificity in DNA and proteins is encoded quite differently: in DNA, specificity arises from modular hydrogen bonds in the core of the double helix, whereas in proteins, specificity arises largely from buried hydrophobic packing complemented by irregular peripheral polar interactions. Here we describe a general approach for designing a wide range of protein homo-oligomers with specificity determined by modular arrays of central hydrogen bond networks. We use the approach to design dimers, trimers, and tetramers consisting of two concentric rings of helices, including previously not seen triangular, square, and supercoiled topologies. X-ray crystallography confirms that the structures overall, and the hydrogen bond networks in particular, are nearly identical to the design models, and the networks confer interaction specificity in vivo. The ability to design extensive hydrogen bond networks with atomic accuracy is a milestone for protein design and enables the programming of protein interaction specificity for a broad range of synthetic biology applications. PMID:27151862

  12. Chitosan/Riboflavin-modified demineralized dentin as a potential substrate for bonding. (United States)

    Fawzy, Amr S; Nitisusanta, Lorraine I; Iqbal, Kulsum; Daood, Umer; Beng, Lu Thong; Neo, Jennifer


    Previous studies have suggested different approaches to modify dentin collagen for potential improvement in bonding to dentin. Here, we are proposing a new approach to reinforce dentin collagen fibrils network by chitosan as a reinforcement phase and UVA-activated riboflavin as crosslinking agent within clinically acceptable time-frame as potential substrate for bonding. The effect of modifying demineralized dentin substrates with chitosan/riboflavin, with a gradual increase in chitosan content, was investigated by SEM, nano-indentation, conventional-mechanical testing and hydroxyproline (HYP) release at collagenolytic and/or hydrolytic challenges. The resin/dentin interface morphology, immediate bond strength and short-term bond durability were also investigated using etch-and-rinse dentin adhesive. Modification with chitosan/riboflavin increased the mechanical properties, enhanced the mechanical stability of demineralized dentin substrates against hydrolytic and/or collagenolytic degradation challenges and decreased HYP release with collagenase exposure. When chitosan was added to riboflavin at 20%v/v ratio, significant improvement in bond strength at 24 h and 6 months in distilled water was found indicating the positive dual effect on bonding to dentin. With the gradual increase in chitosan content, obliteration of interfibrillar-spaces that might adversely affect bonding to dentin was found. Although it has a synergetic effect, chitosan content is crucial for any subsequent application in adhesive dentistry.

  13. Ultrafast OH-stretching frequency shifts of hydrogen- bonded 2-naphthol photoacid-base complexes in solution

    Directory of Open Access Journals (Sweden)

    Batista VictorS.


    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.

  14. Macro-Finance Determinants of the Long-Run Stock-Bond Correlation

    DEFF Research Database (Denmark)

    Asgharian, Hossein; Christiansen, Charlotte; Hou, Ai Jun

    itself. Macro-finance variables and the lagged realized correlation are simultaneously significant in forecasting the long-run stock-bond correlation. The behavior of the long-run stock-bond correlation is very different when estimated taking the macro-finance variables into account. Supporting......We investigate the long-run stock-bond correlation using a novel model that combines the dynamic conditional correlation model with the mixed-data sampling approach. The long-run correlation is affected by both macro-finance variables (historical and forecasts) and the lagged realized correlation...

  15. Evaluation of shear bond strength of porcelain bonded to laser welded titanium surface and determination of mode of bond failure. (United States)

    Patil, Narendra P; Dandekar, Minal; Nadiger, Ramesh K; Guttal, Satyabodh S


    The aim of this study was to evaluate the shear bond strength of porcelain to laser welded titanium surface and to determine the mode of bond failure through scanning electron microscopy (SEM) and energy dispersive spectrophotometry (EDS). Forty five cast rectangular titanium specimens with the dimension of 10 mm x 8 mm x 1 mm were tested. Thirty specimens had a perforation of 2 mm diameter in the centre. These were randomly divided into Group A and B. The perforations in the Group B specimens were repaired by laser welding using Cp Grade II titanium wire. The remaining 15 specimens were taken as control group. All the test specimens were layered with low fusing porcelain and tested for shear bond strength. The debonded specimens were subjected to SEM and EDS. Data were analysed with 1-way analysis of variance and Student's t-test for comparison among the different groups. One-way analysis of variance (ANOVA) showed no statistically significant difference in shear bond strength values at a 5% level of confidence. The mean shear bond strength values for control group, Group A and B was 8.4 +/- 0.5 Mpa, 8.1 +/- 0.4 Mpa and 8.3 +/- 0.3 Mpa respectively. SEM/EDS analysis of the specimens showed mixed and cohesive type of bond failure. Within the limitations of the study laser welding did not have any effect on the shear bond strength of porcelain bonded to titanium.

  16. Evaluation of bond strength of brackets using various indirect bonding techniques

    Directory of Open Access Journals (Sweden)

    Piyush Bolya


    Full Text Available Introduction: Accurate bracket placement has been always an area of interest for all orthodontists. Different types of adhesives for indirect bonding techniques have been introduced recently. However, there is limited information regarding bond strength with these new materials. The aim of this study is to compare and evaluate the bond strength in various indirect bonding techniques when using different primers and adhesives. Materials and Methods: In this in vitro investigation, brackets were bonded to fifty extracted premolars which were divided into five groups (A–E of ten each. Results: The overall comparison of all the techniques produced comparable mean bond strengths that were well within the clinically acceptable range. Group D produced the highest bond strength in comparison to other groups followed by Group E, B, C, and A. Conclusion: In the present study, all the groups have shown shear bond strength of more than 7.8 MPa. Hence, all the five techniques are suitable for clinical use.

  17. A comparison of approaches to estimate the resonance energy

    NARCIS (Netherlands)

    Zielinski, Marcin; Havenith, Remco W. A.; Jenneskens, Leonardus W.; van Lenthe, Joop H.


    We discuss Ab Initio approaches to calculate the energy lowering (stabilisation) due to aromaticity. We compare the valence bond method and the block-localised wave function approaches to calculate the resonance energy. We conclude that the valence bond approach employs a Pauling-Wheland resonance e

  18. A comparison of approaches to estimate the resonance energy

    NARCIS (Netherlands)

    Zielinski, M.L.; Havenith, R.W.A.; Jenneskens, L.W.; van Lenthe, J.H.


    We discuss Ab Initio approaches to calculate the energy lowering (stabilisation) due to aromaticity. We compare the valence bond method and the block-localised wave function approaches to calculate the resonance energy. We conclude that the valence bond approach employs a Pauling–Wheland resonance e

  19. Homolytic substitution at phosphorus for C–P bond formation in organic synthesis

    Directory of Open Access Journals (Sweden)

    Hideki Yorimitsu


    Full Text Available Organophosphorus compounds are important in organic chemistry. This review article covers emerging, powerful synthetic approaches to organophosphorus compounds by homolytic substitution at phosphorus with a carbon-centered radical. Phosphination reagents include diphosphines, chalcogenophosphines and stannylphosphines, which bear a weak P–heteroatom bond for homolysis. This article deals with two transformations, radical phosphination by addition across unsaturated C–C bonds and substitution of organic halides.

  20. Homolytic substitution at phosphorus for C–P bond formation in organic synthesis (United States)


    Summary Organophosphorus compounds are important in organic chemistry. This review article covers emerging, powerful synthetic approaches to organophosphorus compounds by homolytic substitution at phosphorus with a carbon-centered radical. Phosphination reagents include diphosphines, chalcogenophosphines and stannylphosphines, which bear a weak P–heteroatom bond for homolysis. This article deals with two transformations, radical phosphination by addition across unsaturated C–C bonds and substitution of organic halides. PMID:23843922

  1. Novel position-space renormalization group for bond directed percolation in two dimensions (United States)

    Kaya, Hüseyin; Erzan, Ayşe

    A new position-space renormalization group approach is investigated for bond directed percolation in two dimensions. The threshold value for the bond occupation probabilities is found to be pc=0.6443. Correlation length exponents on time (parallel) and space (transverse) directions are found to be ν∥=1.719 and ν⊥=1.076, respectively, which are in very good agreement with the best-known series expansion results.

  2. Numerical Characterization of a Composite Bonded Wing-Box (United States)

    Smeltzer, Stanley S., III; Lovejoy, Andrew E.; Satyanarayana, Arunkumar


    The development of composite wing structures has focused on the use of mechanical fasteners to join heavily-loaded areas, while bonded joints have been used only for select locations. The focus of this paper is the examination of the adhesive layer in a generic bonded wing box that represents a "fastenerless" or unitized structure in order to characterize the general behavior and failure mechanisms. A global/local approach was applied to study the response of the adhesive layer using a global shell model and a local shell/solid model. The wing box was analyzed under load to represent a high-g up-bending condition such that the strains in the composite sandwich face sheets are comparable to an expected design allowable. The global/local analysis indicates that at these wing load levels the strains in the adhesive layer are well within the adhesive's elastic region, such that yielding would not be expected in the adhesive layer. The global/local methodology appears to be a promising approach to evaluate the structural integrity of the adhesively bonded structures.

  3. Are Bonding Agents being Effective on the Shear Bond Strength of Orthodontic Brackets Bonded to the Composite?

    Directory of Open Access Journals (Sweden)

    Fahimeh Farzanegan


    Full Text Available Introduction: One of the clinical problems in orthodontics is the bonding of brackets tocomposite restorations. The aim of this study was to evaluate the shear bondstrength of brackets bonded to composite restorations using Excite. Methods:Forty brackets were bonded to composite surfaces, which were embedded inacrylic resin. One of the following four protocols was employed for surfacepreparation of the composite: group 1 37% phosphoric acid for 60 seconds, group2 roughening with a diamond bur plus 37% phosphoric acid for 60 seconds, group3 37% phosphoric acid for 60 seconds and the applying Excite®, group4 roughening with diamond bur plus 37% phosphoric acid for 60 seconds andapplying Excite®. Maxillary central brackets were bonded onto thecomposite prepared samples with Transbond XT. Shear Bond Strength (SBS wasmeasured by a universal testing machine. The ANOVA and Tukey test was utilizedfor data analysis. Results: There was a significant difference betweenthe four groups (P

  4. Shear Bond Strength of DentStat(trademark) for Bracket Bonding to Gold, Ceramic, and Enamel (United States)


    i Shear bond strength of DentStatTM for bracket bonding to gold, ceramic, and enamel . A THESIS Presented to the Faculty of the thesis manuscript entitled: ’Shear Bond Strength of DentStatTM for Bracket Bonding to Gold, Ceramic, and Enamel ’ is appropriately...Ceramic, and Enamel ’ 7. Intended publication/meeting: June 2013 8. "Required by" date: 1 July 2013 9. Date of submission for USU approval: 6 June

  5. Evaluation of bond strength of brackets using various indirect bonding techniques


    Piyush Bolya; Chandresh Shukla; Gunjan Tiwari; Sourabh Bhatt; Saurabh Rathore; Akbar Ali


    Introduction: Accurate bracket placement has been always an area of interest for all orthodontists. Different types of adhesives for indirect bonding techniques have been introduced recently. However, there is limited information regarding bond strength with these new materials. The aim of this study is to compare and evaluate the bond strength in various indirect bonding techniques when using different primers and adhesives. Materials and Methods: In this in vitro investigation, brackets wer...

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

    DEFF Research Database (Denmark)

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


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

  7. A crystal chemistry approach for high-power ytterbium doped solid-state lasers: diffusion-bonded crystals and new crystalline hosts; Relations structures-proprietes dans les lasers solides de puissance a l'ytterbium: elaboration et caracterisation de nouveaux materiaux et de cristaux composites soudes par diffusion

    Energy Technology Data Exchange (ETDEWEB)

    Gaume, R


    This work deals with ytterbium based crystals for high-power laser applications. In particular, we focus our interest in reducing crystal heating and its consequences during laser operation following two different ways. First, we review the specific properties of ytterbium doped solid-state lasers in order to define a figure-of-merit which gives the evaluation of laser performances, thermo-mechanical and thermo-optical properties. Bearing in mind this analysis, we propose a set of theoretical tools, based on the crystallographic structure of the crystal and its chemical composition, to predict thermo-mechanical and optical potentials. This approach, used for the seek of new Yb{sup 3+}-doped materials for high-power laser applications, shows that simple oxides containing rare-earths are favorable. Therefore, the spectroscopic properties of six new materials Yb{sup 3+}:GdVO{sub 4}, Yb{sup 3+}:GdAlO{sub 3}, Yb{sup 3+}:Gd{sub 2}O{sub 3}, Yb{sup 3+}:Sc{sub 2}SiO{sub 5}, Yb{sup 3+}:CaSc{sub 2}O{sub 4} and Yb{sup 3+}:SrSc{sub 2}O{sub 4} are described. The second aspect developed in this work deals with thermal properties enhancement of already well characterized laser materials. Two different ways are explored: a) elaboration by diffusion bonding of end-caps lasers with undoped crystals (composite crystals). Thus, different composites were obtained and a fairly lowering of thermal lensing effect was observed during laser operation. b) strengthening of crystalline structures by ionic substitution of one of its constituents. We demonstrate how crystal growth ability can be improved by a cationic substitution in the case of Yb{sup 3+}:BOYS, a largely-tunable laser material which is of great interest for femtosecond pulses generation. (author)

  8. Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds. (United States)

    Alkorta, Ibon; Elguero, José; Mó, Otilia; Yáñez, Manuel; Del Bene, Janet E


    Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to investigate the structures, binding energies, and bonding characteristics of binary complexes HFBe:FCl, R2Be:FCl, and FCl:N-base, and of ternary complexes HFBe:FCl:N-base and R2Be:FCl:N-base for R = H, F, Cl; N-base = NH3, NHCH2, NCH. Dramatic synergistic cooperative effects have been found between the Be···F beryllium bonds and the Cl···N halogen bonds in ternary complexes. The Cl···N traditional halogen bonds and the Be···F beryllium bonds in binary complexes become significantly stronger in ternary complexes, while the F-Cl bond weakens. Charge-transfer from F to the empty p(σ) orbital of Be leads to a bending of the XYBe molecule and a change in the hybridization of Be, which in the limit becomes sp(2). As a function of the intrinsic basicity of the nitrogen base and the intrinsic acidity of the Be derivative, the halogen-bond type evolves from traditional to chlorine-shared to ion-pair bonds. The mechanism by which an ion-pair complex is formed is similar to that involved in the dissociative proton attachment process. EOM-CCSD spin-spin coupling constants (1X)J(Cl-N) across the halogen bond in these complexes also provide evidence of the same evolution of the halogen-bond type.

  9. Valence-Bond Concepts in Coordination Chemistry and the Nature of Metal-Metal Bonds. (United States)

    Pauling, Linus; Herman, Zelek S.


    Discusses the valence-bond method, applying it to some coordination compounds of metals, especially those involving metal-metal bonds. Suggests that transition metals can form as many as nine covalent bonds, permitting valence-theory to be extended to transition metal compounds in a more effective way than has been possible before. (JN)

  10. 77 FR 553 - Surety Companies Acceptable on Federal Bonds: Termination; Western Bonding Company (United States)


    ... Supplement No. 4 to the Treasury Department Circular 570; 2011 Revision, published July 1, 2011, at 76 FR... Fiscal Service Surety Companies Acceptable on Federal Bonds: Termination; Western Bonding Company AGENCY... Company (NAIC 13191) under 31 U.S.C. 9305 to qualify as an acceptable surety on Federal bonds...

  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


    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. Estimating Structural Models of Corporate Bond Prices in Indonesian Corporations

    Directory of Open Access Journals (Sweden)

    Lenny Suardi


    Full Text Available This  paper  applies  the  maximum  likelihood  (ML  approaches  to  implementing  the structural  model  of  corporate  bond,  as  suggested  by  Li  and  Wong  (2008,  in  Indonesian corporations.  Two  structural  models,  extended  Merton  and  Longstaff  &  Schwartz  (LS models,  are  used  in  determining  these  prices,  yields,  yield  spreads  and  probabilities  of default. ML estimation is used to determine the volatility of irm value. Since irm value is unobserved variable, Duan (1994 suggested that the irst step of ML estimation is to derive the likelihood function for equity as the option on the irm value. The second step is to ind parameters such as the drift and volatility of irm value, that maximizing this function. The irm value itself is extracted by equating the pricing formula to the observed equity prices. Equity,  total  liabilities,  bond  prices  data  and  the  irm's  parameters  (irm  value,  volatility of irm value, and default barrier are substituted to extended Merton and LS bond pricing formula in order to valuate the corporate bond.These models are implemented to a sample of 24 bond prices in Indonesian corporation during  period  of  2001-2005,  based  on  criteria  of  Eom,  Helwege  and  Huang  (2004.  The equity  and  bond  prices  data  were  obtained  from  Indonesia  Stock  Exchange  for  irms  that issued equity and provided regular inancial statement within this period. The result shows that both models, in average, underestimate the bond prices and overestimate the yields and yield spread. ";} // -->activate javascript

  13. Characterization of Fuel-Cladding Bond Strength Using Laser Shock

    Energy Technology Data Exchange (ETDEWEB)

    James A. Smith; David L. Cottle; Barry H. Rabin


    This paper describes new laser-based capabilities for characterization of fuel-cladding bond strength in nuclear fuels, and presents preliminary results obtained from studies on as-fabricated monolithic fuel consisting of uranium-10 wt.% molybdenum alloys clad in 6061 aluminum by hot isostatic pressing. Two complementary experimental methods are employed, laser-shock testing and laser-ultrasonic imaging. Measurements are spatially localized, non-contacting and require minimum specimen preparation, and are therefore ideally suited for applications involving radioactive materials, including irradiated materials. The theoretical principles and experimental approaches employed in characterization of nuclear fuel plates are described. The ability to measure layer thicknesses, elastic properties of the constituents, and the location and nature of laser-shock induced debonds is demonstrated, and preliminary bond strength measurement results are discussed.

  14. Experimental and Theoretical Studies in Hydrogen-Bonding Organocatalysis

    Directory of Open Access Journals (Sweden)

    Matej Žabka


    Full Text Available Chiral thioureas and squaramides are among the most prominent hydrogen-bond bifunctional organocatalysts now extensively used for various transformations, including aldol, Michael, Mannich and Diels-Alder reactions. More importantly, the experimental and computational study of the mode of activation has begun to attract considerable attention. Various experimental, spectroscopic and calculation methods are now frequently used, often as an integrated approach, to establish the reaction mechanism, the mode of activation or explain the stereochemical outcome of the reaction. This article comprises several case studies, sorted according to the method used in their study. The aim of this review is to give the investigators an overview of the methods currently utilized for mechanistic investigations in hydrogen-bonding organocatalysis.

  15. 78 FR 36029 - CDFI Bond Guarantee Program (United States)


    ... financed on a corporate finance basis (i.e., through a Credit Enhancement), any downgrade in the credit.... Bonds will be used to finance Bond Loans to Eligible CDFIs for Eligible Purposes for a period not to... financial strength, stability, durability and liquidity as reflected in its corporate credit ratings...

  16. Parental Bonding and Mental Health in Adolescence. (United States)

    Canetti, Laura; Bachar, Eytan; Galili-Weisstub, Esti; De-Nour, Atara Kaplan; Shalev, Arieh Y.


    Examines the relationship between parental bonding and mental health in healthy adolescents. Results, based on 847 Israeli high school students, show that those who reported high care and low control (optimal bonding) reported less distress, better general well-being, and better social support than did all other groups. (RJM)

  17. Bonds Issued to Bail Local Governments out

    Institute of Scientific and Technical Information of China (English)

    Li Zhen


    @@ First local bonds sold A total of RMB 3 billion (US$441.2 million) of bonds of the Xinjiang Uygur Autonomous Region government were successfully sold to underwriters through bidding,said the Chinese Ministry of Finance (MOF) on March 27.

  18. 19 CFR 122.82 - Bond requirements. (United States)


    ... 19 Customs Duties 1 2010-04-01 2010-04-01 false Bond requirements. 122.82 Section 122.82 Customs Duties U.S. CUSTOMS AND BORDER PROTECTION, DEPARTMENT OF HOMELAND SECURITY; DEPARTMENT OF THE TREASURY... this subpart. The bond shall be filed in the correct amount with the director of the entry airport....

  19. 27 CFR 25.274 - Bond. (United States)


    ... TREASURY LIQUORS BEER Pilot Brewing Plants § 25.274 Bond. (a) Requirement. Any person requesting authorization to establish a pilot brewing plant under this subpart shall execute and file a brewer's bond, Form... beer brewed, produced, or received on the premises. (Sec. 4, Pub. L. 91-673, 84 Stat. 2057, as amended...

  20. 25 CFR 226.6 - Bonds. (United States)


    ... the penal sum or not less than $50,000 may be filed on Form G covering all oil, gas and combination... of the bonds required under paragraph (a) of this section, a bond in the penal sum of $150,000 may...


    Directory of Open Access Journals (Sweden)

    Y. Bunyk


    Full Text Available The article deals with the problem of the bond issue for the Diaspora as a source of financing of the national economy and a factor of development. We reveal the following factors driving demand in the diaspora bond market: targeting at a project, channels, audience and marketing. The paper shows international experience to attract migrants’ savings and use them to issue bonds. Investors consider diaspora bonds because: firstly, people who have disposable income, who can commit that income or that excess income to a long term investment should look at diaspora bonds: secondly, people who really want to participate in transforming the home country should look at diaspora bond specifically diaspora bonds related to projects: and last but not least, if there are incentives around diaspora bonds for example whether there’s tax incentive and other kinds of incentive, that also should be taken into account. Also we disclosed the possibility of using this type of securities in Ukraine and its expedience.

  2. Traumatic Bonding: Clinical Implications in Incest. (United States)

    deYoung, Mary; Lowry, Judith A.


    "Traumatic bonding" is defined as "the evolution of emotional dependency between...a child and an adult [in] a relationship characterized by periodic sexual abuse." Maintains that the concept holds promise for explaining confusing dynamics of incest. Demonstrates ways in which traumatic bonding can be applied to cases of incest and discusses…

  3. Hydrogen bond dynamics in bulk alcohols

    Energy Technology Data Exchange (ETDEWEB)

    Shinokita, Keisuke; Cunha, Ana V.; Jansen, Thomas L. C.; Pshenichnikov, Maxim S., E-mail: [Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands)


    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamics–quantum mechanical simulation have established many intriguing features of hydrogen bond dynamics in one of the fundamental solvents in nature, water. The next class of a hydrogen-bonded liquid—alcohols—has attracted much less attention. This is surprising given such important differences between water and alcohols as the imbalance between the number of hydrogen bonds, each molecule can accept (two) and donate (one) and the very presence of the hydrophobic group in alcohols. Here, we use polarization-resolved pump-probe and 2D infrared spectroscopy supported by extensive theoretical modeling to investigate hydrogen bond dynamics in methanol, ethanol, and isopropanol employing the OH stretching mode as a reporter. The sub-ps dynamics in alcohols are similar to those in water as they are determined by similar librational and hydrogen-bond stretch motions. However, lower density of hydrogen bond acceptors and donors in alcohols leads to the appearance of slow diffusion-controlled hydrogen bond exchange dynamics, which are essentially absent in water. We anticipate that the findings herein would have a potential impact on fundamental chemistry and biology as many processes in nature involve the interplay of hydrophobic and hydrophilic groups.

  4. Expected Business Conditions and Bond Risk Premia

    DEFF Research Database (Denmark)

    Eriksen, Jonas Nygaard

    This paper studies the predictability of bond risk premia by means of expectations to future business conditions using survey forecasts from the Survey of Professional Forecasters. We show that expected business conditions consistently affect excess bond returns and that the inclusion of expected...

  5. Expected Business Conditions and Bond Risk Premia

    DEFF Research Database (Denmark)

    Eriksen, Jonas Nygaard


    In this article, I study the predictability of bond risk premia by means of expectations to future business conditions using survey forecasts from the Survey of Professional Forecasters. I show that expected business conditions consistently affect excess bond returns and that the inclusion...

  6. Graphene composites containing chemically bonded metal oxides

    Indian Academy of Sciences (India)

    K Pramoda; S Suresh; H S S Ramakrishna Matte; A Govindaraj


    Composites of graphene involving chemically bonded nano films of metal oxides have been prepared by reacting graphene containing surface oxygen functionalities with metal halide vapours followed by exposure to water vapour. The composites have been characterized by electron microscopy, atomic force microscopy and other techniques. Magnetite particles chemically bonded to graphene dispersible in various solvents have been prepared and they exhibit fairly high magnetization.

  7. Hydrogen bonds in PC61BM solids (United States)

    Sheng, Chun-Qi; Li, Wen-Jie; Du, Ying-Ying; Chen, Guang-Hua; Chen, Zheng; Li, Hai-Yang; Li, Hong-Nian


    We have studied the hydrogen bonds in PC61BM solids. Inter-molecular interaction is analyzed theoretically for the well-defined monoclinic (P21/n) structure. The results indicate that PC61BM combines into C-H⋯Od bonded molecular chains, where Od denotes the doubly-bonded O atom of PC61BM. The molecular chains are linked together by C-H⋯Os bonds, where Os denotes the singly-bonded O atom of PC61BM. To reveal the consequences of hydrogen bond formation on the structural properties of PC61BM solids (not limited to the monoclinic structure), we design and perform some experiments for annealed samples with the monoclinic (P21/n) PC61BM as starting material. The experiments include differential scanning calorimetry, X-ray diffraction and infrared absorption measurements. Structural phase transitions are observed below the melting point. The C-H⋯Od bonds seem persisting in the altered structures. The inter-molecular hydrogen bonds can help to understand the phase separation in polymer/PC61BM blends and may be responsible for the existence of liquid PC61BM.

  8. Strength Optimization of Thermally Bonded Spunbond Nonwovens

    Directory of Open Access Journals (Sweden)

    Nataliya Fedorova, Ph.D


    Full Text Available Recent research on all aspects of thermally point bonded nonwovens has led to considerable improvements in the understanding of material requirements for these nonwovens, the changes that occur during bonding and the resultant deterioration of the mechanical properties of the nonwoven materials. This paper addresses how one may use a bicomponent fiber technology to overcome the shortcomings of the thermal bonding and obtain high strength spunbond fabrics. In particular, we present the utility of islands-in-the-sea (I/S bicomponent fibers for optimizing the strength of thermally bonded fabrics. To examine the role of various bonding temperatures on the fabric performance, pre-consolidated webs were formed and subsequently, thermally bonded. Thus, any influence introduced by potential variations in the structure was minimized. Point-bonded bicomponent samples made up of nylon-6 (N6 as the islands and low density polyethylene (PE as the sea showed great promise with respect to their mechanical properties, suggesting that the use of bicomponent fibers can be beneficial for strength optimization of thermally bonded spunbond nonwovens.

  9. 25 CFR 225.30 - Bonds. (United States)


    ... AFFAIRS, DEPARTMENT OF THE INTERIOR ENERGY AND MINERALS OIL AND GAS, GEOTHERMAL, AND SOLID MINERALS... Circular No. 570). (b) An operator may file a $75,000 bond for all geothermal, mining, or oil and gas... operator may file a $150,000 bond for full nationwide coverage to cover all geothermal or oil and...

  10. Keeping U.S. Bonds in Hand

    Institute of Scientific and Technical Information of China (English)


    U.S. bonds still comprise a major share of Chinese foreign reserves People are becoming increasingly uneasy about reports saying China is reducing its holdings of U.S.bonds. Currently, China is the sec-ond largest holder of U.S.

  11. Index Driven Price Pressure in Corporate Bonds

    DEFF Research Database (Denmark)

    Dick-Nielsen, Jens

    Inclusion and exclusion of bonds from major indices are information-free, monthly events. At these events, liquidity providers get a significant abnormal return by trading against index trackers. The return is highest for bonds that are excluded because of a recent downgrade with a one-day return...

  12. Measuring of bond. A comparative experimental research

    NARCIS (Netherlands)

    Pluijm, R. van der


    In the framework of European test methods for masonry a simple test method for bond has to be established. The described research, carried out at Eindhoven University of Technology, tried to contribute to the development of such a test method. In this perspective, the research was focused on bond wr

  13. The Effect of Temperature on Shear Bond Strength of Clearfil SE Bond and Adper Single Bond Adhesive Systems to Dentin

    Directory of Open Access Journals (Sweden)

    Hossein Nouri


    Full Text Available Statement of the Problem: Monomer viscosity and solvent evaporation can be affected by the adhesive system temperature. Higher temperature can elevate the vapor pressure in solution and penetration of adhesive in smear layer. Bonding mechanism may be influenced by the adhesive temperature. Purpose: This study aimed to evaluate the effect of pre-heating on shear bond strength of etch-and-rinse and self-etching adhesives to ground bovine dentin surfaces, at temperatures of 4˚C, 25˚C and 40˚C. Materials and Method: In this experimental study, 60 maxillary bovine incisors were randomly divided into 6 groups (n=10. The central part of labial dentin surfaces was exposed with a diamond bur and standardized smear layer was creat-ed by using silicon carbide paper (600 grit under water-coolant while the specimens were mounted in acrylic resin. Two adhesive systems, an etch-and-rinse (Adper single bond and a self-etch (Clearfil SE Bond were stored at temperatures of 4˚C, 25˚C and 40˚C for 30 minutes and were then applied on the prepared labial surface according to the manufacturer’s instructions. The composite resin (Z350 was packed in Teflon mold (5 mm in diameter on this surface and was cured. The shear bond strength (MPa was evaluated by universal testing machine (Zwick/Roell Z020, Germany at cross head speed of 1mm/min. The results were statistically analyzed by using ANOVA and Tukey tests (p< 0.05. Results: No significant difference was found between the shear bond strength of Clearfil SE Bond adhesive in different temperature and single Bond adhesive sys-tem at 25 ̊C and 40 ̊C. However, there were significant differences between 4 ̊C of Adper single bond in comparison with 25˚C and 40˚C (p= 0.0001. Conclusion: Pre-heating did not affect the shear bond strength of SE Bond, but could promote the shear bond strength of Adper Single Bond.

  14. Hydrogen Bonds in Excited State Proton Transfer (United States)

    Horke, D. A.; Watts, H. M.; Smith, A. D.; Jager, E.; Springate, E.; Alexander, O.; Cacho, C.; Chapman, R. T.; Minns, R. S.


    Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the dynamics of these systems is excited state proton transfer between the noncovalently bound molecules, which stabilizes the system against dissociation and principally alters relaxation pathways. Despite such fundamental importance, studying excited state proton transfer across a hydrogen bond has proven difficult, leaving uncertainties about the mechanism. Through time-resolved photoelectron imaging measurements, we demonstrate how the addition of a single hydrogen bond and the opening of an excited state proton transfer channel dramatically changes the outcome of a photochemical reaction, from rapid dissociation in the isolated chromophore to efficient stabilization and ground state recovery in the hydrogen bonded case, and uncover the mechanism of excited state proton transfer at a hydrogen bond, which follows sequential hydrogen and charge transfer processes.

  15. Effectiveness of simplified dentin bonding systems. (United States)

    Imai, T; Itoh, K; Tani, C; Manabe, A; Yamashita, T; Hisamitsu, H; Wakumoto, S


    The effectiveness of newly developed commercial dentin bonding systems (SB, MB II and KB) was evaluated by measuring the contraction gap width of a resin composite restored into a cylindrical dentin cavity prepared in an extracted human molar and by measuring the tensile bond strength to the flat dentin surface. In addition, calcium loss during dentin conditioning was analyzed using electron microanalyses. An experimental dentin bonding system composed of EDTA conditioning, GM solution priming and a bonding agent containing 10-MDP was employed as a control in which it was presumed that contraction gap formation was prevented completely. However, gap formation was observed using the three commercial simplified dentin bonding systems. SEM observation showed that the gap was formed between the resin composite and the top surface of the dentin cavity wall indicating that the fracture occurred at the adhesive interface, but never inside the dentin nor inside the resin composite.

  16. Halogen bonding origin properties and applications

    Energy Technology Data Exchange (ETDEWEB)

    Hobza, Pavel [Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, 166 10 Prague (Czech Republic); Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, Palacky University, 77146 Olomouc (Czech Republic)


    σ-hole bonding represents an unusual and novel type of noncovalent interactions in which atom with σ- hole interacts with Lewis base such as an electronegative atom (oxygen, nitrogen, …) or aromatic systems. This bonding is of electrostatic nature since the σ-hole bears a positive charge. Dispersion energy forms equally important energy term what is due to the fact that two heavy atoms (e.g. halogen and oxygen) having high polarizability lie close together (the respective distance is typically shorter than the sum of van der Waals radii). Among different types of σ-hole bondings the halogen bonding is by far the most known but chalcogen and pnictogen bondings are important as well.

  17. Bond diluted anisotropic quantum Heisenberg model

    Energy Technology Data Exchange (ETDEWEB)

    Akıncı, Ümit, E-mail:


    Effects of the bond dilution on the critical temperatures, phase diagrams and the magnetization behaviors of the isotropic and anisotropic quantum Heisenberg model have been investigated in detail. For the isotropic case, bond percolation threshold values have been determined for several numbers of two (2D) and three (3D) dimensional lattices. In order to investigate the effect of the anisotropy in the exchange interaction on the results obtained for the isotropic model, a detailed investigation has been made on a honeycomb lattice. Some interesting results, such as second order reentrant phenomena in the phase diagrams have been found. - Highlights: • Anisotropic quantum Heisenberg model with bond dilution investigated. • Bond percolation threshold values given for 2D and 3D lattices in isotropic case. • Phase diagrams and ground state magnetizations investigated in detail. • Variation of the bond percolation threshold values with anisotropy determined.

  18. Shedding light on disulfide bond formation

    DEFF Research Database (Denmark)

    Ostergaard, H; Henriksen, A; Hansen, F G


    To visualize the formation of disulfide bonds in living cells, a pair of redox-active cysteines was introduced into the yellow fluorescent variant of green fluorescent protein. Formation of a disulfide bond between the two cysteines was fully reversible and resulted in a >2-fold decrease in the i......To visualize the formation of disulfide bonds in living cells, a pair of redox-active cysteines was introduced into the yellow fluorescent variant of green fluorescent protein. Formation of a disulfide bond between the two cysteines was fully reversible and resulted in a >2-fold decrease...... in the intrinsic fluorescence. Inter conversion between the two redox states could thus be followed in vitro as well as in vivo by non-invasive fluorimetric measurements. The 1.5 A crystal structure of the oxidized protein revealed a disulfide bond-induced distortion of the beta-barrel, as well as a structural...

  19. Atomic diffusion properties in wire bonding

    Institute of Scientific and Technical Information of China (English)

    LI Jun-hui; WANG Fu-liang; HAN Lei; DUAN Ji-an; ZHONG Jue


    The lift-off characteristics at the interface of thermosonic bond were observed by using scanning electron microscope (JSM-6360LV). The vertical section of bonding point was produced by punching, grinding and ion-sputter thinning, and was tested by using transmission electron microscope (F30). The results show that the atomic diffusion at the bonded interface appears. The thickness of Au/Al interface characterized by atomic diffusion is about 500 nm under ultrasonic and thermal energy. The fracture morphology of lift-off interface is dimples. The tensile fracture appears by pull-test not in bonded interface but in basis material, and the bonded strength at interface is enhanced by diffused atom from the other side.

  20. Cold pressure welding - the mechanisms governing bonding

    DEFF Research Database (Denmark)

    Bay, Niels


    Investigations of the bonding surface in scanning electron microscope after fracture confirm the mechanisms of bond formation in cold pressure welding to be: fracture of work-hardened surface layer, surface expansion increasing the area of virgin surface, extrusion of virgin material through cracks...... of the original surface layer, and establishment of real contact and bonding between virgin material. This implies that normal pressure as well as surface expansion are basic parameters governing the bond strength. Experimental investigations of pressure welding Al-Al under plane strain compression in a specially...... developed equipment allowing independent variation of normal pressure and surface expansion confirm this. Based upon a slip-line analysis of the extrusion through cracks of the surface layer and upon the establishment of real contact between virgin material, a theory for the bond strength as a function...

  1. 1 mil gold bond wire study.

    Energy Technology Data Exchange (ETDEWEB)

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


    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.

  2. Strength of Multiple Parallel Biological Bonds

    Energy Technology Data Exchange (ETDEWEB)

    Sulchek, T A; Friddle, R W; Noy, A


    Multivalent interactions play a critical role in a variety of biological processes on both molecular and cellular levels. We have used molecular force spectroscopy to investigate the strength of multiple parallel peptide-antibody bonds using a system that allowed us to determine the rupture forces and the number of ruptured bonds independently. In our experiments the interacting molecules were attached to the surfaces of the probe and sample of the atomic force microscope with flexible polymer tethers, and unique mechanical signature of the tethers determined the number of ruptured bonds. We show that the rupture forces increase with the number of interacting molecules and that the measured forces obey the predictions of a Markovian model for the strength of multiple parallel bonds. We also discuss the implications of our results to the interpretation of force spectroscopy measurements in multiple bond systems.

  3. Hydrogen-hydrogen bonds in highly branched alkanes and in alkane complexes: A DFT, ab initio, QTAIM, and ELF study. (United States)

    Monteiro, Norberto K V; Firme, Caio L


    The hydrogen-hydrogen (H-H) bond or hydrogen-hydrogen bonding is formed by the interaction between a pair of identical or similar hydrogen atoms that are close to electrical neutrality and it yields a stabilizing contribution to the overall molecular energy. This work provides new, important information regarding hydrogen-hydrogen bonds. We report that stability of alkane complexes and boiling point of alkanes are directly related to H-H bond, which means that intermolecular interactions between alkane chains are directional H-H bond, not nondirectional induced dipole-induced dipole. Moreover, we show the existence of intramolecular H-H bonds in highly branched alkanes playing a secondary role in their increased stabilities in comparison with linear or less branched isomers. These results were accomplished by different approaches: density functional theory (DFT), ab initio, quantum theory of atoms in molecules (QTAIM), and electron localization function (ELF).

  4. An assessment of the prestress force on the bonded tendon by SI and impact signal analysis techniques

    Energy Technology Data Exchange (ETDEWEB)

    Jang, J.B., E-mail: [Korea Electric Power Corporation Research Institute, 105, Munji-Ro, Yuseong-Gu, Daejeon 305-760 (Korea, Republic of); Hwang, K.M. [Korea Electric Power Corporation Research Institute, 105, Munji-Ro, Yuseong-Gu, Daejeon 305-760 (Korea, Republic of); Lee, H.P. [Korea Hydro and Nuclear Power Company, 1312-70, Yuseong-Daero, Yuseong-Gu, Daejeon 305-343 (Korea, Republic of); Kim, B.H. [Kyungnam University, 449, Wolyoung, Masan, Kyungnam 631-701 (Korea, Republic of)


    Highlights: ► We developed SI and the impact signal analysis technique to evaluate the prestress force of bonded tendons. ► We assessed the prestress force of bonded tendons in a real reactor containment building using them. ► Our developed techniques suggested highly reliable results for the prestress force of bonded tendons. ► Our developed techniques can simply and accurately evaluate the prestress force of bonded tendons. ► Our study can be applied to other infra-structures with bonded tendons such as bridges and buildings. -- Abstract: The bonded tendon has been adopted to the reactor containment building of some operating nuclear power plants in Korea and the assessment of the prestress force on the bonded tendon is very important for the evaluation of the structural integrity. The prestress force of the bonded tendon at real reactor containment building was evaluated using the SI technique and impact signal analysis technique which were developed to improve the existing indirect assessment technique. For these techniques, the strain of the reactor containment building and the stress wave velocity of the bonded tendon were measured. Both SI technique and impact signal analysis technique give the highly reliable results comparison with the existing theoretical approach. Therefore, it is confirmed that the developed techniques are very useful for the evaluation of the prestress force on the bonded tendon.

  5. Redox-controlled hydrogen bonding: turning a superbase into a strong hydrogen-bond donor. (United States)

    Wild, Ute; Neuhäuser, Christiane; Wiesner, Sven; Kaifer, Elisabeth; Wadepohl, Hubert; Himmel, Hans-Jörg


    Herein the synthesis, structures and properties of hydrogen-bonded aggregates involving redox-active guanidine superbases are reported. Reversible hydrogen bonding is switched on by oxidation of the hydrogen-donor unit, and leads to formation of aggregates in which the hydrogen-bond donor unit is sandwiched by two hydrogen-bond acceptor units. Further oxidation (of the acceptor units) leads again to deaggregation. Aggregate formation is associated with a distinct color change, and the electronic situation could be described as a frozen stage on the way to hydrogen transfer. A further increase in the basicity of the hydrogen-bond acceptor leads to deprotonation reactions.

  6. The Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C-H Bond Dissociation ofAcetylene

    Energy Technology Data Exchange (ETDEWEB)

    Domin, D.; Braida, Benoit; Lester Jr., William A.


    This study explores the use of breathing orbital valence bond (BOVB) trial wave functions for diffusion Monte Carlo (DMC). The approach is applied to the computation of the carbon-hydrogen (C-H) bond dissociation energy (BDE) of acetylene. DMC with BOVB trial wave functions yields a C-H BDE of 132.4 {+-} 0.9 kcal/mol, which is in excellent accord with the recommended experimental value of 132.8 {+-} 0.7 kcal/mol. These values are to be compared with DMC results obtained with single determinant trial wave functions, using Hartree-Fock orbitals (137.5 {+-} 0.5 kcal/mol) and local spin density (LDA) Kohn-Sham orbitals (135.6 {+-} 0.5 kcal/mol).

  7. PMMA to Polystyrene bonding for polymer based microfluidic systems

    KAUST Repository

    Fan, Yiqiang


    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.

  8. 48 CFR 28.105-2 - Patent infringement bonds. (United States)


    ... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Patent infringement bonds... GENERAL CONTRACTING REQUIREMENTS BONDS AND INSURANCE Bonds and Other Financial Protections 28.105-2 Patent infringement bonds. (a) Contracts providing for patent indemnity may require these bonds only if— (1)...

  9. 31 CFR 316.6 - Purchase of bonds. (United States)


    ... 31 Money and Finance: Treasury 2 2010-07-01 2010-07-01 false Purchase of bonds. 316.6 Section 316....6 Purchase of bonds. Series E bonds were purchased, as follows: (a) Over-the-counter for cash—(1... purchase Series E bonds at banks or other financial institutions authorized to issue such bonds. Stamps...

  10. 31 CFR 346.3 - Purchase of bonds. (United States)


    ... 31 Money and Finance: Treasury 2 2010-07-01 2010-07-01 false Purchase of bonds. 346.3 Section 346... RETIREMENT BONDS § 346.3 Purchase of bonds. (a) Agencies. Individual Retirement Bonds may be purchased over... be able to arrange for the purchase of the bonds through such institutions, but only the...


    Institute of Scientific and Technical Information of China (English)

    XUMancai; SHIZuoqing; 等


    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.

  12. 49 CFR 587.16 - Adhesive bonding procedure. (United States)


    ... 49 Transportation 7 2010-10-01 2010-10-01 false Adhesive bonding procedure. 587.16 Section 587.16... Adhesive bonding procedure. Immediately before bonding, aluminum sheet surfaces to be bonded are thoroughly... the abrading process are removed, as these can adversely affect bonding. The adhesive is applied...

  13. Gap measurement and bond strength of five selected adhesive systems bonded to tooth structure. (United States)

    Arbabzadeh, F; Gage, J P; Young, W G; Shahabi, S; Swenson, S M


    The ability of a restorative material to bond and seal the interface with tooth structure is perhaps the most significant factor in determining resistance to marginal caries. Thus, the quality and durability of marginal seal and bond strength are major considerations in the selection of restorative materials. The purpose of this study was to compare the bond strength and marginal discrepancies of five adhesive systems: All-Bond 2, Clearfil Liner Bond, KB 200, ProBond and AELITE Bond. Twenty-five buccal and 25 lingual cavities were prepared in 25 caries-free extracted molar teeth, giving 10 cavities for each of the 5 adhesive systems. All teeth were restored with the resin composite Pertac Hybrid, or PRISMA Total Performance Hybrid with their appropriate adhesive systems. After restoration, the teeth were thermocycled, were stained with a 1.5% aqueous solution of a procion dye (reactive orange 14) and sectioned coronally with a saw microtome. Three sections of 200 microns thickness were prepared from each restoration which were then examined microscopically to measure marginal gap widths using a confocal tandem microscope. Shear bond strength measurements were carried out on the dentine bond using a universal testing machine. The All-Bond 2 adhesive system was found to have higher shear bond strength and to have the least gap width at the cementodentinal margin.

  14. Fundamental aspects of recoupled pair bonds. I. Recoupled pair bonds in carbon and sulfur monofluoride

    Energy Technology Data Exchange (ETDEWEB)

    Dunning, Thom H., E-mail:; Xu, Lu T.; Takeshita, Tyler Y. [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 S. Mathews Avenue, Urbana, Illinois 61801 (United States)


    The number of singly occupied orbitals in the ground-state atomic configuration of an element defines its nominal valence. For carbon and sulfur, with two singly occupied orbitals in their {sup 3}P ground states, the nominal valence is two. However, in both cases, it is possible to form more bonds than indicated by the nominal valence—up to four bonds for carbon and six bonds for sulfur. In carbon, the electrons in the 2s lone pair can participate in bonding, and in sulfur the electrons in both the 3p and 3s lone pairs can participate. Carbon 2s and sulfur 3p recoupled pair bonds are the basis for the tetravalence of carbon and sulfur, and 3s recoupled pair bonds enable sulfur to be hexavalent. In this paper, we report generalized valence bond as well as more accurate calculations on the a{sup 4}Σ{sup −} states of CF and SF, which are archetypal examples of molecules that possess recoupled pair bonds. These calculations provide insights into the fundamental nature of recoupled pair bonds and illustrate the key differences between recoupled pair bonds formed with the 2s lone pair of carbon, as a representative of the early p-block elements, and recoupled pair bonds formed with the 3p lone pair of sulfur, as a representative of the late p-block elements.

  15. Bonding mechanism of ultrasonic wedge bonding of copper wire on Au/Ni/Cu substrate

    Institute of Scientific and Technical Information of China (English)

    TIAN Yan-hong; WANG Chun-qing; Y. Norman ZHOU


    The ultrasonic wedge bonding with d25 μm copper wire was achieved on Au/Ni plated Cu substrate at ambient temperature. Ultrasonic wedge bonding mechanism was investigated by using SEM/EDX, pull test, shear test and microhardness test. The results show that the thinning of the Au layer occurs directly below the center of the bonding tool with the bonding power increasing. The interdiffusion between copper wire and Au metallization during the wedge bonding is assumed negligible, and the wedge bonding is achieved by wear action induced by ultrasonic vibration. The ultrasonic power contributes to enhance the deformation of copper wire due to ultrasonic softening effect which is then followed by the strain hardening of the copper wedge bonding.

  16. The Effect of Post-Bond Heat Treatment on Tensile Property of Diffusion Bonded Austenitic Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Sunghoon; Kim, Sung Kwan; Jang, Changheui [KAIST, Daejeon (Korea, Republic of); Sah, Injin [KAERI, Daejeon (Korea, Republic of)


    Diffusion bonding is the key manufacturing process for the micro-channel type heat exchangers. In this study, austenitic alloys such as Alloy 800HT, Alloy 690, and Alloy 600, were diffusion bonded at various temperatures and the tensile properties were measured up to 650 ℃. Tensile ductility of diffusion bonded Alloy 800HT was significantly lower than that of base metal at all test temperatures. While, for Alloy 690 and Alloy 600, tensile ductility of diffusion bonded specimens was comparable to that of base metals up to 500 ℃, above which the ductility became lower. The poor ductility of diffusion bonded specimen could have caused by the incomplete grain boundary migration and precipitates along the bond-line. Application of post-bond heat treatment (PBHT) improved the ductility close to that of base metals up to 550 ℃. Changes in tensile properties were discussed in view of the microstructure in the diffusionbonded area.

  17. Bond Strength of Composite Resin to Pulp Capping Biomaterials after Application of Three Different Bonding Systems

    Directory of Open Access Journals (Sweden)

    Zahra Jaberi-Ansari


    Full Text Available Background and aims. Bonding of composite resin filling materials to pulp protecting agents produces an adhesive joint which is important for the quality of filling as well as success of restoration. We aimed to assess the bond strength of composite resin to three pulp capping biomaterials: Pro Root mineral trioxide aggregate (PMTA, Root MTA (RMTA and calcium enriched mixture (CEM cement, using three bonding systems [a total-etch (Single Bond and two self-etch systems (Protect bond and SE Bond]. Materials and methods. Ninety acrylic molds, each containing a 6×2-mm hole, were divided into 3 groups and filled with PMTA, RMTA and CEM cements. The samples in each experimental group were then randomly divided into 3 subgroups; Single Bond, Protect Bond and SE Bond bonding systems were applied to the tested materials. Cylindrical forms of composite resin (Z100, 2×2 mm were placed onto the samples and cured. Shear bond strength values were measured for 9 subgroups using a universal testing machine. Data were analyzed using two-way ANOVA. Results. The average shear bond strengths of Z100 composite resin after application of Single Bond, Protect Bond and SE Bond systems were as follows; PMTA: 5.1±2.42, 4.56±1.96 and 4.52±1.7; RMTA: 4.71±1.77, 4.31±0.56 and 4.79±1.88; and CEM cement: 4.75±1.1, 4.54±1.59 and 4.64±1.78 MPa, respectively. The type of pulp capping material, bonding system and their interacting effects did not have a significant effect on the bond strengths of composite resin to pulp capping biomaterials. Conclusion. Within the limitations of this in vitro study, bond strength of composite resin to two types of MTA as well as CEM cement were similar following application of the total-etch or self-etch bonding systems.

  18. Bond strength of composite resin to pulp capping biomaterials after application of three different bonding systems. (United States)

    Jaberi-Ansari, Zahra; Mahdilou, Maryam; Ahmadyar, Maryam; Asgary, Saeed


    Background and aims. Bonding of composite resin filling materials to pulp protecting agents produces an adhesive joint which is important for the quality of filling as well as success of restoration. We aimed to assess the bond strength of composite resin to three pulp capping biomaterials: Pro Root mineral trioxide aggregate (PMTA), Root MTA (RMTA) and calcium enriched mixture (CEM) cement, using three bonding systems [a total-etch (Single Bond) and two self-etch systems (Protect bond and SE Bond)]. Materials and methods. Ninety acrylic molds, each containing a 6×2-mm hole, were divided into 3 groups and filled with PMTA, RMTA and CEM cements. The samples in each experimental group were then randomly divided into 3 sub-groups; Single Bond, Protect Bond and SE Bond bonding systems were applied to the tested materials. Cylindrical forms of composite resin (Z100, 2×2 mm) were placed onto the samples and cured. Shear bond strength values were measured for 9 subgroups using a universal testing machine. Data were analyzed using two-way ANOVA. Results. The average shear bond strengths of Z100 composite resin after application of Single Bond, Protect Bond and SE Bond systems were as follows; PMTA: 5.1±2.42, 4.56±1.96 and 4.52±1.7; RMTA: 4.71±1.77, 4.31±0.56 and 4.79±1.88; and CEM cement: 4.75±1.1, 4.54±1.59 and 4.64±1.78 MPa, respectively. The type of pulp capping material, bonding system and their interacting effects did not have a significant effect on the bond strengths of composite resin to pulp capping biomaterials. Conclusion. Within the limitations of this in vitrostudy, bond strength of composite resin to two types of MTA as well as CEM cement were similar following application of the total-etch or self-etch bonding systems.

  19. Destination bonding: Hybrid cognition using Instagram

    Directory of Open Access Journals (Sweden)

    Arup Kumar Baksi


    Full Text Available Empirical research has identified the phenomenon of destination bonding as a result of summated physical and emotional values associated with the destination. Physical values, namely natural landscape & other physical settings and emotional values, namely the enculturation processes, have a significant role to play in portraying visitors’ cognitive framework for destination preference. The physical values seemed to be the stimulator for bonding that embodies action or behavior tendencies in imagery. The emotional values were the conditions that lead to affective bonding and are reflected in attitudes for a place which were evident in text narratives. Social networking on virtual platforms offers the scope for hybrid cognitive expression using imagery and text to the visitors. Instagram has emerged as an application-window to capture these hybrid cognitions of visitors. This study focuses on assessing the relationship between hybrid cognition of visitors expressed via Instagram and their bond with the destination. Further to this, the study attempts to examine the impact of hybrid cognition of visitors on the behavioral pattern of prospective visitors to the destination. The study revealed that sharing of visual imageries and related text by the visitors is an expression of the physico-emotional bonding with the destination. It was further established that hybrid cognition strongly asserts destination bonding and has been also found to have moderating impact on the link between destination bonding and electronic-word-of-mouth.

  20. Analysis of Hydrogen Bonds in Crystals

    Directory of Open Access Journals (Sweden)

    Sławomir J. Grabowski


    Full Text Available The determination of crystal structures provides important information on the geometry of species constituting crystals and on the symmetry relations between them. Additionally, the analysis of crystal structures is so conclusive that it allows us to understand the nature of various interactions. The hydrogen bond interaction plays a crucial role in crystal engineering and, in general, its important role in numerous chemical, physical and bio-chemical processes was the subject of various studies. That is why numerous important findings on the nature of hydrogen bonds concern crystal structures. This special issue presents studies on hydrogen bonds in crystals, and specific compounds and specific H-bonded patterns existing in crystals are analyzed. However, the characteristics of the H-bond interactions are not only analyzed theoretically; this interaction is compared with other ones that steer the arrangement of molecules in crystals, for example halogen, tetrel or pnicogen bonds. More general findings concerning the influence of the hydrogen bond on the physicochemical properties of matter are also presented.

  1. Bond strength of repaired amalgam restorations. (United States)

    Rey, Rosalia; Mondragon, Eduardo; Shen, Chiayi


    This in vitro study investigated the interfacial flexural strength (FS) of amalgam repairs and the optimal combination of repair materials and mechanical retention required for a consistent and durable repair bond. Amalgam bricks were created, each with 1 end roughened to expose a fresh surface before repair. Four groups followed separate repair protocols: group 1, bonding agent with amalgam; group 2, bonding agent with composite resin; group 3, mechanical retention (slot) with amalgam; and group 4, slot with bonding agent and amalgam. Repaired specimens were stored in artificial saliva for 1, 10, 30, 120, or 360 days before being loaded to failure in a 3-point bending test. Statistical analysis showed significant changes in median FS over time in groups 2 and 4. The effect of the repair method on the FS values after each storage period was significant for most groups except the 30-day storage groups. Amalgam-amalgam repair with adequate condensation yielded the most consistent and durable bond. An amalgam bonding agent could be beneficial when firm condensation on the repair surface cannot be achieved or when tooth structure is involved. Composite resin can be a viable option for amalgam repair in an esthetically demanding region, but proper mechanical modification of the amalgam surface and selection of the proper bonding system are essential.

  2. Nanocrystal-enabled solid state bonding.

    Energy Technology Data Exchange (ETDEWEB)

    San Diego State University, San Diego, CA; Puskar, Joseph David; Tikare, Veena; Garcia Cardona, Cristina (San Diego State University, San Diego, CA); Reece, Mark; Brewer, Luke N. (Naval Postgraduate School, Monterey, CA); Holm, Elizabeth Ann


    In this project, we performed a preliminary set of sintering experiments to examine nanocrystal-enabled diffusion bonding (NEDB) in Ag-on-Ag and Cu-on-Cu using Ag nanoparticles. The experimental test matrix included the effects of material system, temperature, pressure, and particle size. The nanoparticle compacts were bonded between plates using a customized hot press, tested in shear, and examined post mortem using microscopy techniques. NEDB was found to be a feasible mechanism for low-temperature, low-pressure, solid-state bonding of like materials, creating bonded interfaces that were able to support substantial loads. The maximum supported shear strength varied substantially within sample cohorts due to variation in bonded area; however, systematic variation with fabrication conditions was also observed. Mesoscale sintering simulations were performed in order to understand whether sintering models can aid in understanding the NEDB process. A pressure-assisted sintering model was incorporated into the SPPARKS kinetic Monte Carlo sintering code. Results reproduce most of the qualitative behavior observed in experiments, indicating that simulation can augment experiments during the development of the NEDB process. Because NEDB offers a promising route to low-temperature, low-pressure, solid-state bonding, we recommend further research and development with a goal of devising new NEDB bonding processes to support Sandia's customers.

  3. Rapid bonding of Pyrex glass microchips. (United States)

    Akiyama, Yoshitake; Morishima, Keisuke; Kogi, Atsuna; Kikutani, Yoshikuni; Tokeshi, Manabu; Kitamori, Takehiko


    A newly developed vacuum hot press system has been specially designed for the thermal bonding of glass substrates in the fabrication process of Pyrex glass microchemical chips. This system includes a vacuum chamber equipped with a high-pressure piston cylinder and carbon plate heaters. A temperature of up to 900 degrees C and a force of as much as 9800 N could be applied to the substrates in a vacuum atmosphere. The Pyrex substrates bonded with this system under different temperatures, pressures, and heating times were evaluated by tensile strength tests, by measurements of thickness, and by observations of the cross-sectional shapes of the microchannels. The optimal bonding conditions of the Pyrex glass substrates were 570 degrees C for 10 min under 4.7 N/mm(2) of applied pressure. Whereas more than 16 h is required for thermal bonding with a conventional furnace, the new system could complete the whole bonding processes within just 79 min, including heating and cooling periods. Such improvements should considerably enhance the production rate of Pyrex glass microchemical chips. Whereas flat and dust-free surfaces are required for conventional thermal bonding, especially without long and repeated heating periods, our hot press system could press a fine dust into glass substrates so that even the areas around the dust were bonded. Using this capability, we were able to successfully integrate Pt/Ti thin film electrodes into a Pyrex glass microchip.

  4. Boron-Boron One-Electron Sigma Bonds versus B-X-B Bridged Structures. (United States)

    Kusevska, Elena; Montero-Campillo, M Merced; Mó, Otilia; Yáñez, Manuel


    The existence of one-electron B-B σ bonds, for two different sets of compounds, was investigated by analyzing their electron density with different tools, namely QTAIM, ELF, NCIPLOT, and NBO approaches. Our results indicate that although the generic label "one-electron sigma bond" is often used in the literature, the nature of these bonds varies considerably, or they even do not exist. The [B2 X6 ](-) radical anions give place to true covalent one-electron σ bonds, the stronger the more electronegative is the X substituent. When both boron atoms are substituents in a rigid aromatic moiety, such as naphthalene, to yield 1,8-disubstituted derivatives, two kinds of equilibrium structures are found, those also stabilized through a one-electron σ bond (X=OH, F, Cl, CN) and those stabilized by the formation of B-X-B bridges (X=H, OMe). These 1,8-BX2 naphthalene derivatives can be considered as analogues of 1,8-NX2 naphthalene proton sponges. While the latter are able to stabilize a proton between the two basic sites, the former are able to stabilize an electron between the two electron-deficient B atoms. Interestingly, when all the H atoms attached to B are substituted by phenyl groups no one-electron σ bonds B-B bonds are formed, due to the dispersion of the unpaired electron in the aromatic substituents.

  5. Does fluorine participate in halogen bonding? (United States)

    Eskandari, Kiamars; Lesani, Mina


    When R is sufficiently electron withdrawing, the fluorine in the R-F molecules could interact with electron donors (e.g., ammonia) and form a noncovalent bond (F⋅⋅⋅N). Although these interactions are usually categorized as halogen bonding, our studies show that there are fundamental differences between these interactions and halogen bonds. Although the anisotropic distribution of electronic charge around a halogen is responsible for halogen bond formations, the electronic charge around the fluorine in these molecules is spherical. According to source function analysis, F is the sink of electron density at the F⋅⋅⋅N BCP, whereas other halogens are the source. In contrast to halogen bonds, the F⋅⋅⋅N interactions cannot be regarded as lump-hole interactions; there is no hole in the valence shell charge concentration (VSCC) of fluorine. Although the quadruple moment of Cl and Br is mainly responsible for the existence of σ-holes, it is negligibly small in the fluorine. Here, the atomic dipole moment of F plays a stabilizing role in the formation of F⋅⋅⋅N bonds. Interacting quantum atoms (IQA) analysis indicates that the interaction between halogen and nitrogen in the halogen bonds is attractive, whereas it is repulsive in the F⋅⋅⋅N interactions. Virial-based atomic energies show that the fluorine, in contrast to Cl and Br, stabilize upon complex formation. According to these differences, it seems that the F⋅⋅⋅N interactions should be referred to as "fluorine bond" instead of halogen bond.

  6. Solitons on H bonds in proteins

    DEFF Research Database (Denmark)

    d'Ovidio, F.; Bohr, H.G.; Lindgård, Per-Anker


    system shows that the solitons are spontaneously created and are stable and moving along the helix axis. A perturbation on one of the three H-bond lines forms solitons on the other H bonds as well. The robust solitary wave may explain very long-lived modes in the frequency range of 100 cm(-1) which...... are found in recent x-ray laser experiments. The dynamics parameters of the Toda lattice are in accordance with the usual Lennard-Jones parameters used for realistic H-bond potentials in proteins....

  7. Numerical investigation of compaction of deformable particles with bonded-particle model (United States)

    Dosta, Maksym; Costa, Clara; Al-Qureshi, Hazim


    In this contribution, a novel approach developed for the microscale modelling of particles which undergo large deformations is presented. The proposed method is based on the bonded-particle model (BPM) and multi-stage strategy to adjust material and model parameters. By the BPM, modelled objects are represented as agglomerates which consist of smaller ideally spherical particles and are connected with cylindrical solid bonds. Each bond is considered as a separate object and in each time step the forces and moments acting in them are calculated. The developed approach has been applied to simulate the compaction of elastomeric rubber particles as single particles or in a random packing. To describe the complex mechanical behaviour of the particles, the solid bonds were modelled as ideally elastic beams. The functional parameters of solid bonds as well as material parameters of bonds and primary particles were estimated based on the experimental data for rubber spheres. Obtained results for acting force and for particle deformations during uniaxial compression are in good agreement with experimental data at higher strains.

  8. 76 FR 12364 - Agency Information Collection Activities: Bonded Warehouse Regulations (United States)


    ... SECURITY U.S. Customs and Border Protection Agency Information Collection Activities: Bonded Warehouse... Bonded Warehouse Regulations. This request for comment is being made pursuant to the Paperwork Reduction... concerning the following information collection: Title: Bonded Warehouse Regulations. OMB Number:...

  9. Composite Bonding to Stainless Steel Crowns Using a New Universal Bonding and Single-Bottle Systems

    Directory of Open Access Journals (Sweden)

    Mohammad Ali Hattan


    Full Text Available Aim. The aim of this study is to evaluate the shear bond strength of nanocomposite to stainless steel crowns using a new universal bonding system. Material and Methods. Eighty (80 stainless steel crowns (SSCs were divided into four groups (20 each. Packable nanocomposite was bonded to the lingual surface of the crowns in the following methods: Group A without adhesive (control group, Group B using a new universal adhesive system (Scotchbond Universal Adhesive, 3M ESPE, Seefeld, Germany, and Group C and Group D using two different brands of single-bottle adhesive systems. Shear bond strengths were calculated and the types of failure also were recorded. Results. The shear strength of Group B was significantly greater than that of other groups. No significant differences were found between the shear bond strengths of Groups C and D. The control group had significantly lower shear bond strength ( to composite than the groups that utilized bonding agents. Conclusion. Composites bonding to stainless steel crowns using the new universal bonding agent (Scotchbond Universal Adhesive, 3M ESPE, Seefeld, Germany show significantly greater shear bond strengths and fewer adhesive failures when compared to traditional single-bottle systems.

  10. Dirac cones in the spectrum of bond-decorated graphenes

    Energy Technology Data Exchange (ETDEWEB)

    Van den Heuvel, Willem, E-mail:; Soncini, Alessandro, E-mail: [School of Chemistry, The University of Melbourne, VIC 3010 (Australia)


    We present a two-band model based on periodic Hückel theory, which is capable of predicting the existence and position of Dirac cones in the first Brillouin zone of an infinite class of two-dimensional periodic carbon networks, obtained by systematic perturbation of the graphene connectivity by bond decoration, that is by inclusion of arbitrary π-electron Hückel networks into each of the three carbon–carbon π-bonds within the graphene unit cell. The bond decoration process can fundamentally modify the graphene unit cell and honeycomb connectivity, representing a simple and general way to describe many cases of graphene chemical functionalization of experimental interest, such as graphyne, janusgraphenes, and chlorographenes. Exact mathematical conditions for the presence of Dirac cones in the spectrum of the resulting two-dimensional π-networks are formulated in terms of the spectral properties of the decorating graphs. Our method predicts the existence of Dirac cones in experimentally characterized janusgraphenes and chlorographenes, recently speculated on the basis of density functional theory calculations. For these cases, our approach provides a proof of the existence of Dirac cones, and can be carried out at the cost of a back of the envelope calculation, bypassing any diagonalization step, even within Hückel theory.

  11. Fatigue de-bond growth in adhesively bonded single lap joints

    Indian Academy of Sciences (India)

    P K Sahoo; B Dattaguru; C M Manjunatha; C R L Murthy


    The fatigue de-bond growth studies have been conducted on adhesively bonded lap joint specimens between aluminium and aluminium with Redux-319A adhesive with a pre-defined crack of 3 mm at the bond end. The correlations between fracture parameters and the de-bond growth data are established using both numerical and experimental techniques. In the numerical method, geometrically non-linear finite element analyses were carried out on adhesively bonded joint specimen for various de-bond lengths measured from the lap end along the mid-bond line of the adhesive. The finite element results were post processed to estimate the SERR components $G_I$ and $G_{II}$ using the Modified Virtual Crack Closure Integral (MVCCI) procedure. In experimental work, specimens were fabricated and fatigue de-bond growth tests were conducted at a stress ratio $R = −1$. The results obtained from both numerical analyses and testing have been used to generate de-bond growth curve and establish de-bond growth law in the Paris regime for such joints. The de-bond growth rate is primarily function of mode-I SERR component $G_I$ since the rate of growth in shear mode is relatively small. The value of Paris exponent is found to be 6.55. The high value of de-bond growth exponent in Paris regime is expected, since the adhesive is less ductile than conventional metallic materials. This study is important for estimating the life of adhesively bonded joints under both constant and variable amplitude fatigue loads.

  12. Hydrogen bond dynamics in liquid water: Ab initio molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Cheolhee; Kim, Eunae [College of Pharmacy, Chosun University, Gwangju (Korea, Republic of); Yeom, Min Sun [Korea Institute of Science and Technology Information, Daejeon (Korea, Republic of)


    The effect of intermolecular interaction on the distribution of the harmonic vibrational frequencies of water molecules was investigated through ab initio molecular dynamics simulations based on the Born-Oppenheimer approach. For single water, the effect of the dynamics of the oxygen atom in single water and the simulation time step on the frequency distribution were examined. The distributions of the OH stretching and HOH bending vibrational frequencies of liquid water were compared to those of single water. The probability distributions of the change in OH bond length and the lifetime of the dangling OH bond were also obtained. The distribution of the frequencies was strongly affected by the long lifetime of the dangling OH bond, resulting in the formation of hydrogen bonds between water molecules.

  13. A minimal basis bond-orbital investigation of the linear water dimer (United States)

    Magnasco, Valerio; Musso, Gian Franco; Costa, Camilla; Figari, Giuseppe

    The perturbative configuration interaction approach based on non-orthogonal bond-orbitals previously used for dealing with rotational barriers is applied to the study of the hydrogen bonding in the linear water dimer. First and second-order interaction energies are obtained in terms of static and transition charge distributions fully accounting for intermolecular overlap. Neglecting electron correlation, the second-order calculations include all single excitations from bonding to antibonding orbitals accounting for induction including exchange and giving results close to the corresponding supermolecular SCF-MOs in the same basis. Ab initio calculations using different gaussian minimal bases show that Clementi's GTO basis MEDIUM is the most suitable for describing molecular interactions. Detailed component analysis of the energy up to second order is possible and reveals the main features of the intermolecular hydrogen bonding occurring between the water molecules.

  14. Modeling single molecule junction mechanics as a probe of interface bonding (United States)

    Hybertsen, Mark S.


    Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of an ensemble of nanoscale junction structures. This paper focuses on the relationship between the measured force extension characteristics including bond rupture and the properties of the interface bonds in the junction. A set of exemplary model junction structures has been analyzed using density functional theory based calculations to simulate the adiabatic potential surface that governs the junction elongation. The junction structures include representative molecules that bond to the electrodes through amine, methylsulfide, and pyridine links. The force extension characteristics are shown to be most effectively analyzed in a scaled form with maximum sustainable force and the distance between the force zero and force maximum as scale factors. Widely used, two parameter models for chemical bond potential energy versus bond length are found to be nearly identical in scaled form. Furthermore, they fit well to the present calculations of N-Au and S-Au donor-acceptor bonds, provided no other degrees of freedom are allowed to relax. Examination of the reduced problem of a single interface, but including relaxation of atoms proximal to the interface bond, shows that a single-bond potential form renormalized by an effective harmonic potential in series fits well to the calculated results. This allows relatively accurate extraction of the interface bond energy. Analysis of full junction models shows cooperative effects that go beyond the mechanical series inclusion of the second bond in the junction, the spectator bond that does not rupture. Calculations for a series of diaminoalkanes as a function of molecule length indicate that the most important cooperative effect is due to the interactions between the dipoles induced by the donor

  15. Shear bond strength of partial coverage restorations to dentin


    Román Rodríguez, Juan Luis; Agustín Panadero, Rubén; Alonso Pérez Barquero, Jorge; Fons Font, Antonio; Solá Ruiz, María Fernanda


    Background When partial coverage restorations (veneers, inlays, onlays…) must be cemented to dentin, bond strength may not reach the same predictable values as to enamel. The purpose of this study was: 1. To compare, with a shear bond test, the bond strength to dentin of a total-etch and a self-etching bonding agent. 2. To determine whether creating microretention improves the bond strength to dentin. Material and Methods Two bonding agents were assayed, Optibond FL® (Kerr), two-bottle adhesi...

  16. Materials integration for high-performance photovoltaics by wafer bonding (United States)

    Zahler, James Michael

    The fundamental efficiency limit for state of the art triple-junction photovoltaic devices is being approached. By allowing integration of non-lattice-matched materials in monolithic structures, wafer bonding enables novel photovoltaic devices that have a greater number of subcells to improve the discretization of the solar spectrum, thus extending the efficiency limit of the devices. Additionally, wafer bonding enables the integration of non-lattice-matched materials with foreign substrates to confer desirable properties associated with the handle substrate on the solar cell structure, such as reduced mass, increased thermal conductivity, and improved mechanical toughness. This thesis outlines process development and characterization of wafer bonding integration technologies essential for transferring conventional triple-junction solar cell designs to potentially lower cost Ge/Si epitaxial templates. These epitaxial templates consist of a thin film of single-crystal Ge on a Si handle substrate. Additionally, a novel four-junction solar cell design consisting of non-lattice matched subcells of GaInP, GaAs, InGaAsP, and InGaAs based on InP/Si wafer-bonded epitaxial templates is proposed and InP/Si template fabrication and characterization is pursued. In this thesis the detailed-balance theory of the thermodynamic limiting performance of solar cell efficiency is applied to several device designs enabled by wafer bonding and layer exfoliation. The application of the detailed-balance theory to the novel four-junction cell described above shows that operating under 100 suns at 300 K a maximum efficiency of 54.9% is achievable with subcell bandgaps of 1.90, 1.42, 1.02, and 0.60 eV, a material combination achievable by integrating two wide-bandgap subcells lattice matched to GaAs and two narrow-bandgap subcells lattice matched to InP. Wafer bonding and layer transfer processes with sufficient quality to enable subsequent material characterization are demonstrated for both

  17. Evaluation of a New Nano-filled Bonding Agent for Bonding Orthodontic Brackets as Compared to a Conventional Bonding Agent: An in vitro Study

    Directory of Open Access Journals (Sweden)

    Sandesh S Pai


    Conclusion: Although both bonding agents provide clinically acceptable levels of bond strength, the technique to bond the nano-filled Prime and Bond NT is more cumbersome as compared to the Transbond XT material, which makes the latter a more popular choice in the clinical set up. If the application procedures for the Prime and Bond NT can be simplified then it could be a convenient option in the orthodontic practice.

  18. Hydrolyzable polyureas bearing hindered urea bonds. (United States)

    Ying, Hanze; Cheng, Jianjun


    Hydrolyzable polymers are widely used materials that have found numerous applications in biomedical, agricultural, plastic, and packaging industrials. They usually contain ester and other hydrolyzable bonds, such as anhydride, acetal, ketal, or imine, in their backbone structures. Here, we report the first design of hydrolyzable polyureas bearing dynamic hindered urea bonds (HUBs) that can reversibly dissociate to bulky amines and isocyanates, the latter of which can be further hydrolyzed by water, driving the equilibrium to facilitate the degradation of polyureas. Polyureas bearing 1-tert-butyl-1-ethylurea bonds that show high dynamicity (high bond dissociation rate), in the form of either linear polymers or cross-linked gels, can be completely degraded by water under mild conditions. Given the simplicity and low cost for the production of polyureas by simply mixing multifunctional bulky amines and isocyanates, the versatility of the structures, and the tunability of the degradation profiles of HUB-bearing polyureas, these materials are potentially of very broad applications.

  19. Water, Hydrogen Bonding and the Microwave Background

    Directory of Open Access Journals (Sweden)

    Robitaille P.-M.


    Full Text Available n this work, the properties of the water are briefly revisited. Though liquid water has a fleeting structure, it displays an astonishingly stable network of hydrogen bonds. Thus, even as a liquid, water possesses a local lattice with short range order. The presence of hydroxyl (O-H and hydrogen (H....OH2 bonds within water, indicate that it can simultaneously maintain two separate energy systems. These can be viewed as two very different temperatures. The analysis presented uses results from vibrational spec- troscopy, extracting the force constant for the hydrogen bonded dimer. By idealizing this species as a simple diatomic structure, it is shown that hydrogen bonds within wa- ter should be able to produce thermal spectra in the far infrared and microwave regions of the electromagnetic spectrum. This simple analysis reveals that the oceans have a physical mechanism at their disposal, which is capable of generating the microwave background.

  20. On the photostability of the disulfide bond

    DEFF Research Database (Denmark)

    Stephansen, Anne Boutrup; Larsen, Martin Alex Bjørn; Klein, Liv Bærenholdt;


    Photostability is an essential property of molecular building blocks of nature. Disulfides are central in the structure determination of proteins, which is in striking contradiction to the result that the S-S bond is a photochemically labile structural entity that cleaves to form free radicals upon...... on a sub 50 fs timescale without further ado. In a cyclic motif resembling the cysteine-disulfide bond in proteins, light can perturb the S-S bond to generate short-lived diradicaloid species, but the sulfur atoms are conformationally restricted by the ring that prevents the sulfur atoms from flying apart...... the photostability of disulfide-bonds must be ascribed a cyclic structural arrangement....

  1. The correlation theory of the chemical bond

    CERN Document Server

    Szalay, Szilárd; Szilvási, Tibor; Veis, Libor; Legeza, Örs


    The notion of chemical bond is a very useful concept in chemistry. It originated at the beginning of chemistry, it is expressive for the classically thinking mind, and the errors arising from the approximative nature of the concept can often be ignored. In the first half of the twentieth century, however, we learned that the proper description of the microworld is given by quantum mechanics. Quantum mechanics gives more accurate results for chemical systems than any preceding model, however, it is very inexpressive for the classically thinking mind. The quantum mechanical description of the chemical bond is given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localized orbitals. However, in the latter case, multiorbital correlations were treated only in terms of two-orbital correlations, although the structure of multiorbital correlations is far richer; and, in the case of bonds established by more than two electrons, multiorbital correlations represent...

  2. Cryostable lightweight frit bonded silicon mirror (United States)

    Anthony, F.; McCarter, D.; Tangedahl, M.; Content, D.

    The excellent polishability, low density and relatively high stiffness of silicon make it an attractive candidate for optical applications that require superior performance. Assembly of silicon details by means of glass frit bonding permits significant light weighting thus enhancing the benefit of silicon mirrors. To demonstrate the performance potential, a small lightweight glass frit bonded silicon mirror was fabricated and tested for cryoability. The test mirror was 12.5cm in diameter with a 60cm spherical radius and a maximum thickness, at the perimeter, of 2.5cm. A machined silicon core was used to stiffen the two face sheets of the silicon sandwich. These three elements were assembled, by glass frit bonding, to form the substrate that was polished. The experimental evaluation in a liquid nitrogen cryostat, demonstrated cryostability performance significantly better than required by the mirror specification. Key WordsCryostable, Lightweight, Silicon, Frit Bond, Spherical, Mirror

  3. Handbook of adhesive bonded structural repair

    CERN Document Server

    Wegman, Raymond F


    Provides repair methods for adhesive bonded and composite structures; identifies suitable materials and equipment for repairs; describes damage evaluation criteria and techniques, and methods of inspection before and after repair.

  4. Reliable aluminum contact formation by electrostatic bonding (United States)

    Kárpáti, T.; Pap, A. E.; Radnóczi, Gy; Beke, B.; Bársony, I.; Fürjes, P.


    The paper presents a detailed study of a reliable method developed for aluminum fusion wafer bonding assisted by the electrostatic force evolving during the anodic bonding process. The IC-compatible procedure described allows the parallel formation of electrical and mechanical contacts, facilitating a reliable packaging of electromechanical systems with backside electrical contacts. This fusion bonding method supports the fabrication of complex microelectromechanical systems (MEMS) and micro-opto-electromechanical systems (MOEMS) structures with enhanced temperature stability, which is crucial in mechanical sensor applications such as pressure or force sensors. Due to the applied electrical potential of  -1000 V the Al metal layers are compressed by electrostatic force, and at the bonding temperature of 450 °C intermetallic diffusion causes aluminum ions to migrate between metal layers.

  5. Anodic bonding of diamond to glass

    Energy Technology Data Exchange (ETDEWEB)

    Fuentes, R. [Materials and Technologies Corp., Poughkeepsie, NY (United States); Trolio, L.M. [Geo-Centers, Inc., Fort Washington, MD (United States); Butler, J.E. [Naval Research Lab., Washington, DC (United States)


    A method is described for anodically bonding smooth nanocrystalline diamond films to glass substrates to form extremely flat diamond membranes with the smoothest side available of patterning absorber structures to form masks for proximity focused x-ray lithography.

  6. Hydrogen bond dynamics in bulk alcohols

    NARCIS (Netherlands)

    Shinokita, Keisuke; Cunha, Ana V.; Jansen, Thomas L. C.; Pshenichnikov, Maxim S.


    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamics-quantum mechanical simulation have established many intriguing features of hydrogen

  7. A Variational Inequality from Pricing Convertible Bond

    Directory of Open Access Journals (Sweden)

    Yan Huiwen


    Full Text Available The model of pricing American-style convertible bond is formulated as a zero-sum Dynkin game, which can be transformed into a parabolic variational inequality (PVI. The fundamental variable in this model is the stock price of the firm which issued the bond, and the differential operator in PVI is linear. The optimal call and conversion strategies correspond to the free boundaries of PVI. Some properties of the free boundaries are studied in this paper. We show that the bondholder should convert the bond if and only if the price of the stock is equal to a fixed value, and the firm should call the bond back if and only if the price is equal to a strictly decreasing function of time. Moreover, we prove that the free boundaries are smooth and bounded. Eventually we give some numerical results.

  8. Polyimide weld bonding for titanium alloy joints (United States)

    Vaughan, R. W.; Kurland, R. M.


    Two weld bonding processes were developed for joining titanium alloy; one process utilizes a weld-through technique and the other a capillary-flow technique. The adhesive used for the weld-through process is similar to the P4/A5F system. A new polyimide laminating resin, BFBI/BMPM, was used in the capillary-flow process. Static property information was generated for weld-bonded joints over the temperature range of 219 K (-65 F) to 561 K (+550 F) and fatigue strength information was generated at room temperature. Significant improvement in fatigue strength was demonstrated for weld-bonded joints over spot-welded joints. A demonstration was made of the applicability of the weld-through weld-bonding process for fabricating stringer stiffened skin panels.

  9. Polyimide adhesives for weld-bonding titanium (United States)

    Vaughan, R. W.; Sheppard, C. H.; Baucom, R.


    Two weld bonding processes were developed for joining titanium alloy; one process utilizes a weld-through technique and the other a capillary-flow technique. The adhesive used for the weld-through process is similar to the P4/A5F system and a new adhesive system, CP/CFA, was used in the capillary-flow process. Static property information was generated for weld-bonded joints over the temperature range of 219K (-65 F) to 561K (550 F) and fatigue strength information was generated at room temperature. Significant improvement in fatigue strength was demonstrated for weld-bonded joints over spot-welded joints. A demonstration was made of the applicability of weld-bonding for fabricating stringer stiffened skin panels.

  10. Ultrasonic Characterization of Interfaces in Composite Bonds (United States)

    Wang, N.; Lobkis, O. I.; Rokhlin, S. I.; Cantrell, J. H.


    The inverse determination of imperfect interfaces from reflection spectra of normal and oblique incident ultrasonic waves in adhesive bonds of multidirectional composites is investigated. The oblique measurements are complicated by the highly dispersed nature of oblique wave spectra at frequencies above 3MHz. Different strategies for bond property reconstruction, including a modulation method, are discussed. The relation of measured interfacial spring density to the physico-chemical model of a composite interface described by polymer molecular bonds to emulate loss of molecular strength on an adhesive composite interface is discussed. This potentially relates the interfacial (adhesion) strength (number of bonds at the adhesive substrate interface) to the spring constant (stiffness) area density (flux), which is an ultrasonically measurable parameter.

  11. Electron Density Determination, Bonding and Properties of Tetragonal Ferromagnetic Intermetallics

    Energy Technology Data Exchange (ETDEWEB)

    Wiezorek, Jorg [Univ. of Pittsburgh, PA (United States)


    The project developed quantitative convergent-beam electron diffraction (QCBED) methods by energy-filtered transmission electron microscopy (EFTEM) and used them in combination with density functional theory (DFT) calculations to study the electron density distribution in metallic and intermetallic phases with different cubic and non-cubic crystal structures that comprise elements with d-electron shells. The experimental methods developed here focus on the bonding charge distribution as one of the quantum mechanical characteristics central for understanding of intrinsic properties and validation of DFT calculations. Multiple structure and temperature factors have been measured simultaneously from nano-scale volumes of high-quality crystal with sufficient accuracy and precision for comparison with electron density distribution calculations by DFT. The often anisotropic temperature factors for the different atoms and atom sites in chemically ordered phases can differ significantly from those known for relevant pure element crystals due to bonding effects. Thus they have been measured from the same crystal volumes from which the structure factors have been determined. The ferromagnetic ordered intermetallic phases FePd and FePt are selected as model systems for 3d-4d and 3d-5d electron interactions, while the intermetallic phases NiAl and TiAl are used to probe 3d-3p electron interactions. Additionally, pure transition metal elements with d-electrons have been studied. FCC metals exhibit well defined delocalized bonding charge in tetrahedral sites, while less directional, more distributed bonding charge attains in BCC metals. Agreement between DFT calculated and QCBED results degrades as d-electron levels fill in the elements, and for intermetallics as d-d interactions become prominent over p-d interactions. Utilizing the LDA+U approach enabled inclusion of onsite Coulomb-repulsion effects in DFT calculations, which can afford improved agreements with QCBED results

  12. In-Depth Characterization of Protein Disulfide Bonds by Online Liquid Chromatography-Electrochemistry-Mass Spectrometry (United States)

    Switzar, Linda; Nicolardi, Simone; Rutten, Julie W.; Oberstein, Saskia A. J. Lesnik; Aartsma-Rus, Annemieke; van der Burgt, Yuri E. M.


    Disulfide bonds are an important class of protein post-translational modifications, yet this structurally crucial modification type is commonly overlooked in mass spectrometry (MS)-based proteomics approaches. Recently, the benefits of online electrochemistry-assisted reduction of protein S-S bonds prior to MS analysis were exemplified by successful characterization of disulfide bonds in peptides and small proteins. In the current study, we have combined liquid chromatography (LC) with electrochemistry (EC) and mass analysis by Fourier transform ion cyclotron resonance (FTICR) MS in an online LC-EC-MS platform to characterize protein disulfide bonds in a bottom-up proteomics workflow. A key advantage of a LC-based strategy is the use of the retention time in identifying both intra- and interpeptide disulfide bonds. This is demonstrated by performing two sequential analyses of a certain protein digest, once without and once with electrochemical reduction. In this way, the "parent" disulfide-linked peptide detected in the first run has a retention time-based correlation with the EC-reduced peptides detected in the second run, thus simplifying disulfide bond mapping. Using this platform, both inter- and intra-disulfide-linked peptides were characterized in two different proteins, ß-lactoglobulin and ribonuclease B. In order to prevent disulfide reshuffling during the digestion process, proteins were digested at a relatively low pH, using (a combination of) the high specificity proteases trypsin and Glu-C. With this approach, disulfide bonds in ß-lactoglobulin and ribonuclease B were comprehensively identified and localized, showing that online LC-EC-MS is a useful tool for the characterization of protein disulfide bonds.

  13. 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


    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.


    Zhang, Zihou; Beitzel, Dylan; Mutluay, Mustafa; Tay, Franklin R.; Pashley, David H.; Arola, Dwayne


    Fatigue of resin-dentin adhesive bonds is critical to the longevity of resin composite restorations. Objectives The objectives were to characterize the fatigue and fatigue crack growth resistance of resin-dentin bonds achieved using two different commercial adhesives and to identify apparent “weak-links”. Methods Bonded interface specimens were prepared using Adper Single Bond Plus (SB) or Adper Scotchbond Multi-Purpose (SBMP) adhesives and 3M Z100 resin composite according to the manufacturers instructions. The stress-life fatigue behavior was evaluated using the twin bonded interface approach and the fatigue crack growth resistance was examined using bonded interface Compact Tension (CT) specimens. Fatigue properties of the interfaces were compared to those of the resin-adhesive, resin composite and coronal dentin. Results The fatigue strength of the SBMP interface was significantly greater than that achieved by SB (p≤0.01). Both bonded interfaces exhibited significantly lower fatigue strength than that of the Z100 and dentin. Regarding the fatigue crack growth resistance, the stress intensity threshold (ΔKth) of the SB interface was significantly greater (p≤0.01) than that of the SBMP, whereas the ΔKth of the interfaces was more than twice that of the parent adhesives. Significance Collagen fibril reinforcement of the resin adhesive is essential to the fatigue crack growth resistance of resin-dentin bonds. Resin tags that are not well hybridized into the surrounding intertubular dentin and/or poor collagen integrity are detrimental to the bonded interface durability. PMID:26169318

  15. Virtual multi-dimensional internal bonds model and its application in simulation of rock mass

    Institute of Scientific and Technical Information of China (English)

    ZHANG ZhenNan; GE XiuRun


    VMIB (virtual multi-dimensional internal bonds) is a multiscale mechanical model developed from the VIB (virtual internal bond) theory. In VIB theory, the solid material is considered to consist of random-distributed material particles in microscale. These particles are connected with normal bonds. The macro constitutive relation is derived from the cohesive law between particles. However, in VMIB, the micro particles are connected with both normal and shear bonds. The macro constitutive relation is derived in terms of bond stiffness coefficients. It has been theoretically certified that there exists a corresponding relationship between the two bond stiffness coefficients and the two macro material constants, i.e. the Young's modulus and Poisson ratio. This corresponding relationship suggests that it should be necessary and sufficient to simultaneously account for the normal and shear interactions between particles. Due to the fact that the fracture criterion is directly incorporated into the constitutive relation, both VIB and VMIB present many advantages in simulating fractures of materials. In the damage model of rock mass, a damage tensor is usually defined to describe the distribution of cracks. The damage value in one direction determines the relative stiffness of rock mass in this direction. In VMIB solid, the relative distribution density of micro bonds in one direction determines the relative macro stiffness of the material in this direction. The effects of the damage value and the relative distribution density of bonds are consistent. To simulate the failure behavior of rock mass with VMIB, the presented paper sets up a quantitative relationship between the damage tensor and the relative distribution density of bonds. Comparison of the theoretical and the experimental results shows that VMIB model can represent the effect of distributed cracks on rock mass with this relationship. The presented work provides a foundation for further simulating fracture

  16. Why Local Bonds Failed to Sell

    Institute of Scientific and Technical Information of China (English)


    The Central Government is allowing all provincial governments to issue local bonds to help finance the construction of public welfare facilities. But so far investors haven’t shown much interest in the bonds-the first of their kind to be issued in China. Ni Xiaolin, a senior commentator at Xinhua News Agency, discusses why in the following article she wrote for Beijing Review.

  17. Decomposing European bond and equity volatility

    DEFF Research Database (Denmark)

    Christiansen, Charlotte

    The paper investigates volatility spillover from US and aggregate European asset markets into European national asset markets. A main contribution is that bond and equity volatilities are analyzed simultaneously. A new model belonging to the "volatilityspillover" family is suggested: The conditio...... (stock) volatilities are mainly influenced by bond (stock) effects. Global, regional, and local volatility effects are all important. The introduction of the euro is associated with a structural break....

  18. Bond diluted Ising model in 2D

    Directory of Open Access Journals (Sweden)

    Bouamrane Rachid


    Full Text Available The bond diluted Ising model is studied by Monte Carlo method. The simulation is carried out on a two dimensional square lattice with missing bonds and free boundary conditions. The aim of this work is to investigate the thermodynamical properties of this model for different disorder degree parameter σ. The critical temperature is determined from the Binder cumulant and is shown to decreases as the disorder parameter σ increases linearly.

  19. Central bank purchases of government bonds


    Huber, Samuel; Kim, Jaehong


    We develop a microfounded model, where agents have the possibility to trade money for government bonds in an over-the-counter market. It allows us to address important open questions about the effects of central bank purchases of government bonds, these being: under what conditions these purchases can be welfare-improving, what incentive problems they mitigate, and how large these effects are. Our main finding is that this policy measure can be welfare-improving, by correcting a pecuniary ext...

  20. Cure Monitoring Techniques for Adhesive Bonding Techniques. (United States)


    Dissipation Factor 21 Derived From Audrey and Phasemeter Data for PH-73 Ad- hesive. Filled symbols represent positive values of tanq .; hollow symbols...bonded joint. Since the absorption of water is a slow diffusion controlled process, it was decided to test the idea by iomursing a siulated bondline in... water . A series of probed bonds (probe 1/4" x 2ŕ) were fabricated between aluminum adherends with a layer of FE? film adjacent to each adherend. This

  1. Biocompatible "click" wafer bonding for microfluidic devices


    Saharil, Farizah; Carlborg, Carl Fredrik; Haraldsson, Tommy; van der Wijngaart, Wouter


    We introduce a novel dry wafer bonding concept designed for permanent attachment of micromolded polymer structures to surface functionalized silicon substrates. The method, designed for simultaneous fabrication of many lab-on-chip devices, utilizes a chemically reactive polymer microfluidic structure, which rapidly bonds to a functionalized substrate via "click" chemistry reactions. The microfluidic structure consists of an off-stoichiometry thiol-ene (OSTE) polymer with a very high density o...

  2. Direct bonding applied to space maintenance. (United States)

    Swaine, T J; Wright, G Z


    Based on the conditions of this study, the following conclusions were reached: A success rate of 70 percent seems to justify further investigation into direct bonded space maintainers. A space maintainer directly bonded to the buccal surfaces seems to be efficient in maintaining single tooth spaces. Primary-to-primary appliances were more successful than the primary-to-permanent appliances, which suggests that incomplete first permanent molar eruption and a posterior location affect appliance durability.

  3. Low-distortion, high-strength bonding of thermoplastic microfluidic devices employing case-II diffusion-mediated permeant activation. (United States)

    Wallow, Thomas I; Morales, Alfredo M; Simmons, Blake A; Hunter, Marion C; Krafcik, Karen Lee; Domeier, Linda A; Sickafoose, Shane M; Patel, Kamlesh D; Gardea, Andy


    We demonstrate a new method for joining thermoplastic surfaces to produce microfluidic devices. The method takes advantage of the sharply defined permeation boundary of case-II diffusion to generate dimensionally controlled, activated bonding layers at the surfaces being joined. The technique is capable of producing bonds that exhibit cohesive failure, while preserving the fidelity of fine features in the bonding interface. This approach is uniquely suited to production of layered microfluidic structures, as it allows the bond-forming interface between plastic parts to be precisely manipulated at micrometre length scales. Distortions in microfluidic device channels are limited to the size scale of the permeant-swollen layer; 6 microm deep channels are routinely produced with no detectable cross-sectional distortions. Conventional thermal diffusion bonding of identical parts yields less strongly bonded microfluidic structures with increasingly severe dimensional compressions as bonding temperatures approach the thermoplastic glass-transition temperature: a preliminary rheological analysis is consistent with the observed compressions. The bond-enhancing procedure is easily integrated in standard process flows, uses inexpensive reagents, and requires no specialized equipment.

  4. A valence bond study of three-center four-electron pi bonding: electronegativity vs electroneutrality. (United States)

    DeBlase, Andrew; Licata, Megan; Galbraith, John Morrison


    Three-center four-electron (3c4e) pi bonding systems analogous to that of the ozone molecule have been studied using modern valence bond theory. Molecules studied herein consist of combinations of first row atoms C, N, and O with the addition of H atoms where appropriate in order to preserve the 3c4e pi system. Breathing orbital valence bond (BOVB) calculations were preformed at the B3LYP/6-31G**-optimized geometries in order to determine structural weights, pi charge distributions, resonance energies, and pi bond energies. It is found that the most weighted VB structure depends on atomic electronegativity and charge distribution, with electronegativity as the dominant factor. By nature, these systems are delocalized, and therefore, resonance energy is the main contributor to pi bond energies. Molecules with a single dominant VB structure have low resonance energies and therefore low pi bond energies.

  5. Metal-Free Oxidative C-C Bond Formation through C-H Bond Functionalization. (United States)

    Narayan, Rishikesh; Matcha, Kiran; Antonchick, Andrey P


    The formation of C-C bonds embodies the core of organic chemistry because of its fundamental application in generation of molecular diversity and complexity. C-C bond-forming reactions are well-known challenges. To achieve this goal through direct functionalization of C-H bonds in both of the coupling partners represents the state-of-the-art in organic synthesis. Oxidative C-C bond formation obviates the need for prefunctionalization of both substrates. This Minireview is dedicated to the field of C-C bond-forming reactions through direct C-H bond functionalization under completely metal-free oxidative conditions. Selected important developments in this area have been summarized with representative examples and discussions on their reaction mechanisms. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Accounting for the differences in the structures and relative energies of the highly homoatomic np pi-np pi (n > or = 3)-bonded S2I4 2+, the Se-I pi-bonded Se2I4 2+, and their higher-energy isomers by AIM, MO, NBO, and VB methodologies. (United States)

    Brownridge, Scott; Crawford, Margaret-Jane; Du, Hongbin; Harcourt, Richard D; Knapp, Carsten; Laitinen, Risto S; Passmore, Jack; Rautiainen, J Mikko; Suontamo, Reijo J; Valkonen, Jussi


    The bonding in the highly homoatomic np pi-np pi (n > or = 3)-bonded S2I42+ (three sigma + two pi bonds), the Se-I pi-bonded Se2I42+ (four sigma + one pi bonds), and their higher-energy isomers have been studied using modern DFT and ab initio calculations and theoretical analysis methods: atoms in molecules (AIM), molecular orbital (MO), natural bond orbital (NBO), and valence bond (VB) analyses, giving their relative energies, theoretical bond orders, and atomic charges. The aim of this work was to seek theory-based answers to four main questions: (1) Are the previously proposed simple pi*-pi* bonding models valid for S2I42+ and Se2I42+? (2) What accounts for the difference in the structures of S2I42+ and Se2I42+? (3) Why are the classically bonded isolobal P2I4 and As2I4 structures not adopted? (4) Is the high experimentally observed S-S bond order supported by theoretical bond orders, and how does it relate to high bond orders between other heavier main group elements? The AIM analysis confirmed the high bond orders and established that the weak bonds observed in S2I42+ and Se2I42+ are real and the bonding in these cations is covalent in nature. The full MO analysis confirmed that S2I42+ contains three sigma and two pi bonds, that the positive charge is essentially equally distributed over all atoms, that the bonding between S2 and two I2+ units in S2I42+ is best described by two mutually perpendicular 4c2e pi*-pi* bonds, and that in Se2I42+, two SeI2+ moieties are joined by a 6c2e pi*-pi* bond, both in agreement with previously suggested models. The VB treatment provided a complementary approach to MO analysis and provided insight how the formation of the weak bonds affects the other bonds. The NBO analysis and the calculated AIM charges showed that the minimization of the electrostatic repulsion between EI2+ units (E = S, Se) and the delocalization of the positive charge are the main factors that explain why the nonclassical structures are favored for S2I42

  7. Improving Erosion Resistance of Plasma-Sprayed Ceramic Coatings by Elevating the Deposition Temperature Based on the Critical Bonding Temperature (United States)

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


    Interlamellar bonding within plasma-sprayed coatings is one of the most important factors dominating the properties and performance of coatings. The interface bonding between lamellae significantly influences the erosion behavior of plasma-sprayed ceramic coatings. In this study, TiO2 and Al2O3 coatings with different microstructures were deposited at different deposition temperatures based on the critical bonding temperature concept. The erosion behavior of ceramic coatings was investigated. It was revealed that the coatings prepared at room temperature exhibit a typical lamellar structure with numerous unbonded interfaces, whereas the coatings deposited at the temperature above the critical bonding temperature present a dense structure with well-bonded interfaces. The erosion rate decreases sharply with the improvement of interlamellar bonding when the deposition temperature increases to the critical bonding temperature. In addition, the erosion mechanisms of ceramic coatings were examined. The unbonded interfaces in the conventional coatings act as pre-cracks accelerating the erosion of coatings. Thus, controlling interlamellar bonding formation based on the critical bonding temperature is an effective approach to improve the erosion resistance of plasma-sprayed ceramic coatings.

  8. On the Correlation between the Blue Shift of Hydrogen Bonding and the Proton Donor-Proton Acceptor Distance

    Institute of Scientific and Technical Information of China (English)

    WANG,Jin-Ti(王金姼); FENG,Yong(封勇); LIU,Lei(刘磊); LI,Xiao-Song(李晓松); GUO,Qing-Xiang(郭庆祥)


    It is demonstrated that in all types of hydrogen bonds (X-H…Y) there is a balance between the long-range attractive orbital interactions and short-range Pauli/nucleus repulsions. When the proton acceptor approaches the proton donor from distance, the hydrogen bonding energy becomes more negative at relatively large distance, goes through a minimum, and then starts to become less negative when the short-range repulsive forces come into effect.Meanwhile, the X-H bond length increases at relatively large distances, goes through a maximum and starts to shorten when the short-range repulsive forces come into effect. Whether the hydrogen bond is red or blue shifted is dictated by the energy minimum position. If at the energy minimum position the X-H bond length is shorter than that for the free monomer, the hydrogen bond is blue shifted and vice versa. Further studies demonstrate that the recent report about the correlation of C-H bond lengths with proton donor-acceptor distance in F3C-H…OH2 and F3C-H…Cl- is not fully correct because the authors conducted an inappropriate comparison. Furthermore, it is shown for the first time that the Pauli/nucleus repulsion theory is applicable to the blue-shifted hydrogen bonds in the X-H…π complexes and the blue-shifted lithium bonds in the X-Li…Y complexes.

  9. Halogen-bonding-triggered supramolecular gel formation. (United States)

    Meazza, Lorenzo; Foster, Jonathan A; Fucke, Katharina; Metrangolo, Pierangelo; Resnati, Giuseppe; Steed, Jonathan W


    Supramolecular gels are topical soft materials involving the reversible formation of fibrous aggregates using non-covalent interactions. There is significant interest in controlling the properties of such materials by the formation of multicomponent systems, which exhibit non-additive properties emerging from interaction of the components. The use of hydrogen bonding to assemble supramolecular gels in organic solvents is well established. In contrast, the use of halogen bonding to trigger supramolecular gel formation in a two-component gel ('co-gel') is essentially unexplored, and forms the basis for this study. Here, we show that halogen bonding between a pyridyl substituent in a bis(pyridyl urea) and 1,4-diiodotetrafluorobenzene brings about gelation, even in polar media such as aqueous methanol and aqueous dimethylsulfoxide. This demonstrates that halogen bonding is sufficiently strong to interfere with competing gel-inhibitory interactions and create a 'tipping point' in gel assembly. Using this concept, we have prepared a halogen bond donor bis(urea) gelator that forms co-gels with halogen bond acceptors.

  10. Failure of dissimilar material bonded joints (United States)

    Konstantakopoulou, M.; Deligianni, A.; Kotsikos, G.


    Joining of materials in structural design has always been a challenge for engineers. Bolting and riveting has been used for many years, until the emergence of fusion welding which revolutionised construction in areas such as shipbuilding, automotive, infrastructure and consumer goods. Extensive research in the past 50 years has resulted in better understanding of the process and minimised the occurrence of failures associated with fusion welding such as, residual stress cracking, stress corrosion and corrosion fatigue cracking, localised reduction in mechanical properties due to microstructural changes (heat affected zone) etc. Bonding has been a technique that has been proposed as an alternative because it eliminates several of the problems associated with fusion welding. But, despite some applications it has not seen wide use. There is however a renewed interest in adhesively bonded joints, as designers look for ever more efficient structures which inevitably leads to the use and consequently joining of combinations of lightweight materials, often with fundamentally different mechanical and physical properties. This chapter provides a review of adhesively bonded joints and reports on improvements to bonded joint strength through the introduction of carbon nanotubes at the bond interface. Results from various workers in the field are reported as well as the findings of the authors in this area of research. It is obvious that there are several challenges that need to be addressed to further enhance the strength of bonded joints and worldwide research is currently underway to address those shortcomings and build confidence in the implementation of these new techniques.

  11. Molecular model with quantum mechanical bonding information. (United States)

    Bohórquez, Hugo J; Boyd, Russell J; Matta, Chérif F


    The molecular structure can be defined quantum mechanically thanks to the theory of atoms in molecules. Here, we report a new molecular model that reflects quantum mechanical properties of the chemical bonds. This graphical representation of molecules is based on the topology of the electron density at the critical points. The eigenvalues of the Hessian are used for depicting the critical points three-dimensionally. The bond path linking two atoms has a thickness that is proportional to the electron density at the bond critical point. The nuclei are represented according to the experimentally determined atomic radii. The resulting molecular structures are similar to the traditional ball and stick ones, with the difference that in this model each object included in the plot provides topological information about the atoms and bonding interactions. As a result, the character and intensity of any given interatomic interaction can be identified by visual inspection, including the noncovalent ones. Because similar bonding interactions have similar plots, this tool permits the visualization of chemical bond transferability, revealing the presence of functional groups in large molecules.

  12. Dilemmas in zirconia bonding: A review

    Directory of Open Access Journals (Sweden)

    Obradović-Đuričić Kosovka


    Full Text Available This article presents a literature review on the resin bond to zirconia ceramic. Modern esthetic dentistry has highly recognized zirconia, among other ceramic materials. Biocompatibility of zirconia, chemical and dimensional stability, excellent mechanical properties, all together could guarantee optimal therapeutical results in complex prosthodontic reconstruction. On the other hand, low thermal degradation, aging of zirconia as well as problematic bonding of zirconia framework to dental luting cements and tooth structures, opened the room for discussion concerning their clinical durability. The well known methods of mechanical and chemical bonding used on glass-ceramics are not applicable for use with zirconia. Therefore, under critical clinical situations, selection of the bonding mechanism should be focused on two important points: high initial bond strength value and long term bond strength between zirconia-resin interface. Also, this paper emphases the use of phosphate monomer luting cements on freshly air-abraded zirconia as the simplest and most effective way for zirconia cementation procedure today.

  13. Clinical effectiveness of contemporary dentin bonding agents (United States)

    Krithikadatta, Jogikalmat


    Aim: The purpose of this paper is to review the literature on the clinical effectiveness of contemporary resin-based dentin bonding agents primarily focussing on the longevity of restoration. Materials and Methods: The literature published from June 2004 up to September 2010 was reviewed for clinical trials that tested the effectiveness of dentin bonding agents in the longevity of noncarious class V restoration. Results of each study reported using the USPHS criteria for clinical assessment of restoration were included and tabulated. The American Dental Association guidelines for dentin and enamel adhesives were used as a reference to compare the performance of individual bonding agents. Kruskal–Wallis followed by Mann–Whitney U was done to compare the mean Alfa score percentage for the three categories of bonding systems [etch-and-rinse (ER), self-etch primer (SEP), and self-etch-adhesive (SEA)]. Results: A comparison of the mean Alfa score percentages revealed no difference between the ER, SEP, and SEA categories of bonding systems except for marginal adaptation where ER was found to be superior to SEA. Conclusion: The clinical effectiveness of resin-based bonding agents is comparable among the three categories. PMID:21217944

  14. 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


    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.

  15. Optimisation of the shear stress transfer in structural bonded assemblies using a curved bonded joint geometry


    Chataigner, Sylvain; CARON, Jean François


    Structural adhesive bonding is coming into increasing use in civil engineering either for strengthening operations involving the adhesive bonding of external reinforcements or to replace traditional assembly techniques in new structures. However adhesive bonding induces stress concentrations at the edges of the joint, which have been studied by a large number of researchers in order to reduce these phenomena and increase the capacity and service life of the assembly. These studies are all, th...

  16. Car-Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds. (United States)

    Brela, Mateusz Z; Wójcik, Marek J; Boczar, Marek; Witek, Łukasz; Yasuda, Mitsuru; Ozaki, Yukihiro


    We studied proton dynamics of a hydrogen bonds of the crystalline l-ascorbic acid. Our approach was based on the Car-Parrinello molecular dynamics. The focal point of our study was simulation of the infrared spectra of l-ascorbic acid associated with the O-H stretching modes that are very sensitive to the strength of hydrogen bonding. In the l-ascorbic acid there are four kinds of hydrogen bonds. We calculated their spectra by using anharmonic approximation and the time course of the dipole moment function as obtained from the Car-Parrinello simulation. The quantization of the nuclear motion of the protons was made to perform detailed analysis of strength and properties of hydrogen bonds. We presented double minimum proton potentials with small value of barriers for medium-strong hydrogen bonds. We have also shown the difference character of medium-strong hydrogen bonds compared to weaker hydrogen bonds in the l-ascorbic acid.

  17. Numerical simulation on influence of bonding temperature in transient liquid phase bonding (United States)

    Hynes, N. Rajesh Jesudoss; Raja, M. Karthick


    In this article, numerical simulation of transient liquid phase bonding of ceramic/metal joint has been carried out by using Finite Element Analysis (FEA) software. To increase the wettability, aluminium sheet was used as an interlayer. Hence, numerical simulation of TLP bonding process is done by varying the bonding temperature. Transient thermal analysis had been carried out for each cases and temperature distribution was predicted by the developed numerical model. From the simulation studies, it is found that the decrease in bonding temperature enhances favourable temperature distribution and eventually improves the joint efficiency of graphite/copper joints.

  18. Microtensile Bond Strength of Single Bond and Adper Prompt-L-Pop Adhesives to Dentin

    Directory of Open Access Journals (Sweden)

    P. Alizadeh Oskoee


    Full Text Available Objective: The aim of this study was to evaluate the microtensile bond strength to sound and caries-affected dentin using Single Bond and Adper Prompt-L-Pop adhesives.Materials and Methods: Sixteen extracted human molars with carious lesions extended halfway through dentin were ground to expose the caries affected and the surrounding normal dentin. The samples were divided into two groups of eight samples each, including Single Bond (two-step etch and rinse and Adper Prompt-L-Pop (one step self-etch. Z-100 (3M was used for composite build-ups. The teeth were then sectioned and prepared for micro tensile bond strength test, at cross head speed of 1.5 mm/min. Data were ana-lyzed by 1- and 2-way ANOVA.Results: Bond strengths of Single Bond and Adper Prompt-L-Pop adhesives to sound den-tin were significantly higher than to the caries-affected one (P<0.001, besides, bond strength of Single Bond to dentin was generally found to be higher than Adper Prompt-L-Pop adhesive (P<0.001.The interaction effect was not significant (P=0.116Conclusion: Bond strength to caries-affected dentin was compromised when one and two step adhesives were used.

  19. Bonding to a porcelain surface: Factors affecting the shear bond strength

    Directory of Open Access Journals (Sweden)

    Shishir Singh


    Full Text Available Objectives: Bonding to porcelain veneers, crowns or restorations is a major challenge for an orthodontist. A study was undertaken wherein, the shear bond strengths of metal and ceramic brackets on porcelain were compared and the effects of debonding on the debonded surfaces were evaluated. Materials and Methods: A total of 50 acrylic duplicate samples were fabricated from a therapeutically extracted maxillary first premolar, duly prepared for metal crown with porcelain facing. The samples were divided into two equal groups for bonding of metal and ceramic brackets. The shear bond strength of the samples was measured with a universal testing machine. Results: The metal brackets showed shear bond strengths with a mean of 12.21 ± 1.4 MPa, whereas the ceramic brackets displayed shear bond strengths with a mean of 17.45 ± 2.36 MPa. Visual and scanning electron microscope examination revealed multiple failure patterns with more of porcelain fractures in the ceramic brackets group. Conclusion: Bonding of metal and ceramic brackets to porcelain can be achieved with bond strengths comparable to that when bonded to enamel surface. Porcelain fractures are more commonly associated with debonding of ceramic brackets.

  20. The Influence of Carbon Nanotube and Roll Bonding Parameters on the Bond Strength of Al Sheets (United States)

    Samadzadeh, Mahmoud; Toroghinejad, Mohammad Reza


    This study investigates the bond strength of aluminum sheets subjected to the roll bonding process in the presence of multiwall carbon nanotubes (MWCNTs). The effects of MWCNTs dispersion, thickness reduction, weight fraction of MWCNTs at the interface, and rolling temperature on the bond strength of the commercial pure aluminum sheets are studied. The peeling test is used to evaluate the bond strength of aluminum sheets. Optical microscopy and scanning electron microscopy are also used to evaluate the surface conditions of the peeled surfaces. Results indicate that, compared to the spread method, using the solution dispersion method to disperse MWCNTs reduces aluminum sheet's bond strength. Also, the presence of MWCNTs reduces the sheet's bond strength compared to aluminum sheets at a constant thickness reduction. However, bond strength is increased with higher thickness reductions in the presence or absence of MWCNTs. It is also shown that increasing the entry temperature improves bond strength, but that bond strength enhancement is lower in aluminum-MWCNTs sheets than in aluminum-aluminum sheets.