Pseudopotentials for quantum-Monte-Carlo-calculations; Pseudopotentiale fuer Quanten-Monte-Carlo-Rechnungen

Energy Technology Data Exchange (ETDEWEB)

Burkatzki, Mark Thomas

2008-07-01

The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)

Relativity and pseudopotentials in the Hartree-Fock-Slater method

International Nuclear Information System (INIS)

Snijders, J.G.

1979-01-01

The methodological problems involved in electronic structure determinations of compounds containing heavy elements by the Hartree-Fock-Slater scheme are investigated. It is shown that the effect of the inner electrons can be simulated by a so called pseudopotential, so that only the valence electrons have to be treated explicitly which constitutes a considerable reduction of computation time. It is further shown that a pseudopotential calculation is able to achieve an accuracy that is comparable to the results of a calculation including the core. (Auth.)

The PSEUDODOJO: Training and grading a 85 element optimized norm-conserving pseudopotential table

Science.gov (United States)

van Setten, M. J.; Giantomassi, M.; Bousquet, E.; Verstraete, M. J.; Hamann, D. R.; Gonze, X.; Rignanese, G.-M.

2018-05-01

First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging Coulomb potential near the nucleus is replaced by a smoother expression. The norm-conserving pseudopotential was the first successful method to apply these approximations in a fully ab initio way. Later on, more efficient and more exact approaches were developed based on the ultrasoft and the projector augmented wave formalisms. These formalisms are however more complex and developing new features in these frameworks is usually more difficult than in the norm-conserving framework. Most of the existing tables of norm-conserving pseudopotentials, generated long ago, do not include the latest developments, are not systematically tested or are not designed primarily for high precision. In this paper, we present our PSEUDODOJO framework for developing and testing full tables of pseudopotentials, and demonstrate it with a new table generated with the ONCVPSP approach. The PSEUDODOJO is an open source project, building on the ABIPY package, for developing and systematically testing pseudopotentials. At present it contains 7 different batteries of tests executed with ABINIT, which are performed as a function of the energy cutoff. The results of these tests are then used to provide hints for the energy cutoff for actual production calculations. Our final set contains 141 pseudopotentials split into a standard and a stringent accuracy table. In total around 70,000 calculations were performed to test the pseudopotentials. The process of developing the final table led to new insights into the effects of both the core-valence partitioning and the non-linear core corrections on the stability, convergence, and transferability of norm-conserving pseudopotentials. The PSEUDODOJO hence provides a set of pseudopotentials and general purpose tools

Pseudopotential transformation of correlated-pair equations

International Nuclear Information System (INIS)

Szasz, L.; Brown, L.

1975-01-01

A pseudopotential transformation for correlated-pair equations is derived that yields solutions that are pseudowavefunctions, i.e., they do not have to be orthogonal to the core functions. The approximate solutions for the transformation will be much simpler to compute, but they do not involve a loss of accuracy

Calculations of electronic structure of UF6 molecule and crystal UO2 with relativistic pseudopotential

International Nuclear Information System (INIS)

Ehvarestov, R.A.; Panin, A.I.; Bandura, A.V.

2008-01-01

Account of relativistic effects on the properties of uranium hexafluoride is testified. Detailed comparison of single electron energies spectrum revealed in nonrelativistic (by Hartree-Fock method), relativistic (by Dirac-Fock method), and scalar-relativistic (using relativistic potential of atomic uranium frame) has been conducted. Optimization procedures of atomic basis in LCAO calculations of molecules and crystals permissive taking into account distortion of atomic orbitals when chemical bonding are discussed, and optimization effect of atomic basis on the results of scalar-relativistic calculations of UF 6 molecule properties is analyzed. Calculations of electronic structure and properties of UO 2 crystal having relativistic and nonrelativistic pseudopotentials have been realized [ru

First-principle optimal local pseudopotentials construction via optimized effective potential method

International Nuclear Information System (INIS)

Mi, Wenhui; Zhang, Shoutao; Wang, Yanchao; Ma, Yanming; Miao, Maosheng

2016-01-01

The local pseudopotential (LPP) is an important component of orbital-free density functional theory, a promising large-scale simulation method that can maintain information on a material’s electron state. The LPP is usually extracted from solid-state density functional theory calculations, thereby it is difficult to assess its transferability to cases involving very different chemical environments. Here, we reveal a fundamental relation between the first-principles norm-conserving pseudopotential (NCPP) and the LPP. On the basis of this relationship, we demonstrate that the LPP can be constructed optimally from the NCPP for a large number of elements using the optimized effective potential method. Specially, our method provides a unified scheme for constructing and assessing the LPP within the framework of first-principles pseudopotentials. Our practice reveals that the existence of a valid LPP with high transferability may strongly depend on the element.

Empirical pseudo-potential studies on electronic structure

Indian Academy of Sciences (India)

Theoretical investigations of electronic structure of quantum dots is of current interest in nanophase materials. Empirical theories such as effective mass approximation, tight binding methods and empirical pseudo-potential method are capable of explaining the experimentally observed optical properties. We employ the ...

The PSML format and library for norm-conserving pseudopotential data curation and interoperability

Science.gov (United States)

García, Alberto; Verstraete, Matthieu J.; Pouillon, Yann; Junquera, Javier

2018-06-01

Norm-conserving pseudopotentials are used by a significant number of electronic-structure packages, but the practical differences among codes in the handling of the associated data hinder their interoperability and make it difficult to compare their results. At the same time, existing formats lack provenance data, which makes it difficult to track and document computational workflows. To address these problems, we first propose a file format (PSML) that maps the basic concepts of the norm-conserving pseudopotential domain in a flexible form and supports the inclusion of provenance information and other important metadata. Second, we provide a software library (libPSML) that can be used by electronic structure codes to transparently extract the information in the file and adapt it to their own data structures, or to create converters for other formats. Support for the new file format has been already implemented in several pseudopotential generator programs (including ATOM and ONCVPSP), and the library has been linked with SIESTA and ABINIT, allowing them to work with the same pseudopotential operator (with the same local part and fully non-local projectors) thus easing the comparison of their results for the structural and electronic properties, as shown for several example systems. This methodology can be easily transferred to any other package that uses norm-conserving pseudopotentials, and offers a proof-of-concept for a general approach to interoperability.

Ab initio pseudopotential studies of cubic BC2N under high pressure

International Nuclear Information System (INIS)

Pan Zicheng; Sun Hong; Chen Changfeng

2005-01-01

We present the results of a systematic study of the structural, electronic, and vibrational properties of various cubic BC 2 N phases under high pressure. Ab initio pseudopotential total-energy and phonon calculations have been carried out to examine the changes in the structural parameters, bonding behaviours, band structures, and dynamic instabilities caused by phonon softening in these phases. We find that an experimentally synthesized high-density phase of cubic BC 2 N exhibits outstanding stability in the structural and electronic properties up to very high pressures. On the other hand, another experimentally identified phase with lower density and lower symmetry undergoes a dramatic structural transformation with a volume and bond-length collapse and a concomitant semi-metal to semiconductor transition. A third phase is predicted to be favourable over the above-mentioned lower-density phase by the enthalpy calculations. However, the dynamic phonon calculations reveal that it develops imaginary phonon modes and, therefore, is unstable in the experimental pressure range. The calculations indicate that its synthesis may be achieved at reduced pressures. These results provide a comprehensive understanding for the high-pressure behaviour of the cubic BC 2 N phases and reveal their interesting properties that can be verified by experiments

Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids.

Science.gov (United States)

Del Rio, Beatriz G; Dieterich, Johannes M; Carter, Emily A

2017-08-08

The accuracy of local pseudopotentials (LPSs) is one of two major determinants of the fidelity of orbital-free density functional theory (OFDFT) simulations. We present a global optimization strategy for LPSs that enables OFDFT to reproduce solid and liquid properties obtained from Kohn-Sham DFT. Our optimization strategy can fit arbitrary properties from both solid and liquid phases, so the resulting globally optimized local pseudopotentials (goLPSs) can be used in solid and/or liquid-phase simulations depending on the fitting process. We show three test cases proving that we can (1) improve solid properties compared to our previous bulk-derived local pseudopotential generation scheme; (2) refine predicted liquid and solid properties by adding force matching data; and (3) generate a from-scratch, accurate goLPS from the local channel of a non-local pseudopotential. The proposed scheme therefore serves as a full and improved LPS construction protocol.

The study of structural phase transitions and static properties using transition metal model pseudopotential (TMMP) for Ca and Sr

Energy Technology Data Exchange (ETDEWEB)

Rakhecha, Shalu, E-mail: shalurakhecha@yahoo.com; Vyas, P. R.; Gohel, V. B. [Department of Physics, School of Sciences, Gujarat University, Ahmedabad - 380009, Gujarat (India); Bhatt, N. K. [Department of Physics, Sardar Patel University, Vallabh Vidyanagar - 388120, Gujarat (India)

2016-05-06

In the present communication, we have computed static and dynamic properties (binding energy-E, bulk modulus-B and second moment- <ω{sup 2}>) as well as first order pressure induced phase transition (FCC-BCC) using local form of pseudopotential for Calcium and Strontium. The form of pseudopotential used for the computation is directly extracted from Generalized Pseudopotential Theory (GPT) which contains three parameters (r{sub c}, r{sub d} and β). We have suggested a simple method using which pseudopotential is determined by single parameter (β). Our computed results for binding energy and bulk modulii are in excellent agreement with experimental findings and are better than other theoretical results. The present study confirms that s-d hybridization is accounted properly in the presently used pseudopotential and can be extended for the study of lattice mechanical properties of these metals.

Bond charge approximation for valence electron density in elemental semiconductors

International Nuclear Information System (INIS)

Bashenov, V.K.; Gorbachov, V.E.; Marvakov, D.I.

1985-07-01

The spatial valence electron distribution in silicon and diamond is calculated in adiabatic bond charge approximation at zero temperature when bond charges have the Gaussian shape and their tensor character is taken into account. An agreement between theory and experiment has been achieved. For this purpose Xia's ionic pseudopotentials and Schulze-Unger's dielectric function are used. By two additional parameters Asub(B) and Zsub(B)sup(') we describe the spatial extent of the bond charge and local-field corrections, respectively. The parameter Zsub(B)sup(') accounts for the ratio between the Coulomb and exchange correlation interactions of the valence electrons and its silicon and diamond values have different signs. (author)

Analytic representation for first-principles pseudopotentials

International Nuclear Information System (INIS)

Lam, P.K.; Cohen, M.L.; Zunger, A.

1980-01-01

The first-principles pseudopotentials developed by Zunger and Cohen are fit with a simple analytic form chosen to model the main physical properties of the potentials. The fitting parameters for the first three rows of the Periodic Table are presented, and the quality of the fit is discussed. The parameters reflect chemical trends of the elements. We find that a minimum of three parameters is required to reproduce the regularities of the Periodic Table. Application of these analytic potentials is also discussed

Full Development Of Pseudopotentials That Work For All Elements ...

African Journals Online (AJOL)

(1982) as well as the prescription of Pattnaik et al.(1979) which eliminated the numerical instability problems. The liquid metal resistivity is evaluated using Simpson's rule. Keywords: Pseudopotential, liquid metal resistivity, matrix element, linear coefficients, inverse orthogonality transformation. Nigerian Journal of Physics ...

Test of parameter-free local pseudopotential for the study of dynamical elastic constants - Cu as a prototype

Science.gov (United States)

Bhatia, K. G.; Vyas, S. M.; Patel, A. B.; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.

2018-05-01

Using parameter-free (first principles local) pseudopotential, in the present communication we have calculated dynamical elastic constants (C11, C12 and C44), bulk modulus (B), shear modulus (µp), Young's modulus (Y) and Poisson's ratio (σ) in long wavelength limit. Our computed results are well agreed for C44 and B with experiment and with other theoretical results obtained within framework of second order perturbation pseudopotential theory. From the present study we conclude that pseudopotential used contain s-p hybridization and no extra term is required to account core-core repulsion.

Pseudopotentials for calculating the bulk and surface properties of solids

International Nuclear Information System (INIS)

Cohen, M.L.

1983-01-01

A survey is presented describing research in condensed matter physics using pseudopotentials to calculate electronic, structural, and vibrational properties of solids. Semiconductors are emphasized, and both bulk and surface calculations are discussed. (author) [pt

Electronic structure prediction via data-mining the empirical pseudopotential method

Energy Technology Data Exchange (ETDEWEB)

Zenasni, H; Aourag, H [LEPM, URMER, Departement of Physics, University Abou Bakr Belkaid, Tlemcen 13000 (Algeria); Broderick, S R; Rajan, K [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011-2230 (United States)

2010-01-15

We introduce a new approach for accelerating the calculation of the electronic structure of new materials by utilizing the empirical pseudopotential method combined with data mining tools. Combining data mining with the empirical pseudopotential method allows us to convert an empirical approach to a predictive approach. Here we consider tetrahedrally bounded III-V Bi semiconductors, and through the prediction of form factors based on basic elemental properties we can model the band structure and charge density for these semi-conductors, for which limited results exist. This work represents a unique approach to modeling the electronic structure of a material which may be used to identify new promising semi-conductors and is one of the few efforts utilizing data mining at an electronic level. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

Effect of the forcing term in the pseudopotential lattice Boltzmann modeling of thermal flows.

Science.gov (United States)

Li, Qing; Luo, K H

2014-05-01

The pseudopotential lattice Boltzmann (LB) model is a popular model in the LB community for simulating multiphase flows. Recently, several thermal LB models, which are based on the pseudopotential LB model and constructed within the framework of the double-distribution-function LB method, were proposed to simulate thermal multiphase flows [G. Házi and A. Márkus, Phys. Rev. E 77, 026305 (2008); L. Biferale, P. Perlekar, M. Sbragaglia, and F. Toschi, Phys. Rev. Lett. 108, 104502 (2012); S. Gong and P. Cheng, Int. J. Heat Mass Transfer 55, 4923 (2012); M. R. Kamali et al., Phys. Rev. E 88, 033302 (2013)]. The objective of the present paper is to show that the effect of the forcing term on the temperature equation must be eliminated in the pseudopotential LB modeling of thermal flows. First, the effect of the forcing term on the temperature equation is shown via the Chapman-Enskog analysis. For comparison, alternative treatments that are free from the forcing-term effect are provided. Subsequently, numerical investigations are performed for two benchmark tests. The numerical results clearly show that the existence of the forcing-term effect will lead to significant numerical errors in the pseudopotential LB modeling of thermal flows.

Actinides and lanthanides under pressure: the pseudopotential approach; Actinides et terres rares sous pression: approche pseudopotentiel

Energy Technology Data Exchange (ETDEWEB)

Richard, N

2002-07-01

In the Density Functional Theory Framework, the pseudopotential formalism offers a broader scope of study than other theoretical methods such as global relaxation of the parameters of the cell or ab initio molecular dynamics simulations. This method has been widely used to study light elements or transition metals but never to study f elements. We have generated two non local norm conserving Trouillier-Martins pseudopotentials (one in LDA and one in GGA) for the cerium. To check the validity of the pseudopotentials, we have calculated the equilibrium volume and the incompressibility modulus and compared our results to previous all-electron calculations. If the GGA and non linear core corrections are used, the equation of state is in a good agreement with the experimental equation of state. A static study of the previously proposed high pressure phases give a transitions fcc-a''(I)-bct. Using the pseudopotentials we have generated, an ab initio molecular dynamics simulation at constant pressure, in the region between 5 and 12 GPa where the stable phase of cerium is not well defined, lead us to predict that a centred monoclinic structure, as the a''(I) phase previously observed in some experiments, is the most stable phase. We have also generated pseudopotentials for the light actinides (Th, Pa, U and Np). We have study their phase transitions under pressure at zero temperature. We compared our results with all electron results. The structure parameters have always been relaxed in this study. And for the first time in pseudopotential calculation, the spin-orbit coupling has been taken into account. The curves describing the variation of the volume or the incompressibility modulus depending on the elements and the phase transitions are always in agreement with the one found in the all electron calculations. (author)

Fully local orbital-free calculation of electronic structure using pseudopotentials

NARCIS (Netherlands)

Pino, R.; Markvoort, Albert. J.; Santen, van R.A.; Hilbers, P.A.J.

2003-01-01

An exactly solvable orbital-free technique is applied to the calculation of the electronic structure of polyatomic systems. The Thomas–Fermi kinetic energy, local exchange, local electrostatic energy functionals, and pseudopotentials are used. Given the potential, the cost of the calculation of the

Pseudo-potential method for taking into account the Pauli principle in cluster systems

International Nuclear Information System (INIS)

Krasnopol'skii, V.M.; Kukulin, V.I.

1975-01-01

In order to take account of the Pauli principle in cluster systems (such as 3α, α + α + n) a convenient method of renormalization of the cluster-cluster deep attractive potentials with forbidden states is suggested. The renormalization consists of adding projectors upon the occupied states with an infinite coupling constant to the initial deep potential which means that we pass to pseudo-potentials. The pseudo-potential approach in projecting upon the noneigenstates is shown to be equivalent to the orthogonality condition model of Saito et al. The orthogonality of the many-particle wave function to the forbidden states of each two-cluster sub-system is clearly demonstrated

Formation of a dinuclear copper(II) complex through the cleavage of CBond' name='Single-Bond' value='Single-Bond'/>N bond of 1-benzoyl-3-(pyridin-2-yl)-1H-pyrazole

Energy Technology Data Exchange (ETDEWEB)

Shardin, Rosidah; Pui, Law Kung; Yamin, Bohari M. [School of Chemical Sciences and Food Technology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, UKM 43600 Bangi, Selangor (Malaysia); Kassim, Mohammad B. [School of Chemical Sciences and Food Technology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, UKM 43600 Bangi, Selangor, Malaysia and Fuel Cell Institute, Universiti Kebangsaan Malaysia, UKM 43600 Bangi, Selangor (Malaysia)

2014-09-03

A simple mononuclear octahedral copper(II) complex was attempted from the reaction of three moles of 1-benzoyl-3-(pyridin-2-yl)-1H-pyrazole and one mole of copper(II) perchlorate hexahydrate in methanol. However, the product of the reaction was confirmed to be a dinuclear copper(II) complex with μ-(3-(pyridin-2-yl)-pyrazolato) and 3-(pyridin-2-yl)-1H-pyrazole ligands attached to each of the Cu(II) centre atom. The copper(II) ion assisted the cleavage of the C{sub benzoyl}Bond' name='Single-Bond' value='Single-Bond'/>N bond afforded a 3-(pyridin-2-yl)-1H-pyrazole molecule. Deprotonation of the 3-(pyridin-2-yl)-1H-pyrazole gave a 3-(pyridin-2-yl)-pyrazolato, which subsequently reacted with the Cu(II) ion to give the (3-(pyridin-2-yl)-pyrazolato)(3-(pyridin-2-yl)-1H-pyrazole)Cu(II) product moiety. The structure of the dinuclear complex was confirmed by x-ray crystallography. The complex crystallized in a monoclinic crystal system with P2(1)/n space group and cell dimensions of a = 12.2029(8) Å, b = 11.4010(7) Å, c = 14.4052(9) Å and β = 102.414(2)°. The compound was further characterized by mass spectrometry, CHN elemental analysis, infrared and UV-visible spectroscopy and the results concurred with the x-ray structure. The presence of d-d transition at 671 nm (ε = 116 dm{sup 3} mol{sup −1} cm{sup −1}) supports the presence of Cu(II) centres.

Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo.

Science.gov (United States)

Krogel, Jaron T; Kent, P R C

2017-06-28

Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced to zero with improvements to the Jastrow factor alone, and we define a metric of Jastrow sensitivity that may be useful in the design of pseudopotentials. We employ an extrapolation scheme to extract the bare fixed node energy and estimate the localization error in both the locality approximation and the T-moves schemes for the Ce atom in charge states 3+ and 4+. The locality approximation exhibits the lowest Jastrow sensitivity and generally smaller localization errors than T-moves although the locality approximation energy approaches the localization free limit from above/below for the 3+/4+ charge state. We find that energy minimized Jastrow factors including three-body electron-electron-ion terms are the most effective at reducing the localization error for both the locality approximation and T-moves for the case of the Ce atom. Less complex or variance minimized Jastrows are generally less effective. Our results suggest that further improvements to Jastrow factors and trial wavefunction forms may be needed to reduce localization errors to chemical accuracy when medium core pseudopotentials are applied to heavy elements such as Ce.

Bonding in phase change materials: concepts and misconceptions

Science.gov (United States)

Jones, R. O.

2018-04-01

Bonding concepts originating in chemistry are surveyed from a condensed matter perspective, beginning around 1850 with ‘valence’ and the word ‘bond’ itself. The analysis of chemical data in the 19th century resulted in astonishing progress in understanding the connectivity and stereochemistry of molecules, almost without input from physicists until the development of quantum mechanics in 1925 and afterwards. The valence bond method popularized by Pauling and the molecular orbital methods of Hund, Mulliken, Bloch, and Hückel play major roles in the subsequent development, as does the central part played by the kinetic energy in covalent bonding (Ruedenberg and others). ‘Metallic’ (free electron) and related approaches, including pseudopotential and density functional theories, have been remarkably successful in understanding structures and bonding in molecules and solids. We discuss these concepts in the context of phase change materials, which involve the rapid and reversible transition between amorphous and crystalline states, and note the confusion that some have caused, in particular ‘resonance’ and ‘resonant bonding’.

Pseudopotential multi-relaxation-time lattice Boltzmann model for cavitation bubble collapse with high density ratio

International Nuclear Information System (INIS)

Shan Ming-Lei; Zhu Chang-Ping; Yao Cheng; Yin Cheng; Jiang Xiao-Yan

2016-01-01

The dynamics of the cavitation bubble collapse is a fundamental issue for the bubble collapse application and prevention. In the present work, the modified forcing scheme for the pseudopotential multi-relaxation-time lattice Boltzmann model developed by Li Q et al. [Li Q, Luo K H and Li X J 2013 Phys. Rev. E 87 053301] is adopted to develop a cavitation bubble collapse model. In the respects of coexistence curves and Laplace law verification, the improved pseudopotential multi-relaxation-time lattice Boltzmann model is investigated. It is found that the thermodynamic consistency and surface tension are independent of kinematic viscosity. By homogeneous and heterogeneous cavitation simulation, the ability of the present model to describe the cavitation bubble development as well as the cavitation inception is verified. The bubble collapse between two parallel walls is simulated. The dynamic process of a collapsing bubble is consistent with the results from experiments and simulations by other numerical methods. It is demonstrated that the present pseudopotential multi-relaxation-time lattice Boltzmann model is applicable and efficient, and the lattice Boltzmann method is an alternative tool for collapsing bubble modeling. (paper)

Oxidative C-C bond cleavage of 1,2-diols by silver(II)

International Nuclear Information System (INIS)

Kumar, A.

1981-01-01

Oxidation of ethylene glycol and related compounds by Ag(II) has been investigated. Complexation of these substrates by Ag(II) precedes their oxidation. Oxidation occurs through electron transfer from an OH group to the Ag(II) within the complex resulting in the formation of alkoxyl-type radicals. The radicals thus formed undergo β-scission to give cleavage products. For ethylene glycol a complexation rate 1.3 x 10 6 M -1 s -1 and oxidation rate approx. 3 x 10 3 s -1 were observed. A general trend for the type of the substrates which would undergo C-C bond scission by Ag(II) is discussed

Temperature dependent empirical pseudopotential theory for self-assembled quantum dots.

Science.gov (United States)

Wang, Jianping; Gong, Ming; Guo, Guang-Can; He, Lixin

2012-11-28

We develop a temperature dependent empirical pseudopotential theory to study the electronic and optical properties of self-assembled quantum dots (QDs) at finite temperature. The theory takes the effects of both lattice expansion and lattice vibration into account. We apply the theory to InAs/GaAs QDs. For the unstrained InAs/GaAs heterostructure, the conduction band offset increases whereas the valence band offset decreases with increasing temperature, and there is a type-I to type-II transition at approximately 135 K. Yet, for InAs/GaAs QDs, the holes are still localized in the QDs even at room temperature, because the large lattice mismatch between InAs and GaAs greatly enhances the valence band offset. The single-particle energy levels in the QDs show a strong temperature dependence due to the change of confinement potentials. Because of the changes of the band offsets, the electron wavefunctions confined in QDs increase by about 1-5%, whereas the hole wavefunctions decrease by about 30-40% when the temperature increases from 0 to 300 K. The calculated recombination energies of excitons, biexcitons and charged excitons show red shifts with increasing temperature which are in excellent agreement with available experimental data.

Relativistic pseudopotential model for superheavy elements: applications to chemistry of eka-Hg and eka-Pb

Energy Technology Data Exchange (ETDEWEB)

Zaitsevskii, Andrei V [Institute of Hydrogen Energetics and Plasma Technologies, Russian Research Centre ' Kurchatov Institute' (Russian Federation); Wuellen, C van [Technische Universitaet Kaiserslautern (Germany); Titov, A V [B P Konstantinov Petersburg Nuclear Physics Institute, Russian Academy of Sciences (Russian Federation)

2009-12-31

Relativistic pseudopotential approach to the electronic structure simulation of superheavy elements (SHE) compounds is presented. Advanced formulations of this approach leaving both valence and outer-core electronic shells for explicit treatment give rise to simple and efficient computational techniques ensuring highly accurate description of most chemical properties of SHE. At present, the errors due to the use of approximate methods for solving the correlation problem for a subsystem of valence electrons are much larger than those stemming from the pseudopotential approximation itself. Recent applications to the studies of the chemistry of elements 112 (eka-Hg) and 114 (eka-Pb) are reviewed; properties of these elements and their lighter homologues, Hg and Pb, are compared.

Ab initio pseudopotential calculations for the electronic and geometric structures of hydrogen covered Si(1 1 4)-(2x1)

International Nuclear Information System (INIS)

Smardon, R.D.; Srivastava, G.P.

2004-01-01

Using a first principles pseudopotential method we have studied the adsorption of H on the high index Si(1 1 4)-(2x1) surface within the local density approximation. This stable surface is found to be both chemically and electronically passivated by two different coverages of hydrogen: 1.0 ML and 1.5 ML. For the 1.0 ML coverage all the A- and B-type dimer bond lengths have equalised to 2.40 Angst and the rebonded lengths are slightly longer at 2.48 Angst. Hydrogen passivation, for both coverages, leads the surface bands of the clean Si(1 1 4)-(2x1) surface to move into the bulk valence and conduction bands. Differences in the density of states for the clean, 1.0 ML and 1.5 ML coverages were observed and are discussed

First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms

International Nuclear Information System (INIS)

Zunger, A.; Cohen, M.L.

1978-01-01

We present a method for obtaining first-principles nonlocal atomic pseudopotentials in the density-functional formalism by direct inversion of the pseudopotential eigenvalue problem, where the pseudo-wave-functions are represented as a unitary rotation of the exact all-electron wave functions. The usual pseudopotential nonuniqueness of the orbitals is fixed by imposing the physically appealing constraints of maximum similarity to the all-electron wave functions and minimum radial kinetic energy. These potentials are shown to yield very accurate energy eigenvalues, total energy differences, and wave-function moments over a wide range of excited atomic configurations. We have calculated the potentials for 68 transition and nontransition elements of rows 1--5 in the Periodic Table. Their characteristic features, such as classical turning points and minimum potential radii, faithfully reflect the chemical regularities of the Periodic Table. The nonempirical nature of these potentials permits both an analysis of their dominant features in terms of the underlying interelectronic potentials and the systematic improvement of their predictions through inclusion of appropriate correlation terms. As these potentials accurately reproduce both energy eigenvalues and wave functions and can be readily fit to analytic forms with known asymptotic behavior, they can be used directly for studies of many structural and electronic properties of solids

Organoruthenium (II) complexes produced by insertion reactions of substituted olefins into a hydrido-ruthenium bond

Energy Technology Data Exchange (ETDEWEB)

Hiraki, Katsuma; Sasada, Yoko; Kitamura, Tsuneyuki [Nagasaki Univ. (Japan)

1980-04-01

Dimethyl fumarate, 2-vinylpyridine, and acrylonitrile insert into a H-Ru bond of (RuClH(CO)(PPh/sub 3/)/sub 3/) (1) to yield new substituted alkylruthenium(II) complexes. Methyl sorbate also reacted with 1 to give a new substituted eta/sup 3/-allylruthenium(II) complex.

Reversible insertion of carbon dioxide into Pt(II)-hydroxo bonds.

Science.gov (United States)

Lohr, Tracy L; Piers, Warren E; Parvez, Masood

2013-10-01

The reactivity of three monomeric diimine Pt(II) hydroxo complexes, (NN)Pt(OH)R (NN = bulky diimine ligand; R = OH, ; R = C6H5, ; R = CH3, ) towards carbon dioxide has been investigated. Insertion into the Pt-OH bonds was found to be facile and reversible at low temperature for all compounds; the reaction with bis-hydroxide gives an isolable κ(2)-carbonato compound , with elimination of water.

Electrical resistivity of noble-metal alloys: Roles of pseudopotential refinements

International Nuclear Information System (INIS)

Mujibar Rahman, S.M.

1983-08-01

The electrical resistivity of liquid noble-metal alloys i.e. CuAu and AgAu is calculated as a function of concentration. The calculations employ transition-metal-pseudopotentials that include nonlocal effects, hybridization and corrections due to orthogonalization hole and use the hard-sphere structure factors; the optimal values of the hard-sphere diameters are being determined by variational calculations. The calculated resistivities are comparable to the experimental values and to the available theoretical results. (author)

A bonding study toward the quality assurance of Belle-II silicon vertex detector modules

Energy Technology Data Exchange (ETDEWEB)

Kang, K.H.; Jeon, H.B. [RSRI, Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Park, H., E-mail: sunshine@knu.ac.kr [RSRI, Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Uozumi, S. [RSRI, Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Adamczyk, K. [H. Niewodniczanski Institute of Nuclear Physics, Krakow 31-342 (Poland); Aihara, H. [Department of Physics, University of Tokyo, Tokyo 113-0033 (Japan); Angelini, C. [Dipartimento di Fisica, Universitá di Pisa, I-56127 Pisa (Italy); INFN Sezione di Pisa, I-56127 Pisa (Italy); Aziz, T.; Babu, V. [Tata Institute of Fundamental Research, Mumbai 400005 (India); Bacher, S. [H. Niewodniczanski Institute of Nuclear Physics, Krakow 31-342 (Poland); Bahinipati, S. [Indian Institute of Technology Bhubaneswar, Satya Nagar (India); Barberio, E.; Baroncelli, T. [School of Physics, University of Melbourne, Melbourne, Victoria 3010 (Australia); Basith, A.K. [Indian Institute of Technology Madras, Chennai 600036 (India); Batignani, G. [Dipartimento di Fisica, Universitá di Pisa, I-56127 Pisa (Italy); INFN Sezione di Pisa, I-56127 Pisa (Italy); Bauer, A. [Institute of High Energy Physics, Austrian Academy of Sciences, 1050 Vienna (Austria); Behera, P.K. [Indian Institute of Technology Madras, Chennai 600036 (India); Bergauer, T. [Institute of High Energy Physics, Austrian Academy of Sciences, 1050 Vienna (Austria); Bettarini, S. [Dipartimento di Fisica, Universitá di Pisa, I-56127 Pisa (Italy); INFN Sezione di Pisa, I-56127 Pisa (Italy); Bhuyan, B. [Indian Institute of Technology Guwahati, Assam 781039 (India); and others

2016-09-21

A silicon vertex detector (SVD) for the Belle-II experiment comprises four layers of double-sided silicon strip detectors (DSSDs), assembled in a ladder-like structure. Each ladder module of the outermost SVD layer has four rectangular and one trapezoidal DSSDs supported by two carbon-fiber ribs. In order to achieve a good signal-to-noise ratio and minimize material budget, a novel chip-on-sensor “Origami” method has been employed for the three rectangular sensors that are sandwiched between the backward rectangular and forward (slanted) trapezoidal sensors. This paper describes the bonding procedures developed for making electrical connections between sensors and signal fan-out flex circuits (i.e., pitch adapters), and between pitch adapters and readout chips as well as the results in terms of the achieved bonding quality and pull force. - Highlights: • Gluing and wire binding for Belle-II SVD are studied. • Gluing robot and Origami module are used. • QA are satisfied in terms of the achieved bonding throughput and the pull force. • Result will be applied for L6 ladder assembly.

A bonding study toward the quality assurance of Belle-II silicon vertex detector modules

International Nuclear Information System (INIS)

Kang, K.H.; Jeon, H.B.; Park, H.; Uozumi, S.; Adamczyk, K.; Aihara, H.; Angelini, C.; Aziz, T.; Babu, V.; Bacher, S.; Bahinipati, S.; Barberio, E.; Baroncelli, T.; Basith, A.K.; Batignani, G.; Bauer, A.; Behera, P.K.; Bergauer, T.; Bettarini, S.; Bhuyan, B.

2016-01-01

A silicon vertex detector (SVD) for the Belle-II experiment comprises four layers of double-sided silicon strip detectors (DSSDs), assembled in a ladder-like structure. Each ladder module of the outermost SVD layer has four rectangular and one trapezoidal DSSDs supported by two carbon-fiber ribs. In order to achieve a good signal-to-noise ratio and minimize material budget, a novel chip-on-sensor “Origami” method has been employed for the three rectangular sensors that are sandwiched between the backward rectangular and forward (slanted) trapezoidal sensors. This paper describes the bonding procedures developed for making electrical connections between sensors and signal fan-out flex circuits (i.e., pitch adapters), and between pitch adapters and readout chips as well as the results in terms of the achieved bonding quality and pull force. - Highlights: • Gluing and wire binding for Belle-II SVD are studied. • Gluing robot and Origami module are used. • QA are satisfied in terms of the achieved bonding throughput and the pull force. • Result will be applied for L6 ladder assembly.

[Interface bond and compatibility between GI-II glass/alumina composite and Vitadur alpha veneering porcelain].

Science.gov (United States)

Meng, Yukun; Chao, Yonglie; Liao, Yunmao

2002-01-01

Multiple layer techniques were commonly employed in fabricating all-ceramic restorations. Bond and compatibility between layers were vitally important for the clinical success of the restorations. The purposes of this study were to investigate the bond of the interface between the GI-II glass/alumina composite and Vitadur alpha veneering porcelain, and to study the thermal compatibility between them. Prepared a bar shaped specimen of GI-II glass/alumina composite 25 mm x 5 mm x 1 mm in size, with bottom surface pre-notched. The upper surface was veneered with Vitadur alpha veneering porcelain (0.2 mm opaque dentin and 0.6 mm dentin porcelain), then fractured and the fracture surface were examined under scanning electron microscope (SEM) and electron microprobe analyzer (EMPA) with electron beam of 10 micrometer in diameter; ten all-ceramic single crowns for an upper right central incisor were fabricated and the temperatures of thermal shock resistance were tested. SEM observation showed tight bond between the composite and the porcelain; The results of EMPA showed that penetration of Na, Al elements from glass/alumina into veneering porcelain and Si, K, Ca elements from veneering porcelain into glass/alumina occurred after sintering baking; The temperature of thermal shock resistance for anterior crowns in this study was 158 +/- 10.3 degrees C, cracks were mainly distributed in veneering porcelain with thicker layer. Chemical bond exists between the GI-II glass/alumina composite and Vitadur alpha veneering porcelain, and there is good thermal compatibility between them.

Eliminating cubic terms in the pseudopotential lattice Boltzmann model for multiphase flow

Science.gov (United States)

Huang, Rongzong; Wu, Huiying; Adams, Nikolaus A.

2018-05-01

It is well recognized that there exist additional cubic terms of velocity in the lattice Boltzmann (LB) model based on the standard lattice. In this work, elimination of these cubic terms in the pseudopotential LB model for multiphase flow is investigated, where the force term and density gradient are considered. By retaining high-order (≥3 ) Hermite terms in the equilibrium distribution function and the discrete force term, as well as introducing correction terms in the LB equation, the additional cubic terms of velocity are entirely eliminated. With this technique, the computational simplicity of the pseudopotential LB model is well maintained. Numerical tests, including stationary and moving flat and circular interface problems, are carried out to show the effects of such cubic terms on the simulation of multiphase flow. It is found that the elimination of additional cubic terms is beneficial to reduce the numerical error, especially when the velocity is relatively large. Numerical results also suggest that these cubic terms mainly take effect in the interfacial region and that the density-gradient-related cubic terms are more important than the other cubic terms for multiphase flow.

Template Synthesis, Crystal Structure, and Magnetic Properties of a Dinuclear Copper(II) Complex with Cooperative Hydrogen Bonding

International Nuclear Information System (INIS)

Kang, Shin Geol; Nam, Kwang Hee; Min, Kil Sik; Lee, Uk

2011-01-01

The dinuclear complex with cooperative hydrogen bonds can be prepared by the metal-directed reaction of Eq. This work shows that the coordinated hydroxyl group trans to the secondary amino group is deprotonated more readily than that trans to the tertiary amino group and acts as the hydrogen-bond accepter. The lattice water molecules in act as bridges between the two mononuclear units through hydrogen bonds. The complex is quite stable as the dimeric form even in various polar solvents. The complex exhibits a weak antiferromagnetic interaction between the metal ions in spite of relatively long Cu···Cu distance. This strongly supports the suggestion that the antiferromagnetic behavior is closely related to the cooperative hydrogen bonds. The design and synthesis of polynuclear transition metal complexes have received much attention because of their potential applications in various fields, such as catalysis, supramolecular chemistry, and materials chemistry. Until now, various types of dinuclear copper(II) complexes have been prepared and investigated. Some dinuclear copper(II) complexes resulting from cooperative hydrogen bonding, such as containing two N_2O_2 donor sets, are also reported

Heterometallic Pd(II)-Ni(II) complexes with meso-substituted dibenzotetraaza[14]annulene: double C-H bond activation and formation of a rectangular tetradibenzotetraaza[14]annulene.

Science.gov (United States)

Khaledi, Hamid; Olmstead, Marilyn M; Fukuda, Takamitsu; Ali, Hapipah Mohd

2014-11-03

Three isomeric 2[Pd(II)-Ni(II)] metal complexes, derived from indoleninyl meso-substituted dibenzotetraaza[14]annulene, were synthesized. The resulting dimers feature Ni···Ni or, alternatively, Ni···π interactions in staggered or slipped cofacial structures. A remarkable insertion of palladium into two different C-H bonds yielded a 4[Pd(II)-Ni(II)] rectangular complex with dimensions of 8.73 × 10.38 Å.

Bonding and compressibility in molecular and polymeric phases of solid CO2

International Nuclear Information System (INIS)

Gracia, L; Marques, M; Beltran, A; Pendas, A Martin; Recio, J M

2004-01-01

We present the results of a theoretical study of the response of molecular CO 2 -I and CO 2 -III, and polymeric CO 2 -V polymorphs to hydrostatic pressure. Total energy calculations and geometry optimizations have been performed under the local density functional approximation combining a pseudopotential and planewave scheme as implemented in the VASP code. Using the atoms in molecules theory, the network of inter- and intra-molecular chemical bonds of the different phases are rigorously characterized in terms of the values of the electron density and the Laplacian at the bond critical points. The chemical graph of a hypothetical orthorhombic structure displays bonding features that are associated with a precursor geometry of polymeric carbon four-fold coordinated phases. In addition, the bulk compressibility is decomposed into atomic and molecular contributions with the aim of providing a better understanding of the reasons that explain the emergence of low compressible polymorphs at high pressures

Study of gluing and wire bonding for the Belle II Silicon Vertex Detector

International Nuclear Information System (INIS)

Kang, K.H.; Hara, K.; Higuchi, T.; Hyun, H.J.; Jeon, H.B.; Joo, C.W.; Kah, D.H.; Kim, H.J.; Mibe, T.; Onuki, Y.; Park, H.; Rao, K.K.; Sato, N.; Shimizu, N.; Tanida, K.; Tsuboyama, T.; Uozumi, S.

2014-01-01

This paper describes an investigation into gluing and wire bonding for assembling the Silicon Vertex Detector (SVD) for the Belle II experiment at KEK in Japan. Optimizing the gluing of the silicon microstrip sensors, the support frame, and the readout flex cables is important for achieving the required mechanical precision. The wire bonding between the sensors and the readout electronic chips also needs special care to maximize the physics capability of the SVD. The silicon sensors and signal fan out flex circuits (pitch adapters) are glued and connected using wire bonding. We determine that gluing quality is important for achieving good bonding efficiency. The standard deviation in the glue thickness for the best result is measured to be 3.11 μm. Optimal machine parameters for wire bonding are determined to be 70 mW power, 20 gf force, and 20 ms for the pitch adapter and 60 mW power, 20 gf force, and 20 ms for the silicon strip sensors; these parameters provide a pull force of (10.92±0.72) gf. With these settings, 75% of the pitch adapters and 25% of the strip sensors experience the neck-broken type of break

Selective peptide bond hydrolysis of cysteine peptides in the presence of Ni(II) ions.

Science.gov (United States)

Protas, Anna Maria; Bonna, Arkadiusz; Kopera, Edyta; Bal, Wojciech

2011-01-01

Recently, we described a sequence-specific R1-(Ser/Thr) peptide bond hydrolysis reaction in peptides of a general sequence R1-(Ser/Thr)-Xaa-His-Zaa-R, which occurs in the presence of Ni(II) ions [A. Krężel, E. Kopera, A. M. Protas, A. Wysłouch-Cieszyńska, J. Poznański, W. Bal, J. Am. Chem. Soc. 132 (2010) 3355-3366]. In this study we explored the possibility of substituting the Ser/Thr and the His residues, necessary for the reaction to occur according to the Ni(II)-assisted acyl shift reaction mechanism, with Cys residues. We tested this concept by synthesizing three homologous peptides: R1-Ser-Arg-Cys-Trp-R2, R1-Cys-Arg-His-Trp-R2, and R1-Cys-Arg-Cys-Trp-R2, and the R1-Ser-Arg-His-Trp-R2 peptide as comparator (R1 and R2 were CH3CO-Gly-Ala and Lys-Phe-Leu-NH2, respectively). We studied their hydrolysis in the presence of Ni(II) ions, under anaerobic conditions and in the presence of TCEP as a thiol group antioxidant. We measured hydrolysis rates using HPLC and identified products of reaction using electrospray mass spectrometry. Potentiometry and UV-vis spectroscopy were used to assess Ni(II) complexation. We demonstrated that Ni(II) is not compatible with the Cys substitution of the Ser/Thr acyl acceptor residue, but the substitution of the Ni(II) binding His residue with a Cys yields a peptide susceptible to Ni(II)-related hydrolysis. The relatively high activity of the R1-Ser-Arg-Cys-Trp-R2 peptide at pH 7.0 suggests that this peptide and its Cys-containing analogs might be useful in practical applications of Ni(II)-dependent peptide bond hydrolysis. Copyright © 2010 Elsevier Inc. All rights reserved.

Halogen-bonded network of trinuclear copper(II 4-iodopyrazolate complexes formed by mutual breakdown of chloroform and nanojars

Directory of Open Access Journals (Sweden)

Stuart A. Surmann

2016-11-01

Full Text Available Crystals of bis(tetrabutylammonium di-μ3-chlorido-tris(μ2-4-iodopyrazolato-κ2N:N′tris[chloridocuprate(II] 1,4-dioxane hemisolvate, (C16H36N2[Cu3(C3H2IN23Cl5]·0.5C4H8O or (Bu4N2[CuII3(μ3-Cl2(μ-4-I-pz3Cl3]·0.5C4H8O, were obtained by evaporating a solution of (Bu4N2[{CuII(μ-OH(μ-4-I-pz}nCO3] (n = 27–31 nanojars in chloroform/1,4-dioxane. The decomposition of chloroform in the presence of oxygen and moisture provides HCl, which leads to the breakdown of nanojars to the title trinuclear copper(II pyrazolate complex, and possibly CuII ions and free 4-iodopyrazole. CuII ions, in turn, act as catalyst for the accelerated decomposition of chloroform, ultimately leading to the complete breakdown of nanojars. The crystal structure presented here provides the first structural description of a trinuclear copper(II pyrazolate complex with iodine-substituted pyrazoles. In contrast to related trinuclear complexes based on differently substituted 4-R-pyrazoles (R = H, Cl, Br, Me, the [Cu3(μ-4-I-pz3Cl3] core in the title complex is nearly planar. This difference is likely a result of the presence of the iodine substituent, which provides a unique, novel feature in copper pyrazolate chemistry. Thus, the iodine atoms form halogen bonds with the terminal chlorido ligands of the surrounding complexes [mean length of I...Cl contacts = 3.48 (1 Å], leading to an extended two-dimensional, halogen-bonded network along (-110. The cavities within this framework are filled by centrosymmetric 1,4-dioxane solvent molecules, which create further bridges via C—H...Cl hydrogen bonds with terminal chlorido ligands of the trinuclear complex not involved in halogen bonding.

Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange

International Nuclear Information System (INIS)

Bylaska, Eric J.; Tsemekhman, Kiril L.; Baden, Scott B.; Weare, John H.; Jonsson, Hannes

2011-01-01

One of the more persistent failures of conventional density functional theory (DFT) methods has been their failure to yield localized charge states such as polarons, excitons and solitons in solid-state and extended systems. It has been suggested that conventional DFT functionals, which are not self-interaction free, tend to favor delocalized electronic states since self-interaction creates a Coulomb barrier to charge localization. Pragmatic approaches in which the exchange correlation functionals are augmented with small amount of exact exchange (hybrid-DFT, e.g. B3LYP and PBE0) have shown promise in localizing charge states and predicting accurate band gaps and reaction barriers. We have developed a parallel algorithm for implementing exact exchange into pseudopotential plane-wave density functional theory and we have implemented it in the NWChem program package. The technique developed can readily be employed in plane-wave DFT programs. Furthermore, atomic forces and stresses are straightforward to implement, making it applicable to both confined and extended systems, as well as to Car-Parrinello ab initio molecular dynamic simulations. This method has been applied to several systems for which conventional DFT methods do not work well, including calculations for band gaps in oxides and the electronic structure of a charge trapped state in the Fe(II) containing mica, annite.

Pseudopotential approach to superconductivity in MgB2

International Nuclear Information System (INIS)

Sharma, K.S.; Bhargava, Nidhi; Jain, Ritu; Goyal, Varsha; Sharma, Ritu; Sharma, Smita

2010-01-01

Superconductivity in MgB 2 has been re-examined in BCS-Eliashberg framework by employing Mc-Millan's T c -equation and form factors of MgB 2 computed from the form factors of component metals (Model-I). The empty core model pseudopotential due to Ashcroft and random phase approximation form of dielectric screening due to Gellmann and Brueckner are used in the present work. An excellent agreement between the present values and other theoretically computed values of T c and with the relevant experimental data for MgB 2 confirms the validity of the present approach. The explicit dependence of λ and T c on the isotopic masses of Mg and B, as revealed from the present work, confirms the role of lattice vibrations in the superconducting behaviour of MgB 2 and the high value of T c in it may be attributed to the phonon mediated e-e interaction coupled with higher values of phonon frequencies due to light mass of B atoms. It has also been observed that the pseudo-atom model (Model-II) with appropriate choice of the potential parameter r c successfully explains high value of T c and isotope effect in MgB 2 , confirming the prominent role played by electron-phonon interaction in the high-T c superconductivity observed in MgB 2 . The isotope effect exponent α-values obtained from the two models are in complete agreement with each other and the present value α = 0.46 is also much closer to the BCS value of 0.5. Interaction strength N 0 V values obtained from the two models are also in perfect agreement with each other and the present value N 0 V = 0.48 suggests that MgB 2 is a strong coupling superconductor. (author)

Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

International Nuclear Information System (INIS)

Green, Timothy F. G.; Yates, Jonathan R.

2014-01-01

We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing the heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, 1 J(P-Ag) and 2 J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW

Searching for Stable SinCn Clusters: Combination of Stochastic Potential Surface Search and Pseudopotential Plane-Wave Car-Parinello Simulated Annealing Simulations

Directory of Open Access Journals (Sweden)

Larry W. Burggraf

2013-07-01

Full Text Available To find low energy SinCn structures out of hundreds to thousands of isomers we have developed a general method to search for stable isomeric structures that combines Stochastic Potential Surface Search and Pseudopotential Plane-Wave Density Functional Theory Car-Parinello Molecular Dynamics simulated annealing (PSPW-CPMD-SA. We enhanced the Sunders stochastic search method to generate random cluster structures used as seed structures for PSPW-CPMD-SA simulations. This method ensures that each SA simulation samples a different potential surface region to find the regional minimum structure. By iterations of this automated, parallel process on a high performance computer we located hundreds to more than a thousand stable isomers for each SinCn cluster. Among these, five to 10 of the lowest energy isomers were further optimized using B3LYP/cc-pVTZ method. We applied this method to SinCn (n = 4–12 clusters and found the lowest energy structures, most not previously reported. By analyzing the bonding patterns of low energy structures of each SinCn cluster, we observed that carbon segregations tend to form condensed conjugated rings while Si connects to unsaturated bonds at the periphery of the carbon segregation as single atoms or clusters when n is small and when n is large a silicon network spans over the carbon segregation region.

The ionic structure of liquid sodium obtained by numerical simulation from 'first principles' and ab initio 'norm-conserving' pseudopotentials

International Nuclear Information System (INIS)

Harchaoui, N; Hellal, S; Grosdidier, B; Gasser, J G

2008-01-01

The physical properties of disordered matter depend on the 'atomic structure' i.e. the arrangement of the atoms. This arrangement is described by the structure factor S (q) in reciprocal space and by the pair correlation function g(r) in real space. The structure factor is obtained experimentally while the numerical simulation enables us to obtain the pair correlation function. Liquid sodium is one of the elements the most studied and one can wonder about new scientific contribution appropriateness. The majority of theoretical calculations are compared with the experiment of Waseda. However two other posterior measurements have been published and give different results, in particular with regard to the height of the first peak of the structure factor. Three models of pseudopotential are considered to describe the electron-ion interaction. The first is a local pseudopotential with the alternative known as 'individual' of the model suggested by Fiolhais et al. The second model considered is that of Bachelet et al. This one, ab-initio and 'norm conserving', is non local. The last model is that proposed by Shaw known as 'first principles' and 'energy dependent'. Various static dielectric functions characteristic of the effects of exchange and correlation have been used and developed by Hellal et al. We calculated the form factors (pseudopotential in reciprocal space) and deduce the normalized energy-wave-number characteristic F N (q), the interatomic pair potential V eff (r), then the pair correlation function g(r) by molecular dynamics. The structure factor S(q) is obtained by Fourier transform and is compared with the experiment. Our calculations with the Bachelet and Shaw pseudopotentials are close to the last experiments of Greenfield et al. and of Huijben et al. Our results are discussed

Spin-orbit interaction effects in zincblende semiconductors: Ab initio pseudopotential calculations

International Nuclear Information System (INIS)

Li, Ming-Fu; Surh, M.P.; Louie, S.G.

1988-06-01

Ab initio band structure calculations have been performed for the spin-orbit interaction effects at the top of the valence bands for GaAs and InSb. Relativistic, norm-conserving pseudopotentials are used with no correction made for the gaps from the local density approximation. The spin-orbit splitting at Γ and linear terms in the /rvec char/k dependence of the splitting are found to be in excellent agreement with existing experiments and previous theoretical results. The effective mass and the cubic splitting terms are also examined. 6 refs., 1 fig., 2 tabs

Conserved water-mediated hydrogen bond network between TM-I, -II, -VI, and -VII in 7TM receptor activation

DEFF Research Database (Denmark)

Nygaard, Rie; Hansen, Louise Valentin; Mokrosinski, Jacek

2010-01-01

Five highly conserved polar residues connected by a number of structural water molecules together with two rotamer micro-switches, TrpVI:13 and TyrVII:20, constitute an extended hydrogen bond network between the intracellular segments of TM-I, -II, -VI, and -VII of 7TM receptors. Molecular dynamics...... to apparently function as a catching trap for water molecules. Mutational analysis of the beta2-adrenergic receptor demonstrated that the highly conserved polar residues of the hydrogen bond network were all important for receptor signaling but served different functions, some dampening constitutive activity...... (AsnI:18, AspII:10, and AsnVII:13), whereas others (AsnVII:12 and AsnVII:16) located one helical turn apart and sharing a water molecule were shown to be essential for agonist-induced signaling. It is concluded that the conserved water hydrogen bond network of 7TM receptors constitutes an extended...

Theoretical study of ZnO adsorption and bonding on Al2O3 (0001) surface

Institute of Scientific and Technical Information of China (English)

LI Yanrong; YANG Chun; XUE Weidong; LI Jinshan; LIU Yonghua

2004-01-01

ZnO adsorption on sapphire (0001) surface is theoretically calculated by using a plane wave ultrasoft pseudo-potential method based on ab initio molecular dynamics. The results reveal that the surface relaxation in the first layer Al-O is reduced, even eliminated after the surface adsorption of ZnO, and the chemical bonding energy is 434.3(±38.6) kJ·mol-1. The chemical bond of ZnO (0.185 ± 0.01 nm) has a 30° angle away from the adjacent Al-O bond, and the stable chemical adsorption position of the Zn is deflected from the surface O-hexagonal symmetry with an angle of about 30°. The analysis of the atomic populations, density of state and bonding electronic density before and after the adsorption indicates that the chemical bond formed by the O2- of the ZnO and the surface Al3+ has a strong ionic bonding characteristic, while the chemical bond formed by the Zn2+ and the surface O2- has an obvious covalent characteristic, which comes mainly from the hybridization of the Zn 4s and the O 2p and partially from that of the Zn 3d and the O 2p.

Calculation of radial couplings in the model-potential and pseudopotential approaches: The NaH quasimolecule

International Nuclear Information System (INIS)

Mo, O.; Riera, A.; Yaez, M.

1985-01-01

We present an extension of the analytical method of Macias and Riera to calculate radial couplings, to include model potentials or (local and nonlocal) pseudopotentials, in the Hamiltonian. As an illustration, energies, couplings, and momentum matrix elements are presented and discussed for the two-effective-electron NaH quasimolecule, as a stringent test case

Calculation of radial couplings in the model-potential and pseudopotential approaches: The NaH quasimolecule

Energy Technology Data Exchange (ETDEWEB)

Mo, O.; Riera, A.; Yaez, M.

1985-06-01

We present an extension of the analytical method of Macias and Riera to calculate radial couplings, to include model potentials or (local and nonlocal) pseudopotentials, in the Hamiltonian. As an illustration, energies, couplings, and momentum matrix elements are presented and discussed for the two-effective-electron NaH quasimolecule, as a stringent test case.

Thioether-ligated iron(ii) and iron(iii)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere†

OpenAIRE

Widger, Leland R.; Jiang, Yunbo; McQuilken, Alison C.; Yang, Tzuhsiung; Siegler, Maxime A.; Matsumura, Hirotoshi; Moënne-Loccoz, Pierre; Kumar, Devesh; de Visser, Sam P.; Goldberg, David P.

2014-01-01

The non-heme iron complexes, [FeII(N3PySR)(CH3CN)](BF4)2 (1) and [FeII(N3PyamideSR)](BF4)2 (2), afford rare examples of metastable Fe(iii)-OOH and Fe(iii)-OOtBu complexes containing equatorial thioether ligands and a single H-bond donor in the second coordination sphere. These peroxo complexes were characterized by a range of spectroscopic methods and density functional theory studies. The influence of a thioether ligand and of one H-bond donor on the stability and spectroscopic properties of...

Intermetallic bonds and midgap interface states at epitaxial Al/GaAs(001) junctions

International Nuclear Information System (INIS)

Maxisch, T.; Baldereschi, A.; Binggeli, N.

2003-03-01

Using first-principles pseudopotential calculations, we have investigated the nature of the electronic states with energies within the semiconductor bandgap of abrupt, defect-free As-terminated Al/GaAs(001) junctions. While bonding-/antibonding-like semiconductor evanescent states occur near the valence-/conduction-band edges, the semiconductor midgap region is characterized by a new type of electronic states, not accounted for by commonly accepted models. These states, which correspond to intermetallic bonds between the outermost Ga cations of the semiconductor and Al atoms of the metal, occur near the Fermi energy. They are localized at the interface and are located around the J-point of the Brillouin zone. These new interface states derive from an interaction between localized states of the Al(001) surface and bulk GaAs conduction band states, mediated by localized states of the unreconstructed As-terminated GaAs(001) surface. (author)

Ab initio calculations of the electronic structure and bonding characteristics of LaB6

International Nuclear Information System (INIS)

Hossain, Faruque M.; Riley, Daniel P.; Murch, Graeme E.

2005-01-01

Lanthanum hexaboride (LaB 6 , NIST SRM-660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB 6 have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure is consistent with previously reported experimental findings; de Haas-van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bonds in the LaB 6 compound were estimated by analyzing the Mulliken charge density population. The calculated result revealed the coexistence of covalent, ionic, and metallic bonding in the LaB 6 system and partially explains its high efficiency as a thermionic emitter

Temperature dependence of residual electrical resistivity of Cu-Au in pseudopotential approximation

International Nuclear Information System (INIS)

Khwaja, F.A.; Ahmed, I.; Shaukat, A.

1986-08-01

The problem of temperature dependence of residual electrical resistivity of Cu-Au system is re-examined in the light of static distortion and thermal vibration of the lattice along with the short-range-order of atoms above critical temperature. The extended version of Ziman's formula for resistivity obtained yields a unified version for the calculation of resistivity in pseudopotential approximation. The temperature dependence of the quantity Δρ/ρ in this framework for Cu-Au system is found to be in better agreement with the experimental data as compared to previous calculation. (author)

Band structure calculation of GaSe-based nanostructures using empirical pseudopotential method

International Nuclear Information System (INIS)

Osadchy, A V; Obraztsova, E D; Volotovskiy, S G; Golovashkin, D L; Savin, V V

2016-01-01

In this paper we present the results of band structure computer simulation of GaSe- based nanostructures using the empirical pseudopotential method. Calculations were performed using a specially developed software that allows performing simulations using cluster computing. Application of this method significantly reduces the demands on computing resources compared to traditional approaches based on ab-initio techniques and provides receiving the adequate comparable results. The use of cluster computing allows to obtain information for structures that require an explicit account of a significant number of atoms, such as quantum dots and quantum pillars. (paper)

Searching for stable Si(n)C(n) clusters: combination of stochastic potential surface search and pseudopotential plane-wave Car-Parinello simulated annealing simulations.

Science.gov (United States)

Duan, Xiaofeng F; Burggraf, Larry W; Huang, Lingyu

2013-07-22

To find low energy Si(n)C(n) structures out of hundreds to thousands of isomers we have developed a general method to search for stable isomeric structures that combines Stochastic Potential Surface Search and Pseudopotential Plane-Wave Density Functional Theory Car-Parinello Molecular Dynamics simulated annealing (PSPW-CPMD-SA). We enhanced the Sunders stochastic search method to generate random cluster structures used as seed structures for PSPW-CPMD-SA simulations. This method ensures that each SA simulation samples a different potential surface region to find the regional minimum structure. By iterations of this automated, parallel process on a high performance computer we located hundreds to more than a thousand stable isomers for each Si(n)C(n) cluster. Among these, five to 10 of the lowest energy isomers were further optimized using B3LYP/cc-pVTZ method. We applied this method to Si(n)C(n) (n = 4-12) clusters and found the lowest energy structures, most not previously reported. By analyzing the bonding patterns of low energy structures of each Si(n)C(n) cluster, we observed that carbon segregations tend to form condensed conjugated rings while Si connects to unsaturated bonds at the periphery of the carbon segregation as single atoms or clusters when n is small and when n is large a silicon network spans over the carbon segregation region.

Cu(II)-catalyzed esterification reaction via aerobic oxidative cleavage of C(CO)-C(alkyl) bonds.

Science.gov (United States)

Ma, Ran; He, Liang-Nian; Liu, An-Hua; Song, Qing-Wen

2016-02-04

A novel Cu(II)-catalyzed aerobic oxidative esterification of simple ketones for the synthesis of esters has been developed with wide functional group tolerance. This process is assumed to go through a tandem sequence consisting of α-oxygenation/esterification/nucleophilic addition/C-C bond cleavage and carbon dioxide is released as the only byproduct.

Evaluation of hydrogen bond networks in cellulose Iβ and II crystals using density functional theory and Car-Parrinello molecular dynamics.

Science.gov (United States)

Hayakawa, Daichi; Nishiyama, Yoshiharu; Mazeau, Karim; Ueda, Kazuyoshi

2017-09-08

Crystal models of cellulose Iβ and II, which contain various hydrogen bonding (HB) networks, were analyzed using density functional theory and Car-Parrinello molecular dynamics (CPMD) simulations. From the CPMD trajectories, the power spectra of the velocity correlation functions of hydroxyl groups involved in hydrogen bonds were calculated. For the Iβ allomorph, HB network A, which is dominant according to the neutron diffraction data, was stable, and the power spectrum represented the essential features of the experimental IR spectra. In contrast, network B, which is a minor structure, was unstable because its hydroxymethyl groups reoriented during the CPMD simulation, yielding a different crystal structure to that determined by experiments. For the II allomorph, a HB network A is proposed based on diffraction data, whereas molecular modeling identifies an alternative network B. Our simulations showed that the interaction energies of the cellulose II (B) model are slightly more favorable than model II(A). However, the evaluation of the free energy should be waited for the accurate determination from the energy point of view. For the IR calculation, cellulose II (B) model reproduces the spectra better than model II (A). Copyright © 2017 Elsevier Ltd. All rights reserved.

Anion-assisted trans-cis isomerization of palladium(II) phosphine complexes containing acetanilide functionalities through hydrogen bonding interactions.

Science.gov (United States)

Lu, Xiao-Xia; Tang, Hau-San; Ko, Chi-Chiu; Wong, Jenny Ka-Yan; Zhu, Nianyong; Yam, Vivian Wing-Wah

2005-03-28

The anion-assisted shift of trans-cis isomerization equilibrium of a palladium(II) complex containing acetanilide functionalities brought about by allosteric hydrogen bonding interactions has been established by UV/Vis, 1H NMR, 31P NMR and ESI-MS studies.

High pressure stability analysis and chemical bonding of Ti1-xZrxN alloy: A first principle study

International Nuclear Information System (INIS)

Chauhan, Mamta; Gupta, Dinesh C.

2016-01-01

First-principles pseudo-potential calculations have been performed to analyze the stability of Ti 1-x Zr x N alloy under high pressures. The first order phase transition from B1 to B2 phase has been observed in this alloy at high pressure. The variation of lattice parameter with the change in concentration of Zr atom in Ti 1-x Zr x N is also reported in both the phases. The calculations for density of states have been performed to understand the alloying effects on chemical bonding of Ti-Zr-N alloy.

Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids

International Nuclear Information System (INIS)

Holzwarth, N.A.; Matthews, G.E.; Dunning, R.B.; Tackett, A.R.; Zeng, Y.

1997-01-01

The projector augmented-wave (PAW) method was developed by Bloechl as a method to accurately and efficiently calculate the electronic structure of materials within the framework of density-functional theory. It contains the numerical advantages of pseudopotential calculations while retaining the physics of all-electron calculations, including the correct nodal behavior of the valence-electron wave functions and the ability to include upper core states in addition to valence states in the self-consistent iterations. It uses many of the same ideas developed by Vanderbilt in his open-quotes soft pseudopotentialclose quotes formalism and in earlier work by Bloechl in his open-quotes generalized separable potentials,close quotes and has been successfully demonstrated for several interesting materials. We have developed a version of the PAW formalism for general use in structural and dynamical studies of materials. In the present paper, we investigate the accuracy of this implementation in comparison with corresponding results obtained using pseudopotential and linearized augmented-plane-wave (LAPW) codes. We present results of calculations for the cohesive energy, equilibrium lattice constant, and bulk modulus for several representative covalent, ionic, and metallic materials including diamond, silicon, SiC, CaF 2 , fcc Ca, and bcc V. With the exception of CaF 2 , for which core-electron polarization effects are important, the structural properties of these materials are represented equally well by the PAW, LAPW, and pseudopotential formalisms. copyright 1997 The American Physical Society

Molecular structure, spectroscopic studies, and coppersbnd oxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach

Science.gov (United States)

Seyedkatouli, Seyedabdollah; Vakili, Mohammad; Tayyari, Sayyed Faramarz; Afzali, Raheleh

2018-05-01

This paper presents a combined experimental and theoretical study on the Cusbnd O bond strength of copper (II) α-methylacetylacetonate, Cu(3-Meacac)2, and copper (II) α-ethylacetylacetonate, Cu(3-Etacac)2, complexes in comparison to that in copper (II) acetylacetonate, Cu(acac)2. For this purpose, the molecular structure, UV spectra, and complete vibrational assignment of target molecules were investigated by DFT, Natural Bond Orbital (NBO) theory, and Atoms-in-Molecules (AIM) analysis at the B3LYP/6-311G* level of theory. The mentioned results are compared with those in Cu(acac)2. Fourier transform-Raman, IR, and UV spectra of these complexes have been also recorded. A complete assignment of the observed band frequencies has been done. All theoretical and experimental spectroscopic results are consisting with a stronger metal-oxygen bond in Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes compared with Cu(acac)2. In addition, these results confirm that there is no significant difference between the Cusbnd O bond strength of the Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes.

Shear bond strength of orthodontic brackets bonded with different self-etching adhesives.

Science.gov (United States)

Scougall Vilchis, Rogelio José; Yamamoto, Seigo; Kitai, Noriyuki; Yamamoto, Kohji

2009-09-01

The purpose of this study was to compare the shear bond strength (SBS) of orthodontic brackets bonded with 4 self-etching adhesives. A total of 175 extracted premolars were randomly divided into 5 groups (n = 35). Group I was the control, in which the enamel was etched with 37% phosphoric acid, and stainless steel brackets were bonded with Transbond XT (3M Unitek, Monrovia, Calif). In the remaining 4 groups, the enamel was conditioned with the following self-etching primers and adhesives: group II, Transbond Plus and Transbond XT (3M Unitek); group III, Clearfil Mega Bond FA and Kurasper F (Kuraray Medical, Tokyo, Japan); group IV, Primers A and B, and BeautyOrtho Bond (Shofu, Kyoto, Japan); and group V, AdheSE and Heliosit Orthodontic (Ivoclar Vivadent AG, Liechtenstein). The teeth were stored in distilled water at 37 degrees C for 24 hours and debonded with a universal testing machine. The adhesive remnant index (ARI) including enamel fracture score was also evaluated. Additionally, the conditioned enamel surfaces were observed under a scanning electron microscope. The SBS values of groups I (19.0 +/- 6.7 MPa) and II (16.6 +/- 7.3 MPa) were significantly higher than those of groups III (11.0 +/- 3.9 MPa), IV (10.1 +/- 3.7 MPa), and V (11.8 +/- 3.5 MPa). Fluoride-releasing adhesives (Kurasper F and BeautyOrtho Bond) showed clinically acceptable SBS values. Significant differences were found in the ARI and enamel fracture scores between groups I and II. The 4 self-etching adhesives yielded SBS values higher than the bond strength (5.9 to 7.8 MPa) suggested for routine clinical treatment, indicating that orthodontic brackets can be successfully bonded with any of these self-etching adhesives.

Pseudopotential calculations of AlSb under pressure

Science.gov (United States)

Algarni, H.; Al-Hagan, O. A.; Bouarissa, N.; Khan, M. A.; Alhuwaymel, T. F.

2018-02-01

The dependence on hydrostatic pressure of the electronic and optical properties of zinc-blende AlSb semiconducting material in the pressure range of 0-20 kbar has been reported using a pseudopotential approach. At zero pressure, our findings showed that the electron and heavy hole effective masses are 0.11 and 0.38 m0, respectively. Moreover, our results yielded values of 3.3289 and 11.08 for refractive index and high frequency dielectric constant, respectively. These results are found to be in good accord with experiment. Upon compression, all physical parameters of interest showed a monotonic behavior. The pressure-induced energy shifts for the optical transition related to band-gaps indicated that AlSb remains an indirect (D-X) band-gap semiconductor at pressures from 0 to 20 kbar. The trend in all features of interest versus pressure has been presented and discussed. It is found that the lattice parameter is reduced from 0.61355 to 0.60705 nm when pressure is raised from 0 to 20 kbar. The present investigation may be useful for mid-infrared lasers applications, detectors and communication devices.

Mechanical, electronic, chemical bonding and optical properties of cubic BaHfO3: First-principles calculations

International Nuclear Information System (INIS)

Liu Qijun; Liu Zhengtang; Feng Liping; Tian Hao

2010-01-01

We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, mechanical, electronic, chemical bonding and optical properties of cubic BaHfO 3 . The calculated lattice parameter and independent elastic constants are in good agreement with previous theoretical and experimental work. The bulk, shear and Young's modulus, Poisson coefficient, compressibility and Lame constants are obtained using Voigt-Reuss-Hill method and the Debye temperature is estimated using Debye-Grueneisen model, which are consistent with previous results. Electronic and chemical bonding properties have been studied from the calculations of band structure, density of states and charge densities. Furthermore, in order to clarify the mechanism of optical transitions of cubic BaHfO 3 , the complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption efficient, loss function and complex conductivity function are calculated. Then, we have explained the origins of spectral peaks on the basis of the theory of crystal-field and molecular-orbital bonding.

Application of Ni(II-assisted peptide bond hydrolysis to non-enzymatic affinity tag removal.

Directory of Open Access Journals (Sweden)

Edyta Kopera

Full Text Available In this study, we demonstrate a non-enzymatic method for hydrolytic peptide bond cleavage, applied to the removal of an affinity tag from a recombinant fusion protein, SPI2-SRHWAP-His(6. This method is based on a highly specific Ni(II reaction with (S/TXHZ peptide sequences. It can be applied for the protein attached to an affinity column or to the unbound protein in solution. We studied the effect of pH, temperature and Ni(II concentration on the efficacy of cleavage and developed an analytical protocol, which provides active protein with a 90% yield and ∼100% purity. The method works well in the presence of non-ionic detergents, DTT and GuHCl, therefore providing a viable alternative for currently used techniques.

Insertion reactions into Pd[bond]O and Pd[bond]N bonds: preparation of alkoxycarbonyl, carbonato, carbamato, thiocarbamate, and thioureide complexes of palladium(II).

Science.gov (United States)

Ruiz, José; Martínez, M Teresa; Florenciano, Félix; Rodríguez, Venancio; López, Gregorio; Pérez, José; Chaloner, Penny A; Hitchcock, Peter B

2003-06-02

Mononuclear palladium hydroxo complexes of the type [Pd(N[bond]N)(C(6)F(5))(OH)] [(N[bond]N = 2,2'-bipyridine (bipy), 4,4'-dimethyl-2,2'-bipyridine (Me(2)bipy), 1,10-phenanthroline (phen), or N,N,N',N'-tetramethylethylenediamine (tmeda)] have been prepared by reaction of [Pd(N[bond]N)(C(6)F(5))(acetone)]ClO(4) with KOH in methanol. These hydroxo complexes react, in methanol, with CO (1 atm, room temperature) to yield the corresponding methoxycarbonyl complexes [Pd(N[bond]N)(C(6)F(5))(CO(2)Me)]. Similar alkoxycarbonyl complexes [Pd(N[bond]N)(C(6)F(5))(CO(2)R)] (N[bond]N = bis(3,5-dimethylpyrazol-1-yl)methane); R = Me, Et, or (i)Pr) are obtained when [Pd(N[bond]N)(C(6)F(5))Cl] is treated with KOH in the corresponding alcohol ROH and CO is bubbled through the solution. The reactions of [Pd(N[bond]N)(C(6)F(5))(OH)] (N[bond]N = bipy or Me(2)bipy) with CO(2), in tetrahydrofuran, lead to the formation of the binuclear carbonate complexes [(N[bond]N)(C(6)F(5))Pd(mu-eta(2)-CO(3))Pd(C(6)F(5))(N[bond]N)]. Complexes [Pd(N[bond]N)(C(6)F(5))(OH)] react in alcohol with PhNCS to yield the corresponding N-phenyl-O-alkylthiocarbamate complexes [Pd(N[bond]N)(C(6)F(5))[SC(OR)NPh

Isomer shifts and chemical bonding in crystalline Sn(II) and Sn(IV) compounds

International Nuclear Information System (INIS)

Terra, J.; Guenzburger, D.

1991-01-01

First-principles self-consistent Local Density calculations of the electronic structure of clusters representing Sn(II) (SnO, SnF 2 , SnS, SnSe) and Sn(IV) (SnO 2 , SnF 4 ) crystalline compounds were performed. Values of the electron density at the Sn nucleus were obtained and related to measured values of the Moessbauer Isomer Shifts reported in the literature. The nuclear parameter of 119 Sn derived was ΔR/R=(1.58±0.14)x10 -4 . The chemical bonding in the solids was analysed and related to the electron densities obtained. (author)

Comparison of shear bond strength of self-etch and self-adhesive cements bonded to lithium disilicate, enamel and dentin.

Science.gov (United States)

Naranjo, Jennifer; Ali, Mohsin; Belles, Donald

2015-11-01

Comparison of shear bond strength of self-etch and self-adhesive cements bonded to lithium disilicate, enamel and dentin. With several self-adhesive resin cements currently available, there is confusion about which product and technique is optimal for bonding ceramic restorations to teeth. The objective of this study was to compare the shear bond strength of lithium disilicate cemented to enamel and dentin using 5 adhesive cements. 100 lithium disilicate rods were pretreated with 5% hydrofluoric acid, silane, and cemented to 50 enamel and 50 dentin surfaces using five test cements: Variolink II (etch-and-rinse) control group, Clearfil Esthetic (two step self-etch), RelyX Unicem, SpeedCEM, and BifixSE (self-adhesive). All specimens were stored (37 degrees C, 100% humidity) for 24 hours before testing their shear bond strength using a universal testing machine (Instron). Debonded surfaces were observed under a low-power microscope to assess the location and type of failure. The highest bond strength for both enamel and dentin were recorded for Variolink II, 15.1MPa and 20.4MPa respectively, and the lowest were recorded for BifixSE, 0.6MPa and 0.9MPa respectively. Generally, higher bond strengths were found for dentin (7.4MPa) than enamel (5.3MPa). Tukey's post hoc test showed no significant difference between Clearfil Esthetic and SpeedCem (p = 0.059), Unicem and SpeedCem (p = 0.88), and Unicem and BifixSE (p = 0.092). All cements bonded better to lithium disilicate than to enamel or dentin, as all bond failures occurred at the tooth/adhesive interface except for Variolink II. Bond strengths recorded for self-adhesive cements were very low compared to the control "etch and rinse" and self-etch systems. Further improvements are apparently needed in self-adhesive cements for them to replace multistep adhesive systems. The use of conventional etch and rinse cements such as Veriolink II should be preferred for cementing all ceramic restorations over self-adhesive cements

Dielectric functions, pseudopotentials and applications to lattice dynamics

International Nuclear Information System (INIS)

Sinha, S.K.

1975-01-01

An attempt has been made to review the method of calculating the phonon spectra of crystals in terms of the basic electronic structure. Solids with defects, disordered solids and anharmonic effects have been excluded. The most general technique, viz. the Born-Oppenheimer perturbation theory has been discussed. The structure of the dynamic matrix has been discussed and the manifestations of the Fermi surface in the phonon spectrum explained. A pseudopotential concept for the free electron like metals has been justified and a brief account of these potentials from the point of view of the OPW method as well as from that of the phase shift analysis is included. The formalism of the basic results of the phenomenological dipolar models and their recent generalizations have been reviewed. It has pointed out that this could be derived from the microscopic theory by factorization approximation for the dielectric matrix, and the same method could lead even to more general models and the dielectric properties of the crystal could be obtained from such a microscopic theory. It is expected that the results may be applied to optical properties of the crystal. (K.B.)

Unsaturated b-ketoesters and their Ni(II, Cu(II and Zn(II complexes

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MUHAMMED BASHEER UMMATHUR

2009-03-01

Full Text Available A new series of b-ketoesters in which the keto group is attached to the olefinic linkage were synthesized by the reaction of methyl acetoacetate and aromatic aldehydes under specified conditions. The existence of these compounds predominantly in the intramolecularly hydrogen bonded enol form was well demonstrated from their IR, 1H-NMR and mass spectral data. Details on the formation of their [ML2] complexes with Ni(II, Cu(II and Zn(II and the nature of the bonding are discussed on the basis of analytical and spectral data.

The synthesis and properties of some organometallic compounds containing group IV (Ge, Sn)-group II (Zn, Cd) metal---metal bonds

NARCIS (Netherlands)

Des Tombe, F.J.A.; Kerk, G.J.M. van der; Creemers, H.M.J.C.; Carey, N.A.D.; Noltes, J.G.

1972-01-01

The reactions of triphenylgermane and triphenyltin hydride with coordinatively saturated organozinc or organocadmium compounds give organometallic complexes containing Group IV (Ge, Sn)-Group II(Zn, Cd) metal---metal bonds. The 2,2′-bipyridine complexes show solvent-dependent charge-transfer

Syntheses and characterizations of secondary Pb-O bonding supported Pb(II)-sulfonate complexes

Science.gov (United States)

Huang, Guo-Zhen; Zou, Xin; Zhu, Zhi-Biao; Deng, Zhao-Peng; Huo, Li-Hua; Gao, Shan

2018-06-01

The reaction of Pb(II) salts and mono- or disulfonates leads to the formation of eight new Pb(II)-mono/disulfonate complexes, [Pb(L1)(H2O)]2 (1), [Pb4(L2)2(AcO)2]n·5nH2O (2), [Pb(L3)(H2O)]2 (3), [Pb(HL4)(H2O)2]n·nH2O (4), [Pb(HL5)(H2O)2]n·2nH2O (5), [Pb(H2L6)(H2O)]n·nDMF·2nH2O (6), [Pb2(H3L7)4(H2O)6]·2H2O (7) and [Pb(H2L7)(H2O)]n·nH2O (8) (H2L1= 2-hydroxy-5-methyl-benzenesulfonic acid, H3L2= 2-hydroxyl-5-methyl- 1,3-benzenedisulfonic acid, H2L3= 2-hydroxy-5-nitro-benzenesulfonic acid, H3L4= 2-hydroxyl-5-bromo-1,3- benzenedisulfonic acid, H3L5= 2-hydroxyl-5-carboxyl-benzenesulfonic acid, H4L6= 2,5-dihydroxyl-3-carboxyl- benzenesulfonic acid, H4L7= 2,4-dihydroxyl-5-carboxyl-benzenesulfonic acid, DMF = N,N'-dimethyl-formamide, AcO- = acetate), which have been characterized by elemental analysis, IR, TG, PL, powder and single-crystal X-ray diffraction. In view of the primary Pb-O bonds, these eight complexes exhibit diverse dinuclear (1, 3 and 7), helical chain (4), wave-like chain (5), linear chain (6), zigzag chain (8) and layer structure (2), in which the Pb(II) cations present different hemi-directed geometries. Taking the secondary Pb-O bonds into account, chain structure for complex 7, layer motifs for complexes 1 and 3-6, as well as 3-D framework for complex 8 are observed with Pb(II) cations showing more intricate holo-directed geometries. The various coordination modes of these seven different mono/disulfonate anions are responsible for the formation of these multiple structures. Furthermore, the introduction of hydroxyl and carboxyl groups increases the coordination ability of sulfonate to the p-block metal cation. Luminescent analyses indicate that complex 7 presents purple emission at 395 nm at room temperature.

Madumycin II inhibits peptide bond formation by forcing the peptidyl transferase center into an inactive state

Energy Technology Data Exchange (ETDEWEB)

Osterman, Ilya A.; Khabibullina, Nelli F.; Komarova, Ekaterina S.; Kasatsky, Pavel; Kartsev, Victor G.; Bogdanov, Alexey A.; Dontsova, Olga A.; Konevega, Andrey L.; Sergiev, Petr V.; Polikanov, Yury S. (InterBioScreen); (UIC); (MSU-Russia); (Kurchatov)

2017-05-13

The emergence of multi-drug resistant bacteria is limiting the effectiveness of commonly used antibiotics, which spurs a renewed interest in revisiting older and poorly studied drugs. Streptogramins A is a class of protein synthesis inhibitors that target the peptidyl transferase center (PTC) on the large subunit of the ribosome. In this work, we have revealed the mode of action of the PTC inhibitor madumycin II, an alanine-containing streptogramin A antibiotic, in the context of a functional 70S ribosome containing tRNA substrates. Madumycin II inhibits the ribosome prior to the first cycle of peptide bond formation. It allows binding of the tRNAs to the ribosomal A and P sites, but prevents correct positioning of their CCA-ends into the PTC thus making peptide bond formation impossible. We also revealed a previously unseen drug-induced rearrangement of nucleotides U2506 and U2585 of the 23S rRNA resulting in the formation of the U2506•G2583 wobble pair that was attributed to a catalytically inactive state of the PTC. The structural and biochemical data reported here expand our knowledge on the fundamental mechanisms by which peptidyl transferase inhibitors modulate the catalytic activity of the ribosome.

High pressure stability analysis and chemical bonding of Ti{sub 1-x}Zr{sub x}N alloy: A first principle study

Energy Technology Data Exchange (ETDEWEB)

Chauhan, Mamta; Gupta, Dinesh C., E-mail: sosfizix@gmail.com, E-mail: mamta-physics@yahoo.co.in [Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior – 474 011 (India)

2016-05-23

First-principles pseudo-potential calculations have been performed to analyze the stability of Ti{sub 1-x}Zr{sub x}N alloy under high pressures. The first order phase transition from B1 to B2 phase has been observed in this alloy at high pressure. The variation of lattice parameter with the change in concentration of Zr atom in Ti{sub 1-x}Zr{sub x}N is also reported in both the phases. The calculations for density of states have been performed to understand the alloying effects on chemical bonding of Ti-Zr-N alloy.

Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

Science.gov (United States)

Petruzielo, F R; Toulouse, Julien; Umrigar, C J

2011-02-14

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

Non-bonding interactions and non-covalent delocalization effects play a critical role in the relative stability of group 12 complexes arising from interaction of diethanoldithiocarbamate with the cations of transition metals Zn(II), Cd(II), and Hg(II): a theoretical study.

Science.gov (United States)

Bahrami, Homayoon; Farhadi, Saeed; Siadatnasab, Firouzeh

2016-07-01

The chelating properties of diethanoldithiocarbamate (DEDC) and π-electron flow from the nitrogen atom to the sulfur atom via a plane-delocalized π-orbital system (quasi ring) was studied using a density functional theory method. The molecular structure of DEDC and its complexes with Zn(II), Cd(II), and Hg(II) were also considered. First, the geometries of this ligand and DEDC-Zn(II), DEDC-Cd(II), and DEDC-Hg(II) were optimized, and the formation energies of these complexes were then calculated based on the electronic energy, or sum of electronic energies, with the zero point energy of each species. Formation energies indicated the DEDC-Zn(II) complex as the most stable complex, and DEDC-Cd(II) as the least stable. Structural data showed that the N1-C2 π-bond was localized in the complexes rather than the ligand, and a delocalized π-bond over S7-C2-S8 was also present. The stability of DEDC-Zn(II), DEDC-Cd(II), and DEDC-Hg(II) complexes increased in the presence of the non-specific effects of the solvent (PCM model), and their relative stability did not change. There was π-electron flow or resonance along N1-C2-S7 and along S7-C2-S8 in the ligand. The π-electron flow or resonance along N1-C2-S7 was abolished when the metal interacted with sulfur atoms. Energy belonging to van der Waals interactions and non-covalent delocalization effects between the metal and sulfur atoms of the ligand was calculated for each complex. The results of nucleus-independent chemical shift (NICS) indicated a decreasing trend as Zn(II) Hg(II) for the aromaticity of the quasi-rings. Finally, by ignoring van der Waals interactions and non-covalent delocalization effects between the metal and sulfur atoms of the ligand, the relative stability of the complexes was changed as follows:[Formula: see text] Graphical Abstract Huge electronic cloud localized on Hg(II) in the Hg(II)-DEDC complex.

G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements

Energy Technology Data Exchange (ETDEWEB)

Silva, Cleuton de Souza [Instituto de Química, Universidade Estadual de Campinas, Barão Geraldo, P.O. Box 6154, 13083-970 Campinas, São Paulo (Brazil); Instituto de Ciências Exatas e Tecnologia, Universidade Federal do Amazonas, Campus de Itacoatiara, 69100-021 Itacoatiara, Amazonas (Brazil); Pereira, Douglas Henrique [Departamento de Ciências Exatas e Biotecnológicas, Universidade Federal do Tocantins, Campus de Gurupi, 77410-530 Gurupi, Tocantins (Brazil); Custodio, Rogério, E-mail: roger@iqm.unicamp.br [Instituto de Química, Universidade Estadual de Campinas, Barão Geraldo, P.O. Box 6154, 13083-970 Campinas, São Paulo (Brazil)

2016-05-28

The G4CEP composite method was developed from the respective G4 all-electron version by considering the implementation of compact effective pseudopotential (CEP). The G3/05 test set was used as reference to benchmark the adaptation by treating in this work atoms and compounds from the first and second periods of the periodic table, as well as representative elements of the third period, comprising 440 thermochemical data. G4CEP has not reached a so high level of accuracy as the G4 all-electron theory. G4CEP presented a mean absolute error around 1.09 kcal mol{sup −1}, while the original method presents a deviation corresponding to 0.83 kcal mol{sup −1}. The similarity of the optimized molecular geometries between G4 and G4CEP indicates that the core-electron effects and basis set adjustments may be pointed out as a significant factor responsible for the large discrepancies between the pseudopotential results and the experimental data, or even that the all-electron calculations are more efficient either in its formulation or in the cancellation of errors. When the G4CEP mean absolute error (1.09 kcal mol{sup −1}) is compared to 1.29 kcal mol{sup −1} from G3CEP, it does not seem so efficient. However, while the G3CEP uncertainty is ±4.06 kcal mol{sup −1}, the G4CEP deviation is ±2.72 kcal mol{sup −1}. Therefore, the G4CEP theory is considerably more reliable than any previous combination of composite theory and pseudopotential, particularly for enthalpies of formation and electron affinities.

Anion-selective interaction and colorimeter by an optical metalloreceptor based on ruthenium(II) 2,2'-biimidazole: hydrogen bonding and proton transfer.

Science.gov (United States)

Cui, Ying; Mo, Hao-Jun; Chen, Jin-Can; Niu, Yan-Li; Zhong, Yong-Rui; Zheng, Kang-Cheng; Ye, Bao-Hui

2007-08-06

A new anion sensor [Ru(bpy)2(H2biim)](PF6)2 (1) (bpy = 2,2'-bipyridine and H2biim = 2,2'-biimidazole) has been developed, in which the Ru(II)-bpy moiety acts as a chromophore and the H2biim ligand as an anion receptor via hydrogen bonding. A systematic investigation shows that 1 is an eligible sensor for various anions. It donates protons for hydrogen bonding to Cl-, Br-, I-, NO3-, HSO4-, H2PO4-, and OAc- anions and further actualizes monoproton transfer to the OAc- anion, changing color from yellow to orange brown. The fluoride ion has a high affinity toward the N-H group of the H2biim ligand for proton transfer, rather than hydrogen bonding, because of the formation of the highly stable HF2- anion, resulting in stepwise deprotonation of the two N-H fragments. These processes are signaled by vivid color changes from yellow to orange brown and then to violet because of second-sphere donor-acceptor interactions between Ru(II)-H2biim and the anions. The significant color changes can be distinguished visually. The processes are not only determined by the basicity of anion but also by the strength of hydrogen bonding and the stability of the anion-receptor complexes. The design strategy and remarkable photophysical properties of sensor 1 help to extend the development of anion sensors.

Insertion of molecular oxygen into a palladium(II) methyl bond: a radical chain mechanism involving palladium(III) intermediates.

Science.gov (United States)

Boisvert, Luc; Denney, Melanie C; Hanson, Susan Kloek; Goldberg, Karen I

2009-11-04

The reaction of (bipy)PdMe(2) (1) (bipy = 2,2'-bipyridine) with molecular oxygen results in the formation of the palladium(II) methylperoxide complex (bipy)PdMe(OOMe) (2). The identity of the product 2 has been confirmed by independent synthesis. Results of kinetic studies of this unprecedented oxygen insertion reaction into a palladium alkyl bond support the involvement of a radical chain mechanism. Reproducible rates, attained in the presence of the radical initiator 2,2'-azobis(2-methylpropionitrile) (AIBN), reveal that the reaction is overall first-order (one-half-order in both [1] and [AIBN], and zero-order in [O(2)]). The unusual rate law (half-order in [1]) implies that the reaction proceeds by a mechanism that differs significantly from those for organic autoxidations and for the recently reported examples of insertion of O(2) into Pd(II) hydride bonds. The mechanism for the autoxidation of 1 is more closely related to that found for the autoxidation of main group and early transition metal alkyl complexes. Notably, the chain propagation is proposed to proceed via a stepwise associative homolytic substitution at the Pd center of 1 with formation of a pentacoordinate Pd(III) intermediate.

Effects of moisture conditions of dental enamel surface on bond strength of brackets bonded with moisture-insensitive primer adhesive system.

Science.gov (United States)

Endo, Toshiya; Ozoe, Rieko; Sanpei, Sugako; Shinkai, Koichi; Katoh, Yoshiroh; Shimooka, Shohachi

2008-07-01

The purposes of this study were to evaluate the effects of different degrees of water contamination on the shear bond strength of orthodontic brackets bonded to dental enamel with a moisture-insensitive primer (MIP) adhesive system and to compare the modes of bracket/adhesive failure. A total of 68 human premolars were divided into four groups by primers and enamel surface conditions (desiccated, blot dry, and overwet). In group I, the hydrophobic Transbond XT primer adhesive system was used under desiccated conditions for bonding the brackets; in group II, the hydrophilic Transbond MIP adhesive system was used under desiccated conditions; in group III, the hydrophilic Transbond MIP adhesive system was used under blot dry conditions; and in group IV, the hydrophilic Transbond MIP adhesive system was used under overwet conditions. Shear bond strength was measured with a universal testing machine, and the mode of bracket/adhesive failure was determined according to the adhesive remnant index. The mean shear bond strengths were not significantly different among groups I, II, and III, and were higher than the clinically required range of 6 to 8 MPa. The mean shear bond strength achieved in group IV was significantly lower than that achieved in groups I, II, and III, and also lower than the clinically required values. Bond failure occurred at the enamel-adhesive interface more frequently in group IV than in groups I and III. To achieve clinically sufficient bond strengths with the hydrophilic MIP adhesive system, excess water should be blotted from the water-contaminated enamel surface.

Recent Advances in Adhesive Bonding - The Role of Biomolecules, Nanocompounds, and Bonding Strategies in Enhancing Resin Bonding to Dental Substrates.

Science.gov (United States)

Münchow, Eliseu A; Bottino, Marco C

2017-09-01

To present an overview on the main agents (i.e., biomolecules and nanocompounds) and/or strategies currently available to amplify or stabilize resin-dentin bonding. According to studies retrieved for full text reading (2014-2017), there are currently six major strategies available to overcome resin-dentin bond degradation: (i) use of collagen crosslinking agents, which may form stable covalent bonds with collagen fibrils, thus strengthening the hybrid layer; (ii) use of antioxidants, which may allow further polymerization reactions over time; (iii) use of protease inhibitors, which may inhibit or inactivate metalloproteinases; (iv) modification of the bonding procedure, which may be performed by using the ethanol wet-bonding technique or by applying an additional adhesive (hydrophobic) coating, thereby strengthening the hybrid layer; (v) laser treatment of the substrate prior to bonding, which may cause specific topographic changes in the surface of dental substrates, increasing bonding efficacy; and (vi) reinforcement of the resin matrix with inorganic fillers and/or remineralizing agents, which may positively enhance physico-mechanical properties of the hybrid layer. With the present review, we contributed to the better understanding of adhesion concepts and mechanisms of resin-dentin bond degradation, showing the current prospects available to solve that problematic. Also, adhesively-bonded restorations may be benefited by the use of some biomolecules, nanocompounds or alternative bonding strategies in order to minimize bond strength degradation.

Hydrothermal syntheses, characterizations and crystal structures of a new lead(II) carboxylate-phosphonate with a double layer structure and a new nickel(II) carboxylate-phosphonate containing a hydrogen-bonded 2D layer with intercalation of ethylenediamines

International Nuclear Information System (INIS)

Song, J.-L.; Mao, J.-G.; Sun, Y.-Q.; Zeng, H.-Y.; Kremer, R.K.; Clearfield, Abraham

2004-01-01

Hydrothermal reactions of N,N-bis(phosphonomethyl)aminoacetic acid (HO 2 CCH 2 N(CH 2 PO 3 H 2 ) 2 ) with metal(II) salts afforded two new metal carboxylate-phosphonates, namely, Pb 2 [O 2 CCH 2 N(CH 2 PO 3 )(CH 2 PO 3 H)]·H 2 O (1) and {NH 3 CH 2 CH 2 NH 3 }{Ni[O 2 CCH 2 N(CH 2 PO 3 H) 2 ](H 2 O) 2 } 2 (2). Among two unique lead(II) ions in the asymmetric unit of complex 1, one is five coordinated by five phosphonate oxygen atoms from 5 ligands, whereas the other one is five-coordinated by a tridentate chelating ligand (1 N and 2 phosphonate O atoms) and two phosphonate oxygen atoms from two other ligands. The carboxylate group of the ligand remains non-coordinated. The bridging of above two types of lead(II) ions through phosphonate groups resulted in a double layer with the carboxylate group of the ligand as a pendant group. These double layers are further interlinked via hydrogen bonds between the carboxylate groups into a 3D network. The nickel(II) ion in complex 2 is octahedrally coordinated by a tetradentate chelating ligand (two phosphonate oxygen atoms, one nitrogen and one carboxylate oxygen atoms) and two aqua ligands. These {Ni[O 2 CCH 2 N(CH 2 PO 3 H) 2 ][H 2 O] 2 } - anions are further interlinked via hydrogen bonds between non-coordinated phosphonate oxygen atoms to form a hydrogen bonded 2D layer. The 2H-protonated ethylenediamine cations are intercalated between two layers, forming hydrogen bonds with the non-coordinated carboxylate oxygen atoms. Results of magnetic measurements for complex 2 indicate that there is weak Curie-Weiss behavior with θ=-4.4 K indicating predominant antiferromagnetic interaction between the Ni(II) ions. Indication for magnetic low-dimension magnetism could not be detected

1D and 2D assembly structures by imidazole···chloride hydrogen bonds of iron(II) complexes [Fe(II)(HL(n-Pr))3]Cl·Y (HL(n-Pr) = 2-methylimidazol-4-yl-methylideneamino-n-propyl; Y = AsF6, BF4) and their spin states.

Science.gov (United States)

Fujinami, Takeshi; Nishi, Koshiro; Matsumoto, Naohide; Iijima, Seiichiro; Halcrow, Malcolm A; Sunatsuki, Yukinari; Kojima, Masaaki

2011-12-07

Two Fe(II) complexes fac-[Fe(II)(HL(n-Pr))(3)]Cl·Y (Y = AsF(6) (1) and BF(4) (2)) were synthesized, where HL(n-Pr) is 2-methylimidazole-4-yl-methylideneamino-n-propyl. Each complex-cation has the same octahedral N(6) geometry coordinated by three bidentate ligands and assumes facial-isomerism, fac-[Fe(II)(HL(n-Pr))(3)](2+) with Δ- and Λ-enantiomorphs. Three imidazole groups per Δ- or Λ-fac-[Fe(II)(HL(n-Pr))(3)](2+) are hydrogen-bonded to three Cl(-) ions or, from the viewpoint of the Cl(-) ion, one Cl(-) ion is hydrogen-bonded to three neighbouring fac-[Fe(II)(HL(n-Pr))(3)](2+) cations. The 3 : 3 NH···Cl(-) hydrogen bonds between Δ- or Λ-fac-[Fe(II)(HL(n-Pr))(3)](2+) and Cl(-) generate two kinds of assembly structures. The directions of the 3 : 3 NH···Cl(-) hydrogen bonds and hence the resulting assembly structures are determined by the size of the anion Y, though Y is not involved into the network structure and just accommodated in the cavity. Compound 1 has a 1D ladder structure giving a larger cavity, in which the Δ- and Λ-fac-[Fe(II)(HL(n-Pr))(3)](2+) enantiomorphs are bridged by two NH···Cl(-) hydrogen bonds. Compound 2 has a 2D network structure with a net unit of a cyclic trimer of {fac-[Fe(II)(HL(n-Pr))(3)](2+)···Cl(-)}(3) giving a smaller cavity, in which Δ- or Λ-fac-[Fe(II)(HL(n-Pr))(3)](2+) species with the same chirality are linked by NH···Cl(-) hydrogen bonds to give a homochiral 2D network structure. Magnetic susceptibility and Mössbauer spectral measurements demonstrated that compound 1 showed an abrupt one-step spin crossover with 4.0 K thermal hysteresis of T(c↓) = 125.5 K and T(c↑) = 129.5 K and compound 2 showed no spin transition and stayed in the high-spin state over the 5-300 K temperature range.

Valuing Euro rating-triggered step-up telecom bonds

NARCIS (Netherlands)

P. Houweling (Patrick); A.A. Mentink; A.C.F. Vorst (Ton)

2003-01-01

textabstractWe value rating-triggered step-up bonds with three methods: (i) the Jarrow, Lando and Turnbull (1997, JLT) framework, (ii) a similar framework using historical probabilities and (iii) as plain vanilla bonds. We find that the market seems to value single step-up bonds according to the JLT

Valuing Euro Rating-Triggered Step-Up Telecom Bonds

NARCIS (Netherlands)

P. Houweling (Patrick); A.A. Mentink; A.C.F. Vorst (Ton)

2003-01-01

textabstractWe value rating-triggered step-up bonds with three methods: (i) the Jarrow, Lando and Turnbull (1997, JLT) framework, (ii) a similar framework using historical probabilities and (iii) as plain vanilla bonds. We find that the market seems to value single step-up bonds according to the JLT

Reduction-oxidation Enabled Glass-ceramics to Stainless Steel Bonding Part II interfacial bonding analysis

Energy Technology Data Exchange (ETDEWEB)

Dai, Steve Xunhu [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2015-09-01

Among glass-ceramic compositions modified with a variety of oxidants (AgO, FeO, NiO, PbO, SnO, CuO, CoO, MoO₃ and WO₃) only CuO and CoO doped glass-ceramics showed existence of bonding oxides through reduction-oxidation (redox) at the GC-SS interface. The CuO-modified glass-ceramics demonstrate the formation of a continuous layer of strong bonding Cr₂O₃ at the interface in low partial oxygen (PO₂) atmosphere. However, in a local reducing atmosphere, the CuO is preferentially reduced at the surface of glass-ceramic rather than the GC-SS interface for redox. The CoO-modified glass-ceramics demonstrate improved GC-SS bonding. But the low mobility of Co⁺⁺ ions in the GC limited the amount of CoO that can diffuse to and participate in redox at the interface.

Atomic structures of Cd Te and Cd Se (110) surfaces

International Nuclear Information System (INIS)

Watari, K.; Ferraz, A.C.

1996-01-01

Results are reported based on the self-consistent density-functional theory, within the local-density approximation using ab-initio pseudopotentials of clean Cd Te and Cd Se (110) surfaces. We analyzed the trends for the equilibrium atomic structures, and the variations of the bond angles at the II-VI (110). The calculations are sensitive to the ionicity of the materials and the results are in agreement with the arguments which predict that the relaxed zinc-blend (110) surfaces should depend on ionicity. (author). 17 refs., 1 figs., 3 tabs

Evaluation of shear bond strength of orthodontic brackets bonded with nano-filled composites.

Science.gov (United States)

Chalipa, Javad; Akhondi, Mohammad Sadegh Ahmad; Arab, Sepideh; Kharrazifard, Mohammad Javad; Ahmadyar, Maryam

2013-09-01

The purpose of this study was to evaluate the shear bond strength (SBS) of orthodontic brackets bonded with two types of nano-composites in comparison to a conventional orthodontic composite. Sixty extracted human first premolars were randomly divided into 3 groups each containing 20 teeth. In group I, a conventional orthodontic composite (Transbond XT) was used to bond the brackets, while two nano-composites (Filtek TM Supreme XT and AELITE Aesthetic Enamel) were used in groups II and III respectively. The teeth were stored in distilled water at 37°C for 24 hours, thermocycled in distilled water and debonded with a universal testing machine at a crosshead speed of 1 mm/min. The adhesive remnant index (ARI) was also evaluated using a stereomicroscope. AELITE Aesthetic Enamel nano-composite revealed a SBS value of 8.44±2.09 MPa, which was higher than Transbond XT (6.91±2.13) and Filtek TM Supreme XT (6.04±2.01). Statistical analysis revealed a significant difference between groups II and III (P 0.05). Evaluation of ARI showed that Transbond XT left fewer adhesive remains on teeth after debonding. Results of this study indicate that the aforementioned nano-composites can be successfully used for bonding orthodontic brackets.

Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

International Nuclear Information System (INIS)

Mercero, Jose M.; Mujika, Jon I.; Matxain, Jon M.; Lopez, Xabier; Ugalde, Jesus M.

2003-01-01

A sequential ligand addition to the aluminum (III) cation has been studied using the B3LYP functional and a combined all-electron/pseudopotentials basis set. The aluminum complexes are compared with analogous magnesium (II) complexes. Different thermodynamical data, such as incremental binding energies, enthalpies, entropies and free energies, are presented for these addition reactions. While the magnesium (II) cation can only accommodate three negatively charged ligands, aluminum (III) accommodates four even after including bulk solvent effects. The main differences between both cations complexing with the neutral ligands, is that aluminum (III) is not able to form complexes with methanol until the number of methanol ligands is equal to 3. Magnesium (II) prefers to bind methanol and formamide when the number of ligands is small, while aluminum prefers formamide. For the largest complexes both cations prefer to bind water

Temperature dependence of the short-range order parameter and the concentration dependence of the order disorder temperature for Ni-Pt and Ni-Fe systems in the improved statistical pseudopotential approximation

International Nuclear Information System (INIS)

Khwaja, F.A.

1980-08-01

The calculations for the temperature dependence of the first shell short-range order (SRO) parameter for Ni 3 Fe using the cubic approximation of Tahir Kheli, and the concentration dependence of order-disorder temperature Tsub(c) for Ni-Fe and Ni-Pt systems using the linear approximation, have been carried out in the framework of pseudopotential theory. It is shown that the cubic approximation yields a good agreement between the theoretical prediction of the α 1 and the experimental data. Results for the concentration dependence of the Tsub(c) show that improvements in the statistical pseudo-potential approach are essential to achieve a good agreement with experiment. (author)

Study of the atomic ordering in the alloys Ni-Ir using diffuse X-ray scattering and pseudopotentials

International Nuclear Information System (INIS)

Abbas, T.

1982-06-01

Experiments were performed on the Ni-Ir alloys to measure the diffuse X-ray scattering intensity after annealing from high temperatures. It was established that the short-range order exists in these alloys when the samples are quenched from 1200 0 C and 1400 0 C. The ordering potentials for various concentrations of Ir in Ni were calculated using the pseudopotentials of Animalu. The method of incorporating the d electrons in the dielectric screening function was proposed. It was shown that the ordering potential is severely affected by the new type of screening. (author)

Evaluation of Shear Bond Strength of Orthodontic Brackets Bonded with Nano-filled Composites

Directory of Open Access Journals (Sweden)

Mohammad Sadegh Ahmad Akhoundi

2013-01-01

Full Text Available Objectives: The purpose of this study was to evaluate the shear bond strength (SBS of orthodontic brackets bonded with two types of nano-composites in comparison to a conventional orthodontic composite. Materials and Methods: Sixty extracted human first premolars were randomly divided into 3 groups each containing 20 teeth. In group I, a conventional orthodontic composite (Transbond XT was used to bond the brackets, while two nano-composites (Filtek TM Supreme XT and AELITE Aesthetic Enamel were used in groups II and III respectively. The teeth were stored in distilled water at 37°C for 24 hours, thermocycled in distilled water and debonded with a universal testing machine at a crosshead speed of 1 mm/min. The adhesive remnant index (ARI was also evaluated using a stereomicroscope. Results: AELITE Aesthetic Enamel nano-composite revealed a SBS value of 8.44±2.09 MPa, which was higher than Transbond XT (6.91± 2.13 and Filtek TM Supreme XT (6.04± 2.01. Statistical analysis revealed a significant difference between groups II and III (P 0.05. Evaluation of ARI showed that Transbond XT left fewer adhesive remains on teeth after debonding. Conclusion: Results of this study indicate that the aforementioned nano-composites can be successfully used for bonding orthodontic brackets.

Contact angle adjustment in equation-of-state-based pseudopotential model.

Science.gov (United States)

Hu, Anjie; Li, Longjian; Uddin, Rizwan; Liu, Dong

2016-05-01

The single component pseudopotential lattice Boltzmann model has been widely applied in multiphase simulation due to its simplicity and stability. In many studies, it has been claimed that this model can be stable for density ratios larger than 1000. However, the application of the model is still limited to small density ratios when the contact angle is considered. The reason is that the original contact angle adjustment method influences the stability of the model. Moreover, simulation results in the present work show that, by applying the original contact angle adjustment method, the density distribution near the wall is artificially changed, and the contact angle is dependent on the surface tension. Hence, it is very inconvenient to apply this method with a fixed contact angle, and the accuracy of the model cannot be guaranteed. To solve these problems, a contact angle adjustment method based on the geometry analysis is proposed and numerically compared with the original method. Simulation results show that, with our contact angle adjustment method, the stability of the model is highly improved when the density ratio is relatively large, and it is independent of the surface tension.

Simulated non-contact atomic force microscopy for GaAs surfaces based on real-space pseudopotentials

International Nuclear Information System (INIS)

Kim, Minjung; Chelikowsky, James R.

2014-01-01

We simulate non-contact atomic force microscopy (AFM) with a GaAs(1 1 0) surface using a real-space ab initio pseudopotential method. While most ab initio simulations include an explicit model for the AFM tip, our method does not introduce the tip modeling step. This approach results in a considerable reduction of computational work, and also provides complete AFM images, which can be directly compared to experiment. By analyzing tip-surface interaction forces in both our results and previous ab initio simulations, we find that our method provides very similar force profile to the pure Si tip results. We conclude that our method works well for systems in which the tip is not chemically active.

Effects of water on mortar-brick bond

NARCIS (Netherlands)

Groot, C.J.W.P.

1995-01-01

The quality of bond in masonry is, to a large extent, a function of the (i) the hydration conditions and (ii) the mortar composition of the mortar-brick interface. For insight into the effects of these parameters on bond performance it is essential to dispose of quantitative information about water

27 CFR 19.245 - Bonds and penal sums of bonds.

Science.gov (United States)

2010-04-01

...) Distiller The amount of tax on spirits produced during a period of 15 days $5,000 $100,000 (ii) Warehouseman... gallons ......do 5,000 50,000 (iii) Distiller and warehouseman The amount of tax on spirits produced... transit to bonded premises 10,000 200,000 (iv) Distiller and processor The amount of tax on spirits...

[Co(NH3)6]3[Cu4(OH)(CO3)8].2H2O--a new carbonato-copper(II) anion stabilized by extensive hydrogen bonding.

Science.gov (United States)

Abrahams, Brendan F; Haywood, Marissa G; Robson, Richard

2004-04-21

Addition of Co(NH3)6(3+) to aqueous solutions of Cu(II) in excess carbonate promotes the assembly of a new highly charged carbonato-copper(II) anion, [Cu4(OH)(CO3)8](9-), which contains an unusual mu4 hydroxo-bridged square Cu4 arrangement, stabilised in the crystal by no less than forty hydrogen bonds (< 3 Angstrom) to hexammine cations.

Shear strength of orthodontic bracket bonding with GIC bonding agent after the application of CPP-ACPF paste

Directory of Open Access Journals (Sweden)

Melisa Budipramana

2013-03-01

Full Text Available Background: White spot lesion is a major problem during fixed orthodontic treatment. This problem can be solved by minimizing white spot lesion before the treatment and using a fluoride-releasing bonding agent. The application of casein phosphopeptidesamorphous calcium phospate fluoride (CPP-ACPF paste as remineralization agent before treatment and GIC as orthodontic bonding agent is expected to overcome this problem as well as to strengthen GIC bonding. Purpose: To measure the shear strength of fix orthodontic appliance using GIC bonding with CPP-ACPF application prior treatment. Methods: In this study, 50 extracted premolars were randomly divided into 2 groups: group 1 as treatment group and group II as control group that was not given CPPACPF pretreatment. After having been cut and put into acrylic device, the samples in group I were given pretreatment with CPP-ACPF paste on enamel surface for 2 minutes twice a day as instructed in product label for 14 days. Orthodontic brackets were bonded with GIC bonding agent on all samples in both groups as instructed in product label. Then, the shear strength was measured by Autograph Shimatzu with crosshead speed 0.5 mm/minute. The data was analyzed with Independent t-test. Results: The mean shear bond strength in treatment group was 19.22 ± 4.04 MPa and in control group was 12.97 ± 3.97 MPa. Independent t-test analysis showed that there was a significant difference between treatment and control group (p<0.05. Conclusion: CPP-ACPF pretreatment could increase GIC orthodontic bonding shear strength.Latar belakang: Lesi putih karies merupakan masalah utama selama perawatan dengan peranti cekat ortodonti. Hal ini dapat diatasi dengan cara mengurangi lesi putih sebelum perawatan dengan menggunakan bahan bonding yang mengandung fluorida. Aplikasi pasta casein phosphopeptides-amorphous calcium phospate fluoride (CPP-ACPF sebagai bahan remineralisasi sebelum perawatan dan bahan bonding GIC diharapkan dapat

Specific-heat measurements in superconducting indium-thallium alloys and the pseudopotential form factor

International Nuclear Information System (INIS)

Munukutla, L.V.; Cappelletti, R.L.

1980-01-01

Normal-state specific heats between 1 and 4.4 K and superconducting transition temperatures of pure indium and In-Tl alloys have been measured. Excellent agreement with previous results was found. N/sub bs/(0) was extracted using our γ values and Dynes's lambda values and shows a large variation. The measured variation of lambda 2 > was also obtained from Dynes's results and found to be nearly linear in spite of the large variation of N/sub bs/(0). This is shown to be a consequence of the fact that the ratio of the calculated average screened pseudopotential form factor to electron density of states, 2 /sub s/>/N/sub bs/(0), is nearly constant across the alloy series for each element. No anomaly was found in the specific heat of In/sub 0.69/Tl/sub 0.31/ at the expected martensitic transition temperature

Effects of Li and Na intercalation on electronic, bonding and thermoelectric transport properties of MX{sub 2} (M = Ta; X = S or Se) dichalcogenides – Ab initio investigation

Energy Technology Data Exchange (ETDEWEB)

Meziane, Souheyr; Feraoun, Houda [Unité de Recherche Matériaux et Energies Renouvelables – URMER, Université de Tlemcen (Algeria); Ouahrani, Tarik [Laboratoire de Physique Théorique, Ecole Préparatoire en Sciences et Techniques, B.P. 230, 13000 Tlemcen (Algeria); Esling, Claude, E-mail: claude.esling@univ-lorraine.fr [Laboratoire d’Etude des Microstructures et de Mécanique des Matériaux, LEM3 UMR CNRS 7239, Université de Lorraine UL, Metz 57045 (France); Laboratoire d’Excellence “DAMAS”: Design of Metal Alloys for low-mAss Structures, Université de Lorraine – Metz, Ile du Saulcy, 57045 Metz Cedex 01 (France)

2013-12-25

Highlights: •Topological method is used to analyze the chemical bonding in Li(Na)TaX{sub 2} dichalcogenide compounds. •For the first time, Seebeck coefficient, electrical resistivity and thermal conductivity were estimated. •The best figure of merit is established for 2H-LiTaS{sub 2}. •Some new thermoelectric compounds are found. -- Abstract: Using the pseudo-potential method and semi-classical Boltzmann theory, electronic, chemical bonding and thermoelectric transport properties of sample and Li or Na intercalated Ta(S, Se){sub 2} dichalcogenides have been reported. The chemical bonding is studied using the Quantum Theory of Atoms in Molecules (QTAIM). Then, the Seebeck coefficient, electrical resistivity, electrical conductivity, thermal conductivity and figure of merit have been calculated in the temperature range 100–700 K. It was shown that the thermoelectric transport properties strongly depend on the Alkali metals doping and the two main structures 1T- or 2H- as well as the temperature. 2H-LiTaS{sub 2} have been selected as the best candidate for thermoelectrical applications with zT = 1.1.

Phase stability, physical properties of rhenium diboride under high pressure and the effect of metallic bonding on its hardness

International Nuclear Information System (INIS)

Zhong, Ming-Min; Kuang, Xiao-Yu; Wang, Zhen-Hua; Shao, Peng; Ding, Li-Ping; Huang, Xiao-Fen

2013-01-01

Highlights: •The transition pressure P t between the ReB 2 –ReB 2 and MoB 2 –ReB 2 phases is firstly determinate. •The single-bonded B–B feather remains in ReB 2 compounds. •A semiempirical method to evaluate the hardness of crystals with partial metallic bond is presented. •The large hardness (39.1 GPa) of ReB 2 –ReB 2 indicate that it is a superhard material. •The zigzag interconnected B–Re and B–B covalent bonds underlie the ultraincompressibilities. -- Abstract: Using first-principles calculations, the elastic constants, thermodynamic property and structural phase transition of rhenium diboride under pressure are investigated by means of the pseudopotential plane-waves method, as well as the effect of metallic bond on its hardness. Eight candidate structures of known transition-metal compounds are chosen to probe for rhenium diboride ReB 2 . The calculated lattice parameters are consistent with the experimental and theoretical values. Based on the third order Birch–Murnaghan equation of states, the transition pressure P t between the ReB 2 –ReB 2 and MoB 2 –ReB 2 phases is firstly determinate. Elastic constants, shear modulus, Young’s modulus, Poisson’s ratio and Debye temperature are derived. The single-bonded B–B feather remains in ReB 2 compounds. Furthermore, according to Mulliken overlap population analysis, a semiempirical method to evaluate the hardness of multicomponent crystals with partial metallic bond is presented. Both strong covalency and a zigzag topology of interconnected bonds underlie the ultraincompressibilities. In addition, the superior performance and large hardness (39.1 GPa) of ReB 2 –ReB 2 indicate that it is a superhard material

An in vitro Evaluation of Shear Bond Strength of Adhesive Precoated Brackets

Directory of Open Access Journals (Sweden)

A S Sibi

2014-01-01

Full Text Available Newer materials have been introduced in the field of orthodontics to improve clinical efficacy as well as to simplify the technique. In an effort to reduce the time and steps to bond orthodontic attachments, adhesive precoated (APC brackets were introduced. In this study, an attempt is made to evaluate the shear bond strength (SBS and debonding behavior of APC brackets compared with uncoated ceramic brackets. A total of 60 human premolar teeth were divided into two groups of 30 each, bonded with APC ceramic brackets and uncoated ceramic brackets. Group I bonded with APC brackets as prescribed by the manufacturers and group II was bonded with conventional bonding using Turbobond. After bonding, sthe samples were kept in distilled water at 37°C for 24 hours and a universal testing mechine was used to apply an occlusal shear force at a speed of 0.5 mm/min. The shear bond strength of the groups was compared using Student t-test and the debonding behavior were compared using Mann-Whitney′s U test. Mean shear bond strength and standard deviation of the groups were group I - 9.09 ± 2.5 MPa and group II - 12.95 ± 2.81 MPa. There were significant differences in bond strength observed between the two groups. The debonding behavior showed an adhesive remnant index score of 0.90 ± 0.08 for group I and 1.10 ± 0.04 for group II, which indicates there is significant difference between each other. When considering the values required for optimum bond strength, APC brackets in this study showed adequate bond strength and could be used for routine clinical use.

The structure and properties of vacancies in Si nano-crystals calculated by real space pseudopotential methods

International Nuclear Information System (INIS)

Beckman, S.P.; Chelikowsky, James R.

2007-01-01

The structure and properties of vacancies in a 2 nm Si nano-crystal are studied using a real space density functional theory/pseudopotential method. It is observed that a vacancy's electronic properties and energy of formation are directly related to the local symmetry of the vacancy site. The formation energy for vacancies and Frenkel pair are calculated. It is found that both defects have lower energy in smaller crystals. In a 2 nm nano-crystal the energy to form a Frenkel pair is 1.7 eV and the energy to form a vacancy is no larger than 2.3 eV. The energy barrier for vacancy diffusion is examined via a nudged elastic band algorithm

Ceramic (Feldspathic & IPS Empress II) vs. laboratory composite (Gradia) veneers; a comparison between their shear bond strength to enamel; an in vitro study.

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Nikzad, S; Azari, Abbas; Dehgan, S

2010-07-01

Patient demand for aesthetic dentistry is steadily growing. Laminates and free metal restorations have evolved in an attempt to overcome the invasiveness nature of full veneer restorations. Although many different materials have been used for making these restorations, there is no single material that fits best for all purposes. Two groups of ceramic material (Feldspathic and IPS Empress II) and one group of laboratory composite (Gradia) discs (10 discs in each group; 4 mm in diameter and 2 mm in thickness) were prepared according to the manufacturer's instruction. The surface of ceramic discs were etched and silanized. In Gradia group, liquid primer was applied on composite surfaces. Thirty freshly extracted sound human molars and premolars were randomly divided into three groups. The enamel surface of each tooth was slightly flattened (0.3 mm) on the buccal or lingual side and then primed and cemented to the prepared discs with the aid of a dental surveyor. The finishing specimens were thermocycled between 5 degrees C and 55 degrees C for 2500 cycles and then prepared for shear bond strength testing. The resulting data were analyzed by one-way anova and Tukey HSD test. The fractured surfaces of each specimen were inspected by means of stereomicroscope and SEM. There is significant difference between the bond strength of materials tested. The mean bond strengths obtained with Feldspathic ceramic, IPS Empress II and Gradia were 33.10 +/- 4.31 MPa, 26.04 +/- 7.61 MPa and 14.42 +/- 5.82 MPa, respectively. The fracture pattern was mainly mixed for ceramic groups. More scientific evidence needed for standardization of bonding protocols.

Scalable real space pseudopotential density functional codes for materials in the exascale regime

Science.gov (United States)

Lena, Charles; Chelikowsky, James; Schofield, Grady; Biller, Ariel; Kronik, Leeor; Saad, Yousef; Deslippe, Jack

Real-space pseudopotential density functional theory has proven to be an efficient method for computing the properties of matter in many different states and geometries, including liquids, wires, slabs, and clusters with and without spin polarization. Fully self-consistent solutions using this approach have been routinely obtained for systems with thousands of atoms. Yet, there are many systems of notable larger sizes where quantum mechanical accuracy is desired, but scalability proves to be a hindrance. Such systems include large biological molecules, complex nanostructures, or mismatched interfaces. We will present an overview of our new massively parallel algorithms, which offer improved scalability in preparation for exascale supercomputing. We will illustrate these algorithms by considering the electronic structure of a Si nanocrystal exceeding 104 atoms. Support provided by the SciDAC program, Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-FG02-12ER4 (Berkeley).

The influence of salivary contamination on shear bond strength of dentin adhesive systems.

Science.gov (United States)

Park, Jeong-won; Lee, Kyung Chae

2004-01-01

This study evaluated the influence of salivary contamination during dentin bonding procedures on shear bond strength and investigated the effect of contaminant-removing treatments on the recovery of bond strength for two dentin bonding agents. One hundred and ten human molars were embedded in cylindrical molds with self-curing acrylic resin. The occlusal dentin surface was exposed by wet grinding with #800 silicon carbide abrasive paper. The teeth were divided into five groups for One-step (OS) (BISCO, Inc) and six groups for Clearfil SE Bond (SE) (Kuraray Co, Ltd, Osaka, Japan). For One-step, the grinding surface was treated with 32% phosphoric acid; BAC (BISCO Inc) and divided into five groups: OS control group (uncontaminated), OS I (salivary contamination, blot dried), OS II (salivary contamination, completely dried), OS III (salivary contamination, wash and blot dried) and OS IV (salivary contamination, re-etching for 10 seconds, wash and blot dried). For SE bond, the following surface treatments were done: SE control group (primer applied to the fresh dentin surface), SE I (after salivary contamination, primer applied), SE II (primer, salivary contamination, dried), SE III (primer, salivary contamination, wash and dried), SE IV (after procedure of SE II, re-application of primer) and SE V (after procedure of SE III, re-application of primer). Each bonding agent was applied and light cured for 10 seconds. Clearfil AP-X (Kuraray Co, Ltd) composite was packed into the Ultradent mount jig mold and light cured for 40 seconds. The bonded specimens were stored for 24 hours in a 37 degrees C waterbath. The shear bond strengths were measured using an Instron testing machine (Model 4202, Instron Corp). The data for each group were subjected to one-way ANOVA followed by the Newman-Keuls test to make comparisons among the groups. The results were as follows: In the One-step groups, the OS II group showed statistically significant lower shear bond strength than the OS

Study of Thermodynamics of Liquid Noble-Metals Alloys Through a Pseudopotential Theory

International Nuclear Information System (INIS)

Vora, Aditya M.

2010-01-01

The Gibbs-Bogoliubov (GB) inequality is applied to investigate the thermodynamic properties of some equiatomic noble metal alloys in liquid phase such as Au-Cu, Ag-Cu, and Ag-Au using well recognized pseudopotential formalism. For description of the structure, well known Percus-Yevick (PY) hard sphere model is used as a reference system. By applying a variation method the best hard core diameters have been found which correspond to minimum free energy. With this procedure the thermodynamic properties such as entropy and heat of mixing have been computed. The influence of local field correction function viz; Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F), and Sarkar et al. (S) is also investigated. The computed results of the excess entropy compares favourably in the case of liquid alloys while the agreement with experiment is poor in the case of heats of mixing. This may be due to the sensitivity of the heats of mixing with the potential parameters and the dielectric function. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Tensile bond strength of hydroxyethyl methacrylate dentin bonding agent on dentin surface at various drying techniques

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Kun Ismiyatin

2010-06-01

Full Text Available Background: There are several dentin surface drying techniques to provide a perfect resin penetration on dentin. There are two techniques which will be compared in this study. The first technique was by rubbing dentin surface gently using cotton pellet twice, this technique is called blot dry technique. The second technique is by air blowing dentin surface for one second and continued by rubbing dentin surface gently using moist cotton. Purpose: This experiment was aimed to examine the best dentin surface drying techniques after 37% phosphoric acid etching to obtain the optimum tensile bond strength between hydroxyethyl methacrylate (HEMA and dentin surface. Method: Bovine teeth was prepared flat to obtain the dentin surface and than was etched using 37% phosphoric acid for 15 seconds. After etching the dentin was cleaned using 20 cc plain water and dried with blot dry techniques (group I, or dried with air blow for one second (group II, or dried with air blow for one second, and continued with rubbing gently using moist cotton pellet (group III, and without any drying as control group (group IV. After these drying, the dentin surfaces were applied with resin dentin bonding agent and put into plunger facing the composite mould. The antagonist plunger was filled with composite resin. After 24 hours, therefore bond strength was measured using Autograph. Result: Data obtained was analyzed using One-Way ANOVA with 95% confidence level and continued with LSD test on p≤0.05. The result showed that the highest tensile bond strength was on group I, while the lowest on group IV. Group II and IV, III and IV, II and III did not show signigicant difference (p>0.05. Conclusion: Dentin surface drying techniques through gentle rubbing using cotton pellet twice (blot dry technique gave the greatest tensile bond strength.Latar belakang masalah: Tehnik pengeringan permukaan dentin agar resin dapat penetrasi dengan sempurna adalah dengan cara pengusapan secara

Effects of blood contamination on resin-resin bond strength.

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Eiriksson, Sigurdur O; Pereira, Patricia N R; Swift, Edward J; Heymann, Harald O; Sigurdsson, Asgeir

2004-02-01

Incremental placement and curing of resin composites has been recommended. However, this requires longer operating time, and therefore, increased risk of contamination. The purpose of this study was to evaluate the effects of blood contamination on microtensile bond strengths (microTBS) between resin interfaces and to determine the best decontamination method to re-establish the original resin-resin bond strength. The top surfaces of 64, 4-mm composite blocks (Z-250, Renew, APX, Pertac II) were untreated as the control, or were treated as follows: blood applied and dried on the surface (Treatment 1), blood applied, rinsed, dried (Treatment 2), blood applied, rinsed, and an adhesive applied (Single Bond, One-Step, Clearfil SE, Prompt L-Pop) (Treatment 3). Fresh composite was applied and light-cured in 2-mm increments. After 24 h storage in water, the specimens were sectioned into 0.7-mm thick slabs, trimmed to a cross-sectional area of 1 mm(2), and loaded to failure at a crosshead speed of 1 mm/min using an Instron universal testing machine. Data were analyzed using two-way ANOVA and Fisher's PLSD test (pcontamination resulted in resin-resin bond strengths of only 1.0-13.1 MPa. Rinsing raised bond strengths to over 40 MPa for each material. Use of an adhesive further increased bond strengths except for Pertac II. Rinsing blood from contaminated surfaces increases the resin-resin bond strength significantly and the application of an appropriate adhesive increases the bond strength to control levels.

Ruthenium(II)-catalyzed synthesis of pyrrole- and indole-fused isocoumarins by C-H bond activation in DMF and water

Digital Repository Service at National Institute of Oceanography (India)

Singh, K.S.; Sawant, S.G.; Dixneuf, P.H.

stream_size 26907 stream_content_type text/plain stream_name ChemCatChem_8_1046a.pdf.txt stream_source_info ChemCatChem_8_1046a.pdf.txt Content-Encoding UTF-8 Content-Type text/plain; charset=UTF-8 Author version...: ChemCatChem, vol.8(6); 2016; 1046-1050 Ruthenium(II) catalysed synthesis of pyrrole and indole fused isocoumarins via C-H bond activation in DMF and water† Keisham S. Singh*,a Sneha G. Sawanta, Pierre H. Dixneuf*,b Abstract: Pyrrole and indole...

Tensile bond strength of metal bracket bonding to glazed ceramic surfaces with different surface conditionings.

Science.gov (United States)

Akhoundi, Ms Ahmad; Kamel, M Rahmati; Hashemi, Sh Mahmood; Imani, M

2011-01-01

The objective of this study was to compare the tensile bond strength of metal brackets bonding to glazed ceramic surfaces using three various surface treatments. Forty two glazed ceramic disks were assigned to three groups. In the first and second groups the specimens were etched with 9.5% hydrofluoric acid (HFA). Subsequently in first group, ceramic primer and adhesive were applied, but in second group a bonding agent alone was used. In third group, specimens were treated with 35% phosphoric acid followed by ceramic primer and adhesive application. Brackets were bonded with light cure composites. The specimens were stored in distilled water in the room temperature for 24 hours and thermocycled 500 times between 5°C and 55°C. The universal testing machine was used to test the tensile bond strength and the adhesive remenant index scores between three groups was evaluated. The data were subjected to one-way ANOVA, Tukey and Kruskal-Wallis tests respectively. The tensile bond strength was 3.69±0.52 MPa forfirst group, 2.69±0.91 MPa for second group and 3.60±0.41 MPa for third group. Group II specimens showed tensile strength values significantly different from other groups (Ptensile bond strength.

Synthesis, Characterization, and Biological Activity of Mn(II, Fe(II, Co(II, Ni(II, Cu(II, Zn(II, and Cd(II Complexes of N-Thiophenoyl-N′-Phenylthiocarbohydrazide

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M. Yadav

2013-01-01

Full Text Available Mn(II, Fe(II, Co(II, Ni(II, Cu(II, Zn(II, and Cd(II complex of N-thiophenoyl -N′-phenylthiocarbohydrazide (H2 TPTH have been synthesized and characterized by elemental analysis, magnetic susceptibility measurements, infrared, NMR, electronic, and ESR spectral studies. The complexes were found to have compositions [Mn(H TPTH2], [Co(TPTH (H2O2], [Ni(TPTH (H2O2], [Cu(TPTH], [Zn(H TPTH], [Cd(H TPTH2], and [Fe(H TPTH2(EtOH]. The magnetic and electronic spectral studies suggest square planar geometry for [Cu(TPTH], tetrahedral geometry for [Zn(TPTH] and [Cd(H TPTH2], and octahedral geometry for rest of the complexes. The infrared spectral studies of the 1 : 1 deprotonated complexes suggest bonding through enolic oxygen, thiolato sulfur, and both the hydrazinic nitrogens. Thus, H2TPTH acts as a binegative tetradentate ligand. H2 TPTH and its metal complexes have been screened against several bacteria and fungi.

Intra-/Intermolecular Bifurcated Chalcogen Bonding in Crystal Structure of Thiazole/Thiadiazole Derived Binuclear (DiaminocarbenePdII Complexes

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Alexander S. Mikherdov

2018-02-01

Full Text Available The coupling of cis-[PdCl2(CNXyl2] (Xyl = 2,6-Me2C6H3 with 4-phenylthiazol-2-amine in molar ratio 2:3 at RT in CH2Cl2 leads to binuclear (diaminocarbenePdII complex 3c. The complex was characterized by HRESI+-MS, 1H NMR spectroscopy, and its structure was elucidated by single-crystal XRD. Inspection of the XRD data for 3c and for three relevant earlier obtained thiazole/thiadiazole derived binuclear diaminocarbene complexes (3a EYOVIZ; 3b: EYOWAS; 3d: EYOVOF suggests that the structures of all these species exhibit intra-/intermolecular bifurcated chalcogen bonding (BCB. The obtained data indicate the presence of intramolecular S•••Cl chalcogen bonds in all of the structures, whereas varying of substituent in the 4th and 5th positions of the thiazaheterocyclic fragment leads to changes of the intermolecular chalcogen bonding type, viz. S•••π in 3a,b, S•••S in 3c, and S•••O in 3d. At the same time, the change of heterocyclic system (from 1,3-thiazole to 1,3,4-thiadiazole does not affect the pattern of non-covalent interactions. Presence of such intermolecular chalcogen bonding leads to the formation of one-dimensional (1D polymeric chains (for 3a,b, dimeric associates (for 3c, or the fixation of an acetone molecule in the hollow between two diaminocarbene complexes (for 3d in the solid state. The Hirshfeld surface analysis for the studied X-ray structures estimated the contributions of intermolecular chalcogen bonds in crystal packing of 3a–d: S•••π (3a: 2.4%; 3b: 2.4%, S•••S (3c: less 1%, S•••O (3d: less 1%. The additionally performed DFT calculations, followed by the topological analysis of the electron density distribution within the framework of Bader’s theory (AIM method, confirm the presence of intra-/intermolecular BCB S•••Cl/S•••S in dimer of 3c taken as a model system (solid state geometry. The AIM analysis demonstrates the presence of appropriate bond critical points for these

Relationship between thin-film bond strength as measured by a scratch test, and indentation hardness for bonding agents.

Science.gov (United States)

Kusakabe, Shusuke; Rawls, H Ralph; Hotta, Masato

2016-03-01

To evaluate thin-film bond strength between a bonding agent and human dentin, using a scratch test, and the characteristics and accuracy of measurement. One-step bonding agents (BeautiBond; Bond Force; Adper Easy Bond; Clearfil tri-S Bond) and two-step bonding agents (Cleafil SE Bond; FL-Bond II) were investigated in this study. Flat dentin surfaces were prepared for extracted human molars. The dentin surfaces were ground and bonding agents were applied and light cured. The thin-film bond strength test of the specimens was evaluated by the critical load at which the coated bonding agent failed and dentin appeared. The scratch mark sections were then observed under a scanning electron microscope. Indentation hardness was evaluated by the variation in depth under an applied load of 10gf. Data were compared by one-way ANOVA with the Scheffé's post hoc multiple comparison test (pstrength and indentation hardness were analyzed using analysis of correlation and covariance. The thin-film bond strength of two-step bonding agents were found to be significantly higher than that of one-step bonding agents with small standard deviations. Scratch marks consistently showed adhesive failure in the vicinity of the bonding agent/dentin interface. The indentation hardness showed a trend that two-step bonding agents have greater hardness than one-step bonding agents. A moderately significant correlation (r(2)=0.31) was found between thin-film bond strength and indentation hardness. Thin-film bond strength test is a valid and reliable means of evaluating bond strength in the vicinity of the adhesive interface and is more accurate than other methods currently in use. Further, the thin-film bond strength is influenced by the hardness of the cued bonding agent. Copyright © 2015 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Experimental studies on the nature of bonding of DNA/bipyridyl-(ethylenediamine)platinum(II) and DNA/netropsin complexes in solution and oriented wet-spun films

Science.gov (United States)

Marlowe, R. L.; Szabo, A.; Lee, S. A.; Rupprecht, A.

2002-03-01

The stability of complexes of NaDNA with bipyridyl-(ethylenediamine)platinum(II) (abbreviated [(bipy)Pt(en)]) and with netropsin has been studied using two techniques: (i) ultraviolet melting experiments were done on NaDNA/[(bipy)Pt(en)], showing that the [(bipy)Pt(en)] ligand stabilizes the DNA double helix structure; and (ii) swelling measurements (via optical microscopy) as a function of relative humidity were done on wet-spun oriented films of NaDNA/[(bipy)Pt(en)] and of NaDNA/netropsin. The swelling data shows that an irreversible transition of the films occurs at high relative humidity, first for the NaDNA/netropsin, then for pure NaDNA, and lastly for the NaDNA/[(bipy)Pt(en)]. These results are indicative that the [(bipy)Pt(en)] complex stabilizes the intermolecular bonds which mediate the film swelling characteristics. A model is suggested for the binding of [(bipy)Pt(en)] to DNA to explain why the swelling experiments show this ligand as increasing the intermolecular bond strength between the DNA double helices, while netropsin decreases this degree of stabilization.

Is the Effect of Postpartum Depression on Mother-Infant Bonding Universal?

Science.gov (United States)

Badr, Lina Kurdahi; Ayvazian, Nelly; Lameh, Salma; Charafeddine, Lama

2018-05-01

Although the negative consequences of maternal depression on infants has been documented in several Western societies, similar studies have not been conducted in Middle-Eastern countries where cultural norms and traditions may differ. The main objective of this study was to determine the risk factors for postpartum depression (PPD) and its relationship to mother -infant bonding in a Lebanese population. One hundred and fifty participants were administered the Edinburgh Postpartum Depression Scale (EPDS), and the social support scale at 2-3 days postpartum. At 10-12 weeks mother-infant bonding using the Postpartum Bonding Questionnaire (PBQ) and depression using the Beck Inventory (BDI-II) were assessed during a telephone interview. The prevalence of depression was 19% with an average score of 10.9 ± 6.02 on the EPDS. At 10-12 weeks 2.7% of the whole sample was depressed with an average score of 18.60 ± 16.87 on the BDI-II. Risk factors of PPD on the EPDS were; history of alcohol use, complications during pregnancy, not a good marital relationship, baby admitted to an intensive care unit, history of depression and low social support. Risk factors for impaired bonding were age, history of depression, BDI-II scores above 20 and low social support. The multiple regression analysis found that impaired bonding was associated with older age, history of depression and low social support, which explained 39% of the variance, F = 7.12, p = 0.02. The prevalence of PPD was higher than previously reported at day 2-3 post-delivery, but lower at 10-12 weeks postpartum. Impaired mother- infant bonding was associated older mothers, history of depression, low social support and BDI-II scores above 20 which should alert practitioner to assessing these factors in post-partum mothers. Copyright © 2018. Published by Elsevier Inc.

Effect of Different Anti-Oxidants on Shear Bond Strength of Composite Resins to Bleached Human Enamel

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Saladi, Hari Krishna; Bollu, Indira Priyadarshini; Burla, Devipriya; Ballullaya, Srinidhi Vishnu; Devalla, Srihari; Maroli, Sohani; Jayaprakash, Thumu

2015-01-01

Introduction The bond strength of the composite to the bleached enamel plays a very important role in the success and longevity of an aesthetic restoration. Aim The aim of this study was to compare and evaluate the effect of Aloe Vera with 10% Sodium Ascorbate on the Shear bond strength of composite resin to bleached human enamel. Materials and Methods Fifty freshly extracted human maxillary central incisors were selected and divided into 5 groups. Group I and V are unbleached and bleached controls groups respectively. Group II, III, IV served as experimental groups. The labial surfaces of groups II, III, IV, V were treated with 35% Carbamide Peroxide for 30mins. Group II specimens were subjected to delayed composite bonding. Group III and IV specimens were subjected to application of 10% Sodium Ascorbate and leaf extract of Aloe Vera following the Carbamide Peroxide bleaching respectively. Specimens were subjected to shear bond strength using universal testing machine and the results were statistically analysed using ANOVA test. Tukey (HSD) Honest Significant Difference test was used to comparatively analyse statistical differences between the groups. A p-value <0.05 is taken as statistically significant. Results The mean shear bond strength values of Group V showed significantly lower bond strengths than Groups I, II, III, IV (p-value <0.05). There was no statistically significant difference between the shear bond strength values of groups I, II, III, IV. Conclusion Treatment of the bleached enamel surface with Aloe Vera and 10% Sodium Ascorbate provided consistently better bond strength. Aloe Vera may be used as an alternative to 10% Sodium Ascorbate. PMID:26674656

In vitro Comparative Evaluation of Tensile Bond Strength of 6(th), 7(th) and 8(th) Generation Dentin Bonding Agents.

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Kamble, Suresh S; Kandasamy, Baburajan; Thillaigovindan, Ranjani; Goyal, Nitin Kumar; Talukdar, Pratim; Seal, Mukut

2015-05-01

Newer dentin bonding agents were developed to improve the quality of composite restoration and to reduce time consumption in its application. The aim of the present study was to evaluate tensile bond strength of 6(th), 7(th) and 8(th) generation bonding agents by in vitro method. Selected 60 permanent teeth were assigned into 20 in each group (Group I: 6(th) generation bonding agent-Adper SE plus 3M ESPE, Group II: 7(th) generation bonding agent-G-Bond GC Corp Japan and Group III: 8(th) generation dentin adhesives-FuturaBond, DC, Voco, Germany). With high-speed diamond disc, coronal dentin was exposed, and selected dentin bonding agents were applied, followed by composite restoration. All samples were saved in saline for 24 h and tensile bond strength testing was done using a universal testing machine. The obtained data were tabulated and statistically analyzed using ANOVA test. The tensile bond strength readings for 6(th) generation bonding agent was 32.2465, for 7(th) generation was 31.6734, and for 8(th)-generation dentine bonding agent was 34.74431. The highest tensile bond strength was seen in 8(th) generation bonding agent compared to 6(th) and 7(th) generation bonding agents. From the present study it can be conclude that 8(th) generation dentine adhesive (Futura DC, Voco, Germany) resulted in highest tensile bond strength compared to 6(th) (Adper SE plus, 3M ESPE) and 7(th) generation (G-Bond) dentin bonding agents.

Bifunctional RuII -Complex-Catalysed Tandem C-C Bond Formation: Efficient and Atom Economical Strategy for the Utilisation of Alcohols as Alkylating Agents.

Science.gov (United States)

Roy, Bivas Chandra; Chakrabarti, Kaushik; Shee, Sujan; Paul, Subhadeep; Kundu, Sabuj

2016-12-12

Catalytic activities of a series of functional bipyridine-based Ru II complexes in β-alkylation of secondary alcohols using primary alcohols were investigated. Bifunctional Ru II complex (3 a) bearing 6,6'-dihydroxy-2,2'-bipyridine (6DHBP) ligand exhibited the highest catalytic activity for this reaction. Using significantly lower catalyst loading (0.1 mol %) dehydrogenative carbon-carbon bond formation between numerous aromatic, aliphatic and heteroatom substituted alcohols were achieved with high selectivity. Notably, for the synthesis of β-alkylated secondary alcohols this protocol is a rare one-pot strategy using a metal-ligand cooperative Ru II system. Remarkably, complex 3 a demonstrated the highest reactivity compared to all the reported transition metal complexes in this reaction. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Cu(II) salen complex with propylene linkage: An efficient catalyst in the formation of Csbnd X bonds (X = N, O, S) and biological investigations

Science.gov (United States)

Azam, Mohammad; Dwivedi, Sourabh; Al-Resayes, Saud I.; Adil, S. F.; Islam, Mohammad Shahidul; Trzesowska-Kruszynska, Agata; Kruszynski, Rafal; Lee, Dong-Ung

2017-02-01

The catalytic property of a mononuclear Cu(II) salen complex in Chan-Lam coupling reaction with phenyl boronic acid at room temperature is reported. The studied complex is found to be potential catalyst in the preparation of carbon-heteroatom bonds with excellent yields. The studied Cu(II) salen complex is monoclinic with cell parameters, a = 9.6807(5) (α 90°), (b = 17.2504(8) (β 112.429 (2), c = 11.1403 (6) (γ = 90°), and has distorted square planar environment around Cu(II) ion. Furthermore, there is no π⋯π interactions in the reported complex due to large distance between the centroid of aromatic rings. In addition, DNA binding study of Cu(II) salen complex by fluorescence and absorption spectroscopy is also reported. Moreover, the reported Cu(II) salen complex exhibits significant anticancer activity against MCF-7 cancer cell lines, and displays potential antimicrobial biofilm activity against P. aeruginosa, suggesting antimicrobial biofilm an important tool for suppression of resistant infections caused by P. aeruginosa.

Comparison of the tensile bond strength of high-noble, noble, and base metal alloys bonded to enamel.

Science.gov (United States)

Sen, D; Nayir, E; Pamuk, S

2000-11-01

Although the bond strengths of various resin composite luting materials have been reported in the literature, the evaluation of these systems with various cast alloys of different compositions has not been completely clarified. To evaluate the tensile bond strength of sandblasted high-noble, noble, and base metal alloys bonded to etched enamel by 2 different bonding agents of different chemical composition: Panavia-Ex (BIS-GMA) and Super-Bond (4-META acrylic). Flat enamel surfaces were prepared on buccal surfaces of 60 extracted noncarious human incisors. Teeth were divided into 3 groups of 20 each. Twenty circular disks of 5 mm diameter were prepared for casting for each group. Group I was cast with a high-noble, group II with a noble, and group III with a base metal alloy. The surfaces of the disks were sandblasted with 250 microm Al(2)O(3). Ten disks of each group were bonded to exposed enamel surfaces with Super-Bond and 10 disks with Panavia-Ex as recommended by the manufacturer. The tensile bond strength was measured with an Instron universal testing machine with a crosshead speed of 0.5 mm/min until failure occurred. Two-way ANOVA was used to evaluate the results. The differences in bond strengths of Super-Bond and Panavia-Ex with different alloys were not significant. The highest bond strengths were obtained in base metal alloys, followed by noble and high-noble alloys. These results were significant. Panavia-Ex and Super-Bond exhibited comparable tensile bond strengths. For both luting agents, the highest bond strengths were achieved with base metal alloys and the lowest with high-noble alloys.

Tensile Bond Strength of Metal Bracket Bonding to Glazed Ceramic Surfaces With Different Surface Conditionings

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M. Imani

2011-12-01

Full Text Available Objective: The objective of this study was to compare the tensile bond strength of metal brackets bonding to glazed ceramic surfaces using three various surface treatments.Materials and Methods: Forty two glazed ceramic disks were assigned to three groups. In the first and second groups the specimens were etched with 9.5% hydrofluoric acid (HFA. Subsequently in first group, ceramic primer and adhesive were applied, but in second group a bonding agent alone was used. In third group, specimens were treated with 35% phosphoric acid followed by ceramic primerand adhesive application. Brackets were bonded with light cure composites. The specimens were stored in distilled water in the room temperature for 24 hours and thermocycled 500 times between 5°C and 55°C. The universal testing machine was used to test the tensile bond strength and the adhesive remenant index scores between three groups was evaluated. The data were subjected to one-way ANOVA, Tukey and Kruskal-Wallis tests respectively.Results: The tensile bond strength was 3.69±0.52 MPa forfirst group, 2.69±0.91 MPa for second group and 3.60±0.41 MPa for third group. Group II specimens showed tensile strength values significantly different from other groups (P<0.01.Conclusion: In spite of limitations in laboratory studies it may be concluded that in application of Scotch bond multipurpose plus adhesive, phosphoric acid can be used instead of HFA for bonding brackets to the glazed ceramic restorations with enough tensile bond strength.

26 CFR 1.405-1 - Qualified bond purchase plans.

Science.gov (United States)

2010-04-01

... purchase plan must conform to the definition of a pension plan in paragraph (b)(1)(i) of § 1.401-1, or the.... Accordingly, even though a qualified bond purchase plan is designed as a pension plan, it need not provide... apply in a nondiscriminatory manner. (ii) A qualified bond purchase plan which is designed as a pension...

Microtensile dentin bond strength of fifth with five seventh-generation dentin bonding agents after thermocycling: An in vitro study

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Bruhvi Poptani

2012-01-01

Full Text Available Objectives: The objective of this in vitro study was to compare the microtensile dentin bond strength (μTBS of five seventh-generation dentin bonding agents (DBA with fifth-generation DBA before and after thermocycling. Materials and Methods: Ten extracted teeth were assigned to fifth generation control group (optibond solo and each of the five experimental groups namely, Group I (G-Bond ,Group II (S 3 Clearfil, Group III (One Coat 7.0, Group IV (Xeno V, and Group V (Optibond all in one. The crown portions of the teeth were horizontally sectioned below the central groove to expose the dentin. The adhesive resins from all groups were bonded to the teeth with their respective composites. Specimens of sizes 1 × 1 × 6 mm 3 were obtained. Fifty specimens that bonded to dentin from each group were selected. Twenty-five of the specimens were tested for debonding without thermocycling and the remaining were subjected to thermocycling followed by μTBS testing. The data were analyzed with one-way ANOVA and Dunnett′s-test for comparison with the reference group(Vth Generation. Results: There was no significant difference (P > 0.05 between the fifth- and seventh-generation adhesives before and after thermocycling. The results of our study showed significantly higher value (P < 0.05 of μTBS of seventh-generation Group II (Clearfil S 3 compared to the fifth-generation before and after thermocycling. Conclusion: The study demonstrated that the Clearfil S 3 bond had the highest μTBS values. In addition, of the five tested seventh-generation adhesive resins were comparable to the fifth-generation DBA.

Synthesis, NMR characterization, X-ray crystal structure of Co(II) Ni(II) and Cu(II) complexes of a pyridine containing self-assembling

International Nuclear Information System (INIS)

Ranjbar, M.; Taghavipour, M.; Moghimi, A.; Aghabozorg, H.

2002-01-01

In the recent years, the self-assembling systems have been attracted chemists. The intermolecular bond in such systems mainly consists of ion pairing and hydrogen bonding [1,2]. The reaction between self-assembling system liquid LH 2 (py dc=2,6-pyridinedicarboxylic acid and py da=2,6- pyridine diamin) with cobalt (II) nitrate, nickel (II) chloride, and copper (II) acetate in water leads to the formation of self- assemble coordination complexes, [py da.H] 2 [M(py dc) 2 ]. H 2 O, M=Co(II),Ni(II), and Cu(II). The characterization was performed using elemental analysis, ESI mass spectroscopy, 1 H and 13 C NMR and X-ray crystallography. The crystal systems are monoclinic with space group P2 1 /n and four molecules per unit cell. These complexes shows 13 C NMR resonances of cationic counter ion [(py dc,H)] + in DMSO- d 6 but no signal corresponding to the two coordinated ligands [py dc] 2- The metal atoms are six-coordinated with a distorted octahedral geometry. The two [py de] 2- units are almost perpendicular to each other

46 CFR 308.529 - Surety Bond B, Form MA-309.

Science.gov (United States)

2010-10-01

... Shipping MARITIME ADMINISTRATION, DEPARTMENT OF TRANSPORTATION EMERGENCY OPERATIONS WAR RISK INSURANCE War Risk Cargo Insurance Ii-Open Policy War Risk Cargo Insurance § 308.529 Surety Bond B, Form MA-309. An Assured who elects to substitute a surety bond for a collateral deposit fund shall submit Form MA-309...

A series of Cd(II) complexes with π-π stacking and hydrogen bonding interactions: Structural diversities by varying the ligands

International Nuclear Information System (INIS)

Wang Xiuli; Zhang Jinxia; Liu Guocheng; Lin Hongyan

2011-01-01

Seven new Cd(II) complexes consisting of different phenanthroline derivatives and organic acid ligands, formulated as [Cd(PIP) 2 (dnba) 2 ] (1), [Cd(PIP)(ox)].H 2 O (2), [Cd(PIP)(1,4-bdc)(H 2 O)].4H 2 O (3), [Cd(3-PIP) 2 (H 2 O) 2 ].4H 2 O (4), [Cd 2 (3-PIP) 4 (4,4'-bpdc)(H 2 O) 2 ].5H 2 O (5), [Cd(3-PIP)(nip)(H 2 O)].H 2 O (6), [Cd 2 (TIP) 4 (4,4'-bpdc)(H 2 O) 2 ].3H 2 O (7) (PIP=2-phenylimidazo[4,5-f]1,10-phenanthroline, 3-PIP=2-(3-pyridyl)imidazo[4,5-f]1,10-phenanthroline, TIP=2-(2-thienyl)imidazo[4,5-f]1,10-phenanthroline, Hdnba=3,5-dinitrobenzoic acid, H 2 ox=oxalic acid, 1,4-H 2 bdc=benzene-1,4-dicarboxylic acid, 4,4'-H 2 bpdc=biphenyl-4,4'-dicarboxylic acid, H 2 nip=5-nitroisophthalic acid) have been synthesized under hydrothermal conditions. Complexes 1 and 4 possess mononuclear structures; complexes 5 and 7 are isostructural and have dinuclear structures; complexes 2 and 3 feature 1D chain structures; complex 6 contains 1D double chain, which are further extended to a 3D supramolecular structure by π-π stacking and hydrogen bonding interactions. The N-donor ligands with extended π-system and organic acid ligands play a crucial role in the formation of the final supramolecular frameworks. Moreover, thermal properties and fluorescence of 1-7 are also investigated. -- Graphical abstract: Seven new supramolecular architectures have been successfully isolated under hydrothermal conditions by reactions of different phen derivatives and Cd(II) salts together with organic carboxylate anions auxiliary ligands. Display Omitted Research highlights: → Complexes 1-7 are 0D or 1D polymeric structure, the π-π stacking and H-bonding interactions extend the complexes into 3D supramolecular network. To our knowledge, systematic study on π-π stacking and H-bonding interactions in cadmium(II) complexes are still limited. → The structural differences among the title complexes indicate the importance of N-donor chelating ligands for the creation of molecular

Adsorption of cobalt (II) octaethylporphyrin and 2H-octaethylporphyrin on Ag(111): new insight into the surface coordinative bond

International Nuclear Information System (INIS)

Bai Yun; Buchner, Florian; Kellner, Ina; Schmid, Martin; Vollnhals, Florian; Steinrueck, Hans-Peter; Marbach, Hubertus; Michael Gottfried, J

2009-01-01

The adsorption of cobalt (II) octaethylporphyrin (CoOEP) and 2H-octaethylporphyrin (2HOEP) on Ag(111) was investigated with scanning tunneling microscopy (STM) and photoelectron spectroscopy (XPS/UPS), in order to achieve a detailed mechanistic understanding of the surface chemical bond of coordinated metal ions. Previous studies of related systems, especially cobalt (II) tetraphenylporphyrin (CoTPP) on Ag(111), have revealed adsorption-induced changes of the oxidation state of the Co ion and the appearance of a new valence state. These effects were attributed to a covalent interaction of the Co ion with the silver substrate. However, recent studies show that the porphyrin ligand of adsorbed CoTPP undergoes a pronounced saddle-shape distortion, which could alter the electronic structure and thus provide an alternative explanation for the new valence state previously attributed to the formation of a surface coordinative bond. With the octaethylporphyrins investigated here, which were found to adsorb in a flat, undistorted conformation on Ag(111), the effects of geometric distortion can be separated from those of the electronic interaction with the substrate. The CoOEP monolayer gives rise to an adsorption-induced shift of the Co 2p signal (-1.9 eV relative to the multilayer), a new valence state at 0.6 eV below the Fermi energy, and a work-function shift of -0.84 eV (2HOEP: -0.44 eV) relative to the clean surface. Comparison with data for the distorted CoTPP confirms the existence of a covalent ion-surface interaction that is insensitive to the conformation of the ligand.

Fixed-Node Diffusion Quantum Monte Carlo Method on Dissociation Energies and Their Trends for R-X Bonds (R = Me, Et, i-Pr, t-Bu).

Science.gov (United States)

Hou, Aiqiang; Zhou, Xiaojun; Wang, Ting; Wang, Fan

2018-05-15

Achieving both bond dissociation energies (BDEs) and their trends for the R-X bonds with R = Me, Et, i-Pr, and t-Bu reliably is nontrivial. Density functional theory (DFT) methods with traditional exchange-correlation functionals usually have large error on both the BDEs and their trends. The M06-2X functional gives rise to reliable BDEs, but the relative BDEs are determined not as accurately. More demanding approaches such as some double-hybrid functionals, for example, G4 and CCSD(T), are generally required to achieve the BDEs and their trends reliably. The fixed-node diffusion quantum Monte Carlo method (FN-DMC) is employed to calculated BDEs of these R-X bonds with X = H, CH 3 , OCH 3 , OH, and F in this work. The single Slater-Jastrow wave function is adopted as trial wave function, and pseudopotentials (PPs) developed for quantum Monte Carlo calculations are chosen. Error of these PPs is modest in wave function methods, while it is more pronounced in DFT calculations. Our results show that accuracy of BDEs with FN-DMC is similar to that of M06-2X and G4, and trends in BDEs are calculated more reliably than M06-2X. Both BDEs and trends in BDEs of these bonds are reproduced reasonably with FN-DMC. FN-DMC using PPs can thus be applied to BDEs and their trends of similar chemical bonds in larger molecules reliably and provide valuable information on properties of these molecules.

Outer Sphere Adsorption of Pb(II)EDTA on Goethite

Energy Technology Data Exchange (ETDEWEB)

Bargar, John R

1999-07-16

FTIR and EXAFS spectroscopic measurements were performed on Pb(II)EDTA adsorbed on goethite as functions of pH (4-6), Pb(II)EDTA concentration (0.11 {micro}M - 72 {micro}M), and ionic strength (16 {micro}M - 0.5M). FTIR measurements show no evidence for carboxylate-Fe(III) bonding or protonation of EDTA at Pb:EDTA = 1:1. Both FTIR and EXAFS measurements suggest that EDTA acts as a hexadentate ligand, with all four of its carboxylate and both amine groups bonded to Pb(II). No evidence was observed for inner-sphere Pb(II)-goethite bonding at Pb:EDTA = 1:1. Hence, the adsorbed complexes should have composition Pb(II)EDTA{sup 2{minus}}. Since substantial uptake of PbEDTA(II){sup 2{minus}} occurred in the samples, we infer that Pb(II)EDTA{sup 2{minus}} adsorbed as outer-sphere complexes and/or as complexes that lose part of their solvation shells and hydrogen bond directly to goethite surface sites. We propose the term ''hydration-sphere'' for the latter type of complexes because they should occupy space in the primary hydration spheres of goethite surface functional groups, and to distinguish this mode of sorption from common structural definitions of inner- and outer-sphere complexes. The similarity of Pb(II) uptake isotherms to those of other divalent metal ions complexed by EDTA suggests that they too adsorb by these mechanisms. The lack of evidence for inner-sphere EDTA-Fe(III) bonding suggests that previously proposed metal-ligand - promoted dissolution mechanisms should be modified, specifically to account for the presence of outer-sphere precursor species.

27 CFR 70.281 - Form of bond and security required.

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2010-04-01

..., express or telegraph money order; (v) Secured by corporate bonds or stocks, or by bonds issued by a State... of business or legal residence of the primary obligor is located; (ii) The surety must have property... which the principal place of business or legal residence of the primary obligor is located; (iv) The...

Selective Hg(II) adsorption from aqueous solutions of Hg(II) and Pb(II) by hydrolyzed acrylamide-grafted PET films.

Science.gov (United States)

Rahman, Nazia; Sato, Nobuhiro; Sugiyama, Masaaki; Hidaka, Yoshiki; Okabe, Hirotaka; Hara, Kazuhiro

2014-01-01

Selective Hg(II) adsorption from aqueous solutions of Hg(II) and Pb(II) using hydrolyzed acrylamide (AAm)-grafted polyethylene terephthalate (PET) films was examined to explore the potential reuse of waste PET materials. Selective recovery of Hg(II) from a mixture of soft acids with similar structure, such as Hg(II) and Pb(II), is important to allow the reuse of recovered Hg(II). An adsorbent for selective Hg(II) adsorption was prepared by γ-ray-induced grafting of AAm onto PET films followed by partial hydrolysis through KOH treatment. The adsorption capacity of the AAm-grafted PET films for Hg(II) ions increased from 15 to 70 mg/g after partial hydrolysis because of the reduction of hydrogen bonding between -CONH2 groups and the corresponding improved access of metal ions to the amide groups. The prepared adsorbent was characterized by Fourier transform infrared spectroscopy and scanning electron microscopy. The absorbent film showed high selectivity for the adsorption of Hg(II) over Pb(II) throughout the entire initial metal concentration range (100-500 mg/L) and pH range (2.2-5.6) studied. The high selectivity is attributed to the ability of Hg(II) ions to form covalent bonds with the amide groups. The calculated selectivity coefficient for the adsorbent binding Hg(II) over Pb(II) was 19.2 at pH 4.5 with an initial metal concentration of 100 mg/L. Selective Hg(II) adsorption equilibrium data followed the Langmuir model and kinetic data were well fitted by a pseudo-second-order equation. The adsorbed Hg(II) and Pb(II) ions were effectively desorbed from the adsorbent film by acid treatment, and the regenerated film showed no marked loss of adsorption capacity upon reuse for selective Hg(II) adsorption.

Assessment of Bond Strength between Metal Brackets and Non-Glazed Ceramic in Different Surface Treatment Methods

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I. Harririan

2010-06-01

Full Text Available Objective: The aim of this study was to evaluate the bond strength between metal brackets and non-glazed ceramic with three different surface treatment methods.Materials and Methods: Forty-two non-glazed ceramic disks were assigned into three groups. Group I and II specimens were etched with 9.5% hydrofluoric acid. Subsequently in group I, silane and adhesive were applied and in group II, bonding agent was used only.In group III, specimens were treated with 35% phosphoric acid and then silane and adhesive were applied. Brackets were bonded with light-cured composites. The specimens were stored in water in room temperature for 24 hours and then thermocycled 500 times between 5°C and 55°C.Results: The difference of tensile bond strength between groups I and III was not significant(P=0.999. However, the tensile bond strength of group II was significantly lower than groups I, and III (P<0.001. The adhesive remnant index scores between the threegroups had statistically significant differences (P<0.001.Conclusion: With the application of scotch bond multi-purpose plus adhesive, we can use phosphoric acid instead of hydrofluoric acid for bonding brackets to non-glazed ceramic restorations.

Fabrication and bonding of thiol-ene-based microfluidic devices

International Nuclear Information System (INIS)

Sikanen, Tiina M; Moilanen, Maria-Elisa; Lafleur, Josiane P; Zhuang, Guisheng; Jensen, Thomas G; Kutter, Jörg P

2013-01-01

In this work, the bonding strength of microchips fabricated by thiol-ene free-radical polymerization was characterized in detail by varying the monomeric thiol/allyl composition from the stoichiometric ratio (1:1) up to 100% excess of thiol (2:1) or allyl (1:2) functional groups. Four different thiol-ene to thiol-ene bonding combinations were tested by bonding: (i) two stoichiometric layers, (ii) two layers bearing complementary excess of thiols and allyls, (iii) two layers both bearing excess of thiols, or (iv) two layers both bearing excess of allyls. The results showed that the stiffness of the cross-linked polymer plays the most crucial role regarding the bonding strength. The most rigid polymer layers were obtained by using the stoichiometric composition or an excess of allyls, and thus, the bonding combinations (i) and (iv) withstood the highest pressures (up to the cut-off value of 6 bar). On the other hand, excess of thiol monomers yielded more elastic polymer layers and thus decreased the pressure tolerance for bonding combinations (ii) and (iii). By using monomers with more thiol groups (e.g. tetrathiol versus trithiol), a higher cross-linking ratio, and thus, greater stiffness was obtained. Surface characterization by infrared spectroscopy confirmed that the changes in the monomeric thiol/allyl composition were also reflected in the surface chemistry. The flexibility of being able to bond different types of thiol-enes together allows for tuning of the surface chemistry to yield the desired properties for each application. Here, a capillary electrophoresis separation is performed to demonstrate the attractive properties of stoichiometric thiol-ene microchips. (technical note)

A rare polyglycine type II-like helix motif in naturally occurring proteins.

Science.gov (United States)

Warkentin, Eberhard; Weidenweber, Sina; Schühle, Karola; Demmer, Ulrike; Heider, Johann; Ermler, Ulrich

2017-11-01

Common structural elements in proteins such as α-helices or β-sheets are characterized by uniformly repeating, energetically favorable main chain conformations which additionally exhibit a completely saturated hydrogen-bonding network of the main chain NH and CO groups. Although polyproline or polyglycine type II helices (PP II or PG II ) are frequently found in proteins, they are not considered as equivalent secondary structure elements because they do not form a similar self-contained hydrogen-bonding network of the main chain atoms. In this context our finding of an unusual motif of glycine-rich PG II -like helices in the structure of the acetophenone carboxylase core complex is of relevance. These PG II -like helices form hexagonal bundles which appear to fulfill the criterion of a (largely) saturated hydrogen-bonding network of the main-chain groups and therefore may be regarded in this sense as a new secondary structure element. It consists of a central PG II -like helix surrounded by six nearly parallel PG II -like helices in a hexagonal array, plus an additional PG II -like helix extending the array outwards. Very related structural elements have previously been found in synthetic polyglycine fibers. In both cases, all main chain NH and CO groups of the central PG II -helix are saturated by either intra- or intermolecular hydrogen-bonds, resulting in a self-contained hydrogen-bonding network. Similar, but incomplete PG II -helix patterns were also previously identified in a GTP-binding protein and an antifreeze protein. © 2017 Wiley Periodicals, Inc.

Quininium tetrachloridozinc(II

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Li-Zhuang Chen

2009-10-01

Full Text Available The asymmetric unit of the title compound {systematic name: 2-[hydroxy(6-methoxyquinolin-1-ium-4-ylmethyl]-8-vinylquinuclidin-1-ium tetrachloridozinc(II}, (C20H26N2O2[ZnCl4], consists of a double protonated quininium cation and a tetrachloridozinc(II anion. The ZnII ion is in a slightly distorted tetrahedral coordination environment. The crystal structure is stabilized by intermolecular N—H...Cl and O—H...Cl hydrogen bonds.

Structural information on the coordination compounds formed by manganese(II), cobalt(II), nickel(II), zinc(II), cadmium(II) and mercury(II) thiocyanates with 4-cyanopyridine N-oxide from their magnetic moments, electronic and infrared spectra

Science.gov (United States)

Ahuja, I. S.; Yadava, C. L.; Singh, Raghuvir

1982-05-01

Coordination compounds formed by the interaction of 4-cyanopyridine. N-oxide (4-CPO), a potentially bidentate ligand, with manganese(II), cobalt(II), nickel(II), zinc(II), cadmium(II) and rnercury(II) thiocyanates have been prepared and characterized from their elemental analyses, magnetic susceptibilities, electronic and infrared spectral studies down to 200 cm -1 in the solid state. The compounds isolated are: Mn(4-CPO) 2(NCS) 2, Co(4-CPO) 2(NCS) 2,Ni(4-CPO) 2(NCS) 2,Zn(4-CPO) 2(NCS) 2, Cd(4-CPO)(NCS) 2 and Hg(4-CPO) 2(SCN) 2. It is shown that 4-CPO acts as a terminal N-oxide oxygen bonded monodentate ligand in all the metal(II) thiocyanate complexes studied. Tentative stereochemistries of the complexes in the solid state are discussed. The ligand field parameters 10 Dq, B, β and λ calculated for the manganese(II), cobalt(II) and nickel(II) complexes are consistent with their proposed stereochemistries.

Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom

Science.gov (United States)

Ding, Xin; Tuikka, Matti; Hirva, Pipsa; Haukka, Matti

2017-09-01

Halogen bonding between [Ru(bpy)(CO)2(S-SCN)2] (bpy = 2,2'-bipyridine), I2 was studied by co-crystallising the metal compound and diiodine from dichloromethane. The only observed crystalline product was found to be [Ru(bpy)(CO)2(S-SCN)2]ṡI2 with only one NCSṡṡṡI2 halogen bond between I2 and the metal coordinated S atom of one of the thiocyanate ligand. The dangling nitrogen atoms were not involved in halogen bonding. However, computational analysis suggests that there are no major energetic differences between the NCSṡṡṡI2 and SCNṡṡṡI2 bonding modes. The reason for the observed NCSṡṡṡI2 mode lies most probably in the more favourable packing effects rather than energetic preferences between NCSṡṡṡI2 and SCNṡṡṡI2 contacts.

Redetermination of (d-penicillaminatolead(II

Directory of Open Access Journals (Sweden)

Adam C. Schell

2012-04-01

Full Text Available In the title coordination polymer, [Pb(C5H9NO2S]n {systematic name: catena-poly[(μ-2-amino-3-methyl-3-sulfidobutanoatolead(II]}, the d-penicillaminate ligand coordinates to the metal ion in an N,S,O-tridentate mode. The S atom acts as a bridge to two neighbouring PbII ions, thereby forming a double thiolate chain. Moreover, the coordinating carboxylate O atom forms bridges to the PbII ions in the adjacent chain. The overall coordination sphere of the PbII ion can be described as a highly distorted pentagonal bipyramid with a void in the equatorial plane between the long Pb—S bonds probably occupied by the stereochemically active inert electron pair. The amino H atoms form N—H...S and N—H...O hydrogen bonds, resulting in a cluster of four complex units, giving rise to an R44(16 ring lying in the ab plane. The crystal structure of the title compound has been reported previously [Freeman et al. (1974. Chem. Soc. Chem. Commun. pp. 366–367] but the atomic coordinates have not been deposited in the Cambridge Structural Database (refcode DPENPB. Additional details of the hydrogen bonding are presented here.

26 CFR 301.7101-1 - Form of bond and security required.

Science.gov (United States)

2010-04-01

..., bank, express or telegraph money order; (v) Secured by corporate bonds or stocks, or by bonds issued by... legal residence of the primary obligor is located; (ii) He must have property subject to execution of a... or legal residence of the primary obligor is located; (iv) He must agree not to mortgage, or...

Pressure-induced structural transition and thermodynamic properties of RhN2 and the effect of metallic bonding on its hardness

International Nuclear Information System (INIS)

Liu Jun; Kuang Xiao-Yu; Wang Zhen-Hua; Huang Xiao-Fen

2012-01-01

The elastic constant, structural phase transition, and effect of metallic bonding on the hardness of RhN 2 under high pressure are investigated through the first-principles calculation by means of the pseudopotential plane-wave method. Three structures are chosen to investigate for RhN 2 , namely, simple hexagonal P6/mmm (denoted as SH), orthorhombic Pnnm (marcasite), and simple tetragonal P4/mbm (denoted as ST). Our calculations show that the SH phase is energetically more stable than the other two phases at zero pressure. On the basis of the third-order Birch—Murnaghan equation of states, we find that the phase transition pressures from an SH to a marcasite structure and from a marcasite to an ST structure are 1.09 GPa and 354.57 GPa, respectively. Elastic constants, formation enthalpies, shear modulus, Young's modulus, and Debye temperature of RhN 2 are derived. The calculated values are, generally speaking, in good agreement with the previous theoretical results. Meanwhile, it is found that the pressure has an important influence on physical properties. Moreover, the effect of metallic bonding on the hardness of RhN 2 is investigated. This is a quantitative investigation on the structural properties of RhN 2 , and it still awaits experimental confirmation. (condensed matter: structural, mechanical, and thermal properties)

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

Science.gov (United States)

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

2015-05-06

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

Template Syntheses, Crystal Structures and Supramolecular Assembly of Hexaaza Macrocyclic Copper(II) Complexes

International Nuclear Information System (INIS)

Kim, Taehyung; Kim, Ju Chang; Lough, Alan J.

2013-01-01

Two new hexaaza macrocyclic copper(II) complexes were prepared by a template method and structurally characterized. In the solid state, they were self-assembled by intermolecular interactions to form the corresponding supramolecules 1 and 2, respectively. In the structure of 1, the copper(II) macrocycles are bridged by a tp ligand to form a macrocyclic copper(II) dimer. The dimer extends its structure by intermolecular forces such as hydrogen bonds and C-H···π interactions, resulting in the formation of a double stranded 1D supramolecule. In 2, the basic structure is a monomeric copper(II) macrocycle with deprotonated imidazole pendants. An undulated 1D hydrogen bonded array is achieved through hydrogen bonds between imidazole pendants and secondary amines, where the imidazole pendants act as a hydrogen bond acceptor. The 1D hydrogen bonded supramolecular chain is supported by C-H···π interactions between the methyl groups of acetonitrile ligands and imidazole pendants of the copper(II) macrocycles. In both complexes, the introduction of imidazoles to the macrocycle as a pendant plays an important role for the formation of supramolecules, where they act as intermolecular hydrogen bond donors and/or acceptors, C-H···π and π-π interactions

Effect of Two-minute Application of 35% Sodium Ascorbate on Composite Bond Strength following Bleaching.

Science.gov (United States)

Ismail, Eman H; Kilinc, Evren; Hardigan, Patrick C; Rothrock, James K; Thompson, Jeffrey Y; Garcia-Godoy, Cristina

2017-10-01

The aim of this study is to assess the effect of 35% sodium ascorbate on microtensile bond strength of dentin immediately after bleaching with 35% hydrogen peroxide. A total of 25 sound human 3 rd molars were collected. Teeth were randomly divided into five groups for different treatments: Group I [bleaching + immediate bonding (i.e., restoration)], group II (bleaching + delayed bonding), group III (bleaching + sodium ascorbate + immediate bonding), group IV (bleaching + sodium ascorbate + delayed bonding), and group V (bonding only). After bleaching, but before bonding, groups II and IV were stored for 1 week in deionized water at 37°C. All samples were bonded using OptiBoned FL (Kerr) and Filtek Supreme (3M/ESPE). Teeth were sectioned into 1 × 1 mm 2 bars, and microtensile bond strength was tested with a universal testing machine (Instron 8841) at a cross-head speed of 0.5 mm/minute. Microtensile bond strength differed significantly across the five groups, with a significant reduction in microtensile bond strength observed for samples in group I relative to samples in any of the other treatment groups (p bleaching on composite bonding strength to dentin. The negative effects of bleaching on composite bonding can be neutralized by the application of the reversing agent sodium ascorbate thus, increasing the efficiency of clinic chair time. This is clinically relevant for those patients requiring restorative treatment immediately after in-office bleaching.

Drying time of tray adhesive for adequate tensile bond strength between polyvinylsiloxane impression and tray resin material.

Science.gov (United States)

Yi, Myong-Hee; Shim, Joon-Sung; Lee, Keun-Woo; Chung, Moon-Kyu

2009-07-01

Use of custom tray and tray adhesive is clinically recommended for elastomeric impression material. However there is not clear mention of drying time of tray adhesive in achieving appropriate bonding strength of tray material and impression material. This study is to investigate an appropriate drying time of tray adhesives by evaluating tensile bonding strength between two types of polyvinylsiloxane impression materials and resin tray, according to various drying time intervals of tray adhesives, and with different manufacturing company combination of impression material and tray adhesive. Adhesives used in this study were Silfix (Dentsply Caulk, Milford, Del, USA) and VPS Tray Adhesive (3M ESPE, Seefeld, Germany) and impression materials were Aquasil Ultra (monophase regular set, Dentsply Caulk, Milford, Del, USA) and Imprint II Garant (regular body, 3M ESPE, Seefeld, Germany). They were used combinations from the same manufacture and exchanged combinations of the two. The drying time was designed to air dry, 5 minutes, 10 minutes, 15 minutes, 20 minutes, and 25 minutes. Total 240 of test specimens were prepared by auto-polymerizing tray material (Instant Tray Mix, Lang, Wheeling, Il, USA) with 10 specimens in each group. The specimens were placed in the Universal Testing machine (Instron, model 3366, Instron Corp, University avenue, Nowood, MA, USA) to perform the tensile test (cross head speed 5 mm/min). The statistically efficient drying time was evaluated through ANOVA and Scheffe test. All the tests were performed at 95% confidence level. The results revealed that at least 10 minutes is needed for Silfix-Aquasil, and 15 minutes for VPS Tray Adhesive-Imprint II, to attain an appropriate tensile bonding strength. VPS Tray Adhesive-Imprint II had a superior tensile bonding strength when compared to Silfix-Aquasil over 15 minutes. Silfix-Aquasil had a superior bonding strength to VPS Tray Adhesive-Aquasil, and VPS Tray Adhesive-Imprint II had a superior tensile

Limits to Arbitrage in Sovereign Bonds

DEFF Research Database (Denmark)

Pelizzon, Loriana; Subrahmanyam, Marti G.; Tomio, Davide

the recent Euro-zone sovereign bond crisis and, surprisingly, find that: (i) even though the futures market leads the cash market in price discovery, the cash market leads the futures market in liquidity discovery, i.e., the willingness of market makers to trade (measured by market depth and bid-ask spread......), and (ii) the liquidity in the cash market, and not in the futures market, has a significant impact on the basis between the price of the futures contract and that of the cash bond that is cheapest to deliver. However, the interventions of the European Central Bank (ECB), during the Euro-zone crisis, had...

Te(II)/Te(IV) Mediated C-N Bond Formation on 2,5-Diphenyltellurophene and a Reassignment of the Product from the Reaction of PhI(OAc)2 with 2 TMS-OTf.

Science.gov (United States)

Aprile, Antonino; Iversen, Kalon J; Wilson, David J D; Dutton, Jason L

2015-05-18

We report a novel C-H to C-N bond metathesis at the 3-position of 1,2-diphenyltellurophene via oxidation of the Te(II) center to Te(IV) using the I(III) oxidant [PhI(4-DMAP)2](2+). Spontaneous reduction of a transient Te(IV) coordination compound to Te(II) generates an electrophilic equivalent of 4-DMAP that substitutes at a C-H bond at the 3-position of the tellurophene. Theoretical and synthetic reaction pathway studies confirm that a Te(IV) coordination complex with 4-DMAP is an intermediate. In the course of these pathway studies, it was also found that the identity of the I(III) oxidant generated from PhI(OAc)2 and 2 TMS-OTf is PhI(OAc)(OTf) and not PhI(OTf)2, as had been previously thought.

Avaliação da resistência ao cisalhamento de braquetes colados com resinas ortodônticas fluoretadas Evaluation of shear bond strength of brackets bonded with orthodontic fluoride-releasing composite resins

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Marcia Cristina Rastelli

2010-06-01

Full Text Available OBJETIVO: avaliar a resistência ao cisalhamento de braquetes metálicos colados com resinas que contêm flúor, comparando-as a uma resina convencional; e analisar a quantidade de adesivo remanescente na superfície do esmalte. MÉTODOS: sessenta pré-molares foram divididos aleatoriamente em 3 grupos: Grupo I - Concise (3M, Grupo II - Ultrabond (Aditek do Brasil e Grupo III - Rely-a-Bond (Reliance. Após a colagem dos braquetes, as amostras foram termocicladas (500 ciclos nas temperaturas de 5°C e 55°C. Após 48 horas, foram submetidas aos ensaios mecânicos de cisalhamento na direção oclusocervical, com velocidade de carga de 0,5mm/min, em uma máquina MTS 810. RESULTADOS: foram observadas resistências médias ao cisalhamento de 24,54±6,98MPa para o Grupo I, de 11,53±6,20MPa para o Grupo II e de 16,46±5,72MPa para o Grupo III. A Análise de Variância determinou diferença estatística entre as médias de resistência ao cisalhamento entre os grupos (p OBJECTIVE: To evaluate the shear bond strength of stainless steel brackets bonded with fluoride releasing composite resins, comparing them with a conventional resin and to analyze the amount of resin left on the enamel surface. METHODS: Sixty premolars were randomly divided into three groups: Group I - Concise (3M, Group II - Ultrabond (Aditek do Brasil and Group III - Rely-a-Bond (Reliance. After bonding, the samples were thermocycled (500 cycles at 5ºC and 55ºC temperatures. After 48 hours they were subjected to shear bond strength testing, in the occluso-gingival direction, using an MTS 810 Universal Testing Machine with load speed of 0.5 mm/min. RESULTS: The results demonstrated a mean shear bond strength of 24.54 ± 6.98 MPa for Group I, 11.53 ± 6.20 MPa for Group II, and 16.46 ± 5.72 MPa for Group III. Analysis of Variance (ANOVA determined a statistical difference in the mean shear bond strengths between groups (p < 0.001. The Tukey test evidenced that the averages of the

Fermi surface changes in dilute magnesium alloys: a pseudopotential band structure model

International Nuclear Information System (INIS)

Fung, W.K.

1976-01-01

The de Haas-van Alphen effect has been used to study the Fermi surface of pure magnesium and its dilute alloys containing lithium and indium. The quantum oscillations in magnetization were detected by means of a torque magnetometer in magnetic field up to 36 kilogauss and temperature range of 4.2 0 to 1.7 0 K. The results provide information on the effects of lithium and indium solutes on the Fermi surface of magnesium in changes of extremal cross sections and effective masses as well as the relaxation times associated with the orbits. The nonlocal pseudopotential model proposed by Kimball, Stark and Mueller has been fitted to the Fermi surface of magnesium and extended to include the dilute alloys, fitting all the observed de Haas-van Alphen frequencies with an accuracy of better than 1 percent. A modified rigid band interpretation including both Fermi energy and local band edge changes computed from the model, gives an overall satisfactory description of the observed frequency shifts. With the pseudo-wavefunctions provided by the nonlocal model, the relaxation times in terms of Dingle temperatures for several orbits have been predicted using Sorbello's multiple-plane-wave phase shift model. The calculation with phase shifts obtained from a model potential yields a greater anisotropy than has been observed experimentally, while a two-parameter phase shift model provides a good fit to the experimental results

Effect of Water Storage on the Micro-shear Bond Strength of Two Self-etch Adhesives to Enamel and Dentin

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Z. Jaberi Ansari

2007-06-01

Full Text Available Objective: This study evaluated the influence of storage time on micro-shear bond strength of two self-etching materials to enamel and dentin.Materials and Methods: Human third molar teeth were sectioned to 1.5 mm thick beams and randomly divided into 2 groups. In group I, SE Bond and in group II, Tri-S Bond was used to bond a composite rod (AP-X to each treated surface. Specimens were prepared according to manufacturer instructions. Each group was further divided into three subgroups according to water storage time; 1 day, 6 and 12 months. Microshear bond strengths were determined under a crosshead speed of 1mm/min using a universal testing machine and expressed in MPa. Data was statistically analyzed by ANOVA and Dunnett post hoc test.Results: Micro-shear bond strength of two adhesives to enamel and dentin showed a slight but not significant decrease over time (P>0.5. After one day, the mean bond strength of enamel in groups I and II were 39.47 and 34.65 MPa and in dentin were 45.20 and 36.0 MPa respectively. There was no statistically significant differencebetween two materials (P=0.190, P=0.082. After six months the bond strength in group I and II was 35.93 and 35.18 MPa for enamel, and 38.27and 35.19 MPa for dentin respectively, these differences was not statistically significant (P=0.520, P=0.179.After one year, the bond strength of enamel in groups I and II, were 34.47and 29.91MPa, and in dentin were 33.86 and 32.53 MPa respectively which was not statistically significant (P=0.609, P=0.991.Conclusion: The micro-shear bond strength of both adhesives to enamel and dentin decreased slightly over time; however these decreases were not statistically significant.

Comparative study to evaluate shear bond strength of RMGIC to composite resin using different adhesive systems

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Manoj G Chandak

2012-01-01

Full Text Available Aim: The aim of the study is to compare and evaluate the role of new dental adhesives to bond composite to the resinmodified glass inomer cement (RMGIC. Materials and Methods: Thirty specimens were prepared on acrylic blocks, with wells prepared in it by drilling holes, to retain the RMGIC. The specimens were randomly divided into three groups of ten specimens each. In Group a thin layer of selfetch adhesive (3M ESPE was applied between the RMGIC and the composite resin FILTEK P60 (3M SPE. In Group II, total etch adhesive (Adeper Scotch bond 2, 3M ESPE was applied, and in Group III, there was no application of any adhesive between RMGIC and the composite resin. After curing all the specimens, the shear bond strength was measured using an Instron universal testing machine. Results: The results were drawn and tabulated using ANOVA-fishers and Dunnet D statistical tests.The maximum shear bond strength values were recorded in Group I specimens with self-etch adhesive showing a mean value of 2.74 when compared to the Group II adhesive (Total etch showing a mean shear strength of value 1.89, where no adhesive was used, showed a minimum mean shear bond strength of 1.42. There was a great and significant difference between Group I and Group II (P value 0.05 whereas, both Group I and Group II showed a vast and significant difference from Group III (P value = 0-001. Conclusion: Hence, this present study concludes that application of self-etch adhesive (3M ESPE, U.S.A in between RMGIC and composite resin increases the shear bond strength between RMGIC and the resin composites, as compared to the total-etch type adhesive (Adeper Scotch bond 2,3M ESPE, U.S.A as well as without application of the adhesive agent.

Bonding Effectiveness of Luting Composites to Different CAD/CAM Materials.

Science.gov (United States)

Peumans, Marleen; Valjakova, Emilija Bajraktarova; De Munck, Jan; Mishevska, Cece Bajraktarova; Van Meerbeek, Bart

To evaluate the influence of different surface treatments of six novel CAD/CAM materials on the bonding effectiveness of two luting composites. Six different CAD/CAM materials were tested: four ceramics - Vita Mark II; IPS Empress CAD and IPS e.max CAD; Celtra Duo - one hybrid ceramic, Vita Enamic, and one composite CAD/CAM block, Lava Ultimate. A total of 60 blocks (10 per material) received various mechanical surface treatments: 1. 600-grit SiC paper; 2. sandblasting with 30-μm Al2O3; 3. tribochemical silica coating (CoJet). Subsequent chemical surface treatments involved either no further treatment (control), HF acid etching (HF), silanization (S, or HF acid etching followed by silanization (HF+S). Two specimens with the same surface treatment were bonded together using two dual-curing luting composites: Clearfil Esthetic Cement (self-etching) or Panavia SA Cement (self-adhesive). After 1 week of water storage, the microtensile bond strength of the sectioned microspecimens was measured and the failure mode was evaluated. The bonding performance of the six CAD/CAM materials was significantly influenced by surface treatment (linear mixed models, p CAD (p = 0.0115), and Lava Ultimate (p CAD/CAM materials: Vita Mark II and IPS Empress CAD: S, HF+S; Celtra Duo: HF, HF+S; IPS e.max CAD: HF+S; Vita Enamic: HF+S, S. For Lava Ultimate, the highest bond strengths were obtained with HF, S, HF+S. Failure analysis showed a relation between bond strength and failure type: more mixed failures were observed with higher bond strengths. Mainly adhesive failures were noticed if no further surface treatment was done. The percentage of adhesive failures was higher for CAD/CAM materials with higher flexural strength (Celtra Duo, IPS e.max CAD, and Lava Ultimate). The bond strength of luting composites to novel CAD/CAM materials is influenced by surface treatment. For each luting composite, an adhesive cementation protocol can be specified in order to obtain the highest bond to the

Ceramic Inlays: Effect of Mechanical Cycling and Ceramic Type on Restoration-dentin Bond Strength.

Science.gov (United States)

Trindade, F Z; Kleverlaan, C J; da Silva, L H; Feilzer, A J; Cesar, P F; Bottino, M A; Valandro, L F

2016-01-01

This study aimed to evaluate the bond strength between dentin and five different ceramic inlays in permanent maxillary premolars, with and without mechanical cycling. One hundred permanent maxillary premolars were prepared and divided into 10 groups (n=10) according to the ceramic system (IPS e.Max Press; IPS e.Max CAD; Vita PM9; Vita Mark II; and Vita VM7) and the mechanical cycling factor (with and without [100 N, 2 Hz, 1.2×10(6) cycles]). The inlays were adhesively cemented, and all of the specimens were cut into microbars (1×1 mm, nontrimming method), which were tested under microtensile loading. The failure mode was classified and contact angle, roughness, and microtopographic analyses were performed on each ceramic surface. The mechanical cycling had a significant effect (p=0.0087) on the bond strength between dentin and IPS e.max Press. The Vita Mark II group had the highest bond strength values under both conditions, with mechanical cycling (9.7±1.8 MPa) and without (8.2±1.9 MPa), while IPS e.Max CAD had the lowest values (2.6±1.6 and 2.2±1.4, respectively). The adhesive failure mode at the ceramic/cement interface was the most frequent. Vita Mark II showed the highest value of average roughness. IPS e.max Press and Vita Mark II ceramics presented the lowest contact angles. In conclusion, the composition and manufacturing process of ceramics seem to have an influence on the ceramic surface and resin cement bond strength. Mechanical cycling did not cause significant degradation on the dentin and ceramic bond strength under the configuration used.

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra.

Science.gov (United States)

Vasiliu, Monica; Hill, J Grant; Peterson, Kirk A; Dixon, David A

2018-01-11

Geometry parameters, vibrational frequencies, heats of formation, bond dissociation energies, cohesive energies, and selected fluoride affinities (difluorides) are predicted for the late alkaline earth (Sr, Ba, and Ra) oxides, fluorides, chlorides, and hydroxides at the coupled cluster theory CCSD(T) level. Additional corrections (scalar relativistic and pseudopotential corrections, vibrational zero-point energies, and atomic spin-orbit effects) were included to accurately calculate the total atomization energies and heats of formation following the Feller-Peterson-Dixon methodology. The calculated values are compared to the experimental data where available. In some cases, especially for Ra compounds, there are no experimental results, or the experimental energetics and geometries are not reliable or have very large error bars. All of the Sr, Ba, and Ra difluorides, dichlorides, and dihydroxides are bent structures with the OMO bond angles decreasing going down the group. The cohesive energies of bulk Be dihalides are predicted to be quite low, while those of Ra are relatively large. The fluoride affinities show that the difluorides are moderately strong Lewis acids and that such trifluorides may form under the appropriate experimental conditions.

N,N,N′,N′-Tetramethylethylenediammonium tetrachloridocobaltate(II

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James M. McCormick

2011-01-01

Full Text Available The asymmetric unit of the title compound, [(CH32NH(CH22NH(CH32][CoCl4], contains a tetrachloridocobaltate(II dianion and two halves of two centrosymmetric, crystallographically-independent, dications. One independent dication is disordered between two conformations in a 0.784 (13:0.216 (13 ratio. In the crystal, intermolecular N—H...Cl hydrogen bonds link cations and anions into chains propagated in [0overline{1}1]. These hydrogen bonds contribute to the distorted tetrahedral geometry at the CoII atom.

Long-lived, high-strength states of ICAM-1 bonds to beta2 integrin, II

DEFF Research Database (Denmark)

Kinoshita, Koji; Leung, Andrew; Simon, Scott

2010-01-01

Using single-molecule force spectroscopy to probe ICAM-1 interactions with recombinant alphaLbeta2 immobilized on microspheres and beta2 integrin on neutrophils, we quantified an impressive hierarchy of long-lived, high-strength states of the integrin bond, which start from basal levels with acti......Using single-molecule force spectroscopy to probe ICAM-1 interactions with recombinant alphaLbeta2 immobilized on microspheres and beta2 integrin on neutrophils, we quantified an impressive hierarchy of long-lived, high-strength states of the integrin bond, which start from basal levels......-out and outside-in signaling in neutrophils on the lifetimes and mechanical strengths of ICAM-1 bonds to beta2 integrin on the cell surface. Even though ICAM-1 bonds to recombinant alphaLbeta2 on microspheres in Mg2+ or Mn2+ can live for long periods of time under slow pulling, here we show that stimulation...... of neutrophils in Mg2+ plus the chemokine IL-8 (i.e., inside-out signaling) induces several-hundred-fold longer lifetimes for ICAM-1 attachments to LFA-1, creating strong bonds at very slow pulling speeds where none are perceived in Mg2+ or Mn2+ alone. Similar changes are observed with outside-in signaling, i...

Localisation and characteristics of bond sites of aldosterone along the nephron of an amphibian: Xenopus laevis

International Nuclear Information System (INIS)

Gnionsahe, Daze Apollinaire

1986-01-01

The author reports an academic work which aimed at determining characteristics of the aldosterone bond along the kidney nephron of the Xenopus laevis by using auto-radiography on isolated tubular segments. The objective was to highlight tubular segments at the origin of A6 cells by comparing aldosterone bond characteristics in these cells and in different tubular segments of the kidney. Besides, the author compared the bond distribution between the two aldosterone bond sites: the high affinity type I bond site (so-called mineralocorticoids), and low affinity type II bond site (so-called glucocorticoids)

Biofriendly bonding processes for nanoporous implantable SU-8 microcapsules for encapsulated cell therapy.

Science.gov (United States)

Nemani, Krishnamurthy; Kwon, Joonbum; Trivedi, Krutarth; Hu, Walter; Lee, Jeong-Bong; Gimi, Barjor

2011-01-01

Mechanically robust, cell encapsulating microdevices fabricated using photolithographic methods can lead to more efficient immunoisolation in comparison to cell encapsulating hydrogels. There is a need to develop adhesive bonding methods which can seal such microdevices under physiologically friendly conditions. We report the bonding of SU-8 based substrates through (i) magnetic self assembly, (ii) using medical grade photocured adhesive and (iii) moisture and photochemical cured polymerization. Magnetic self-assembly, carried out in biofriendly aqueous buffers, provides weak bonding not suitable for long term applications. Moisture cured bonding of covalently modified SU-8 substrates, based on silanol condensation, resulted in weak and inconsistent bonding. Photocured bonding using a medical grade adhesive and of acrylate modified substrates provided stable bonding. Of the methods evaluated, photocured adhesion provided the strongest and most stable adhesion.

Deproteinization of fluorosed enamel with sodium hypochlorite enhances the shear bond strength of orthodontic brackets: An In vitro study

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Rekha Sharma

2017-01-01

Full Text Available Context: Improving bonding strength to fluorosed teeh. Aims: To determine the effect of deproteinization using 5.25% sodium hypochlorite (NaOCl prior to acid etching on shear bond strength of orthodontic brackets bonded to fluorosed teeth. Settings and Design: In vitro experimental study. Methods and Material: Forty freshly extracted human mandibular first premolars with TFI 4 were selected and divided into two groups of 20 each. In Group I the teeth were acid etched with 37% phosphoric acid and bonded with composite. In Group II the teeth were deproteinized with 5.25% NaOCl prior to acid etching with 37% phosphoric acid and were bonded with composite. Samples were then subjected to shear bond test by Instron Universal Testing machine. The sample from each group were selected for the SEM study (prior to bonding to analyze the etching patterns achieved. Statistical Analysis Used: Data was checked for normality by Shapiro Wilk Test, to compare the two groups unpaired t test was used. P value was predetermined at ≤ 0.05. Results: The S BS of Group II (11.75 ± 2.83 MPa was higher than Group I (7.44 ± 2.43 MPa and the difference was statistically significant (P = 0.000. On SEM the etching pattern was more of type 1 and 2 in Group II. Conclusions: Deproteinization using 5.25% NaOCl prior to acid etching significantly increases the shear bond strength of brackets bonded to fluorosed teeth and can be used as a convenient and effective option in orthodontic bonding to fluorosed teeth.

On the ortho-positronium quenching reactions promoted by Fe(II), Fe(III), Co(III), Ni(II), Zn(II) and Cd(II) cyanocomplexes

Science.gov (United States)

Fantola Lazzarini, Anna L.; Lazzarini, Ennio

The o-Ps quenching reactions promoted in aqueous solutions by the following six cyanocomplexes: [Fe(CN) 6] 4-; [Co(CN) 6] 3-; [Zn(CN) 4] 2-; [Cd(CN) 6] 2-; [Fe(CN) 6] 3-; [Ni(CN) 4] 2- were investigated. The first four reactions probably consist in o-Ps addition across the CN bond, their rate constants at room temperature, Tr, being ⩽(0.04±0.02) × 10 9 M -1 s -1, i.e. almost at the limit of experimental errors. The rate constant of the fifth reaction, in o-Ps oxydation, at Tr is (20.3±0.4) × 10 9 M -1 s -1. The [Ni(CN) 4] 2-k value at Tr, is (0.27±0.01) × 10 9 M -1 s -1, i.e. 100 times less than the rate constants of o-Ps oxydation, but 10 times larger than those of the o-Ps addition across the CN bond. The [Ni(CN) 4] 2- reaction probably results in formation of the following positronido complex: [Ni(CN) 4Ps] 2-. However, it is worth noting that the existence of such a complex is only indirectly deduced. In fact it arises from comparison of the [Ni(CN) 4] 2- rate constant with those of the Fe(II), Zn(II), Cd(II), and Co(III) cyanocomplexes, which, like the Ni(II) cyanocomplex, do not promote o-Ps oxydation or spin exchange reactions.

Physical mechanisms of Cu-Cu wafer bonding

International Nuclear Information System (INIS)

Rebhan, B.

2014-01-01

Modern manufacturing processes of complex integrated semiconductor devices are based on wafer-level manufacturing of components which are subsequently interconnected. When compared with classical monolithic bi-dimensional integrated circuits (2D ICs), the new approach of three-dimensional integrated circuits (3D ICs) exhibits significant benefits in terms of signal propagation delay and power consumption due to the reduced metal interconnection length and allows high integration levels with reduced form factor. Metal thermo-compression bonding is a process suitable for 3D interconnects applications at wafer level, which facilitates the electrical and mechanical connection of two wafers even processed in different technologies, such as complementary metal oxide semiconductor (CMOS) and microelectromechanical systems (MEMS). Due to its high electrical conductivity, copper is a very attractive material for electrical interconnects. For Cu-Cu wafer bonding the process requires typically bonding for around 1 h at 400°C and high contact pressure applied during bonding. Temperature reduction below such values is required in order to solve issues regarding (i) throughput in the wafer bonder, (ii) wafer-to-wafer misalignment after bonding and (iii) to minimise thermo-mechanical stresses or device degradation. The aim of this work was to study the physical mechanisms of Cu-Cu bonding and based on this study to further optimise the bonding process for low temperatures. The critical sample parameters (roughness, oxide, crystallinity) were identified using selected analytical techniques and correlated with the characteristics of the bonded Cu-Cu interfaces. Based on the results of this study the impact of several materials and process specifications on the bonding result were theoretically defined and experimentally proven. These fundamental findings subsequently facilitated low temperature (LT) metal thermo-compression Cu-Cu wafer bonding and even room temperature direct

Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium.

Energy Technology Data Exchange (ETDEWEB)

Shulenburger, Luke [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mattsson, Thomas Kjell Rene [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Desjarlais, Michael Paul [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2015-01-01

Motivated by the disagreement between recent diffusion Monte Carlo calculations of the phase transition pressure between the ambient and beta-Sn phases of silicon and experiments, we present a study of the HCP to BCC phase transition in beryllium. This lighter element provides an opportunity for directly testing many of the approximations required for calculations on silicon and may suggest a path towards increasing the practical accuracy of diffusion Monte Carlo calculations of solids in general. We demonstrate that the single largest approximation in these calculations is the pseudopotential approximation and after removing this we find excellent agreement with experiment for the ambient HCP phase and results similar to careful calculations using density functional theory for the phase transition pressure.

Development of a new bonding material and its trial application to accelerator technology

International Nuclear Information System (INIS)

Tanaka, Yasuhito; Yamano, Kiyoshi; Saito, Kenji

2001-01-01

We have succeeded to develop a new bonding material for new television technology, which has a very low outgas property. This bonding material has been tested and confirmed the excellent sealing or outgas property in various institutes. We have tried it to use as a vacuum sealant against the super-leaking in He-II. In this report, we will present the motivation of the bonding material development, and the result of the application to cryogenics. (author)

Pseudopotential calculations and photothermal lensing measurements of two-photon absorption in solids

International Nuclear Information System (INIS)

White, W.T. III.

1985-01-01

We have studied two-photon absorption in solids theoretically and experimentally. We have shown that it is possible to use accurate band structure techniques to compute two-photon absorption spectra within 15% of measured values in a wide band-gap material, ZnS. The empirical pseudopotential technique that we used is significantly more accurate than previous models of two-photon absorption in zinc blende materials, including present tunneling theories (which are essentially parabolic-band results in disguise) and the nonparabolic-band formalism of Pidgeon et al. and Weiler. The agreement between our predictions and previous measurements allowed us to use ZnS as a reference material in order to validate a technique for measuring two-photon absorption that was previously untried in solids, pulsed dual-beam thermal lensing. With the validated technique, we examined nonlinear absorption in one other crystal (rutile) and in several glasses, including silicates, borosilicates, and one phosphate glass. Initially, we believed that the absorption edges of all the materials were comparable; however, subsequent evidence suggested that the effective band-gap energies of the glasses were above the energy of two photons in our measurement. Therefore, we attribute the nonlinear absorption that we observed in glasses to impurities or defects. The measured nonlinear absorption coefficients were of the order of a few cm/TW in the glasses and of the order of 10 cm/GW in the crystals, four orders of magnitude higher than in glasses. 292 refs

Pseudopotential calculations and photothermal lensing measurements of two-photon absorption in solids

Energy Technology Data Exchange (ETDEWEB)

White, W.T. III

1985-11-04

We have studied two-photon absorption in solids theoretically and experimentally. We have shown that it is possible to use accurate band structure techniques to compute two-photon absorption spectra within 15% of measured values in a wide band-gap material, ZnS. The empirical pseudopotential technique that we used is significantly more accurate than previous models of two-photon absorption in zinc blende materials, including present tunneling theories (which are essentially parabolic-band results in disguise) and the nonparabolic-band formalism of Pidgeon et al. and Weiler. The agreement between our predictions and previous measurements allowed us to use ZnS as a reference material in order to validate a technique for measuring two-photon absorption that was previously untried in solids, pulsed dual-beam thermal lensing. With the validated technique, we examined nonlinear absorption in one other crystal (rutile) and in several glasses, including silicates, borosilicates, and one phosphate glass. Initially, we believed that the absorption edges of all the materials were comparable; however, subsequent evidence suggested that the effective band-gap energies of the glasses were above the energy of two photons in our measurement. Therefore, we attribute the nonlinear absorption that we observed in glasses to impurities or defects. The measured nonlinear absorption coefficients were of the order of a few cm/TW in the glasses and of the order of 10 cm/GW in the crystals, four orders of magnitude higher than in glasses. 292 refs.

Synthesis and characterization of iron(III), manganese(II), cobalt(II), nickel(II), copper(II) and zinc(II) complexes of salicylidene-N-anilinoacetohydrazone (H2L1) and 2-hydroxy-1-naphthylidene-N-anilinoacetohydrazone (H2L2).

Science.gov (United States)

AbouEl-Enein, S A; El-Saied, F A; Kasher, T I; El-Wardany, A H

2007-07-01

Salicylidene-N-anilinoacetohydrazone (H(2)L(1)) and 2-hydroxy-1-naphthylidene-N-anilinoacetohydrazone (H(2)L(2)) and their iron(III), manganese(II), cobalt(II), nickel(II), copper(II) and zinc(II) complexes have been synthesized and characterized by IR, electronic spectra, molar conductivities, magnetic susceptibilities and ESR. Mononuclear complexes are formed with molar ratios of 1:1, 1:2 and 1:3 (M:L). The IR studies reveal various modes of chelation. The electronic absorption spectra and magnetic susceptibility measurements show that the iron(III), nickel(II) and cobalt(II) complexes of H(2)L(1) have octahedral geometry. While the cobalt(II) complexes of H(2)L(2) were separated as tetrahedral structure. The copper(II) complexes have square planar stereochemistry. The ESR parameters of the copper(II) complexes at room temperature were calculated. The g values for copper(II) complexes proved that the Cu-O and Cu-N bonds are of high covalency.

Bond-equilibrium theory of liquid Se-Te alloys. II. Effect of singly attached ring molecules

Science.gov (United States)

Cutler, Melvin; Bez, Wolfgang G.

1981-06-01

A statistical-mechanical theory for bond equilibrium of chain polymers containing threefold (3F) and onefold (1F) bond defects is extended to include the effects of free ring molecules and ring molecules attached to chains by a single 3F atom. Positively charged singly attached rings are shown to play a key role in bond equilibrium in liquid Sex Te1-x by permitting the formation of ion pairs in which both constituents are effectively chain terminators, thus decreasing the average polymer size. The theory is applied to explain the behavior of the paramagnetic susceptibility, χp, and electronic transport as affected by the Fermi energy EF. It is found that the increase in χp with the concentration of Te is primarily the result of the smaller energy for breaking Te bonds. In addition, attached rings play an important role in determining the effect of temperature on χp. At x<~0.5, the concentrations of both free and attached rings becomes small at high T because of the high concentration of bond defects.

Z-H Bond Activation in (Di)hydrogen Bonding as a Way to Proton/Hydride Transfer and H2 Evolution.

Science.gov (United States)

Belkova, Natalia V; Filippov, Oleg A; Shubina, Elena S

2018-02-01

The ability of neutral transition-metal hydrides to serve as a source of hydride ion H - or proton H + is well appreciated. The hydride ligands possessing a partly negative charge are proton accepting sites, forming a dihydrogen bond, M-H δ- ⋅⋅⋅ δ+ HX (M=transition metal or metalloid). On the other hand, some metal hydrides are able to serve as a proton source and give hydrogen bond of M-H δ+ ⋅⋅⋅X type (X=organic base). In this paper we analyse recent works on transition-metal and boron hydrides showing i) how formation of an intermolecular complex between the reactants changes the Z-H (M-H and X-H) bond polarity and ii) what is the implication of such activation in the mechanisms of hydrides reactions. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comparative evaluation of shear bond strength, between IPS-Empress2 ceramics and three dual-cured resin cements

Directory of Open Access Journals (Sweden)

Hajimiragha H

2006-06-01

Full Text Available Background and Aim: Cementation is one of the most critical steps of the porcelain restoration technique. However, limited information is available concerning the bond strength of current ceramic bonding systems. The aim of this study was to evaluate the shear bond strength of three dual-cure resin cements to IPS-Empress2 ceramics. Materials and Methods: In this experimental study, 30 pairs of IPS-Empress 2 ceramic discs were fabricated with 10 and 8 mm diameters and 2.5 mm thickness. After sandblasting and ultrasonic cleaning, the surfaces of all specimens were etched with 9% hydrofluoric acid for 60 seconds. Then, the three groups of 10 bonded specimens were prepared ceramic bonding resin systems including Panavia F2, Variolink II and Rely X ARC. After storage in 37±1c water for 24 hours and thermocycling in 5c and 55c water for 500 cycles with 1-minute dwell time, the shear bond strengths were determined using Instron machine at speed of 0.5mm/min. Data were analyzed by One Way ANOVA test. For multiple paired comparisons, the Tukey HSD method was used. The mode of failure was evaluated by scanning electro microscope (SEM. P<0.05 was considered as the limit of significance. Result: Significant differences were found between different cement types (P<0.05. Variolink II provided the highest bonding values with IPS-Empress2. A combination of different modes of failure was observed. Conclusion: Based on the results of this study, according to the highest mode of cohesive failure, Variolink II seems to have the strongest bond with IPS-Empress2 ceramics.

Bond strength durability of self-etching adhesives and resin cements to dentin

Directory of Open Access Journals (Sweden)

Carolina de Andrade Lima Chaves

2009-06-01

Full Text Available OBJECTIVES: To evaluate the microtensile bond strength (µTBS of one- (Xeno III, Dentsply and two-step (Tyrian-One Step Plus, Bisco self-etching adhesive systems bonded to dentin and cemented to chemically cured (C&B Metabond or light-cured paste of a dual-cure resin cement (Variolink II, Ivoclar within a short (24 h and long period of evaluation (90 days. MATERIAL AND METHODS: Forty recently extracted human molars had their roots removed and their occlusal dentin exposed and ground wet with 600-grit SiC paper. After application of one of the adhesives, the resin cement was applied to the bonded surface and a composite resin block was incrementally built up to a height of 5 mm (n=10. The restored teeth were stored in distilled water at 37ºC for 7 days. The teeth were then cut along two axes (x and y, producing beam-shaped specimens with 0.8 mm² cross-sectional area, which were subjected to µTBS testing at a crosshead speed of 0.05 mm/min and stressed to failure after 24 h or 90 days of storage in water. The µTBS data in MPa were subjected to three-way analysis of variance and Tukey's test (α= 0.05. RESULTS: The interaction effect for all three factors was statistically significant (three-way ANOVA, p<0.001. All eight experimental means (MPa were compared by the Tukey's test (p<0.05 and the following results were obtained: Tyrian-One Step Plus /C&B/24 h (22.4±7.3; Tyrian-One Step Plus /Variolink II/24 h (39.4±11.6; Xeno III/C&B/24 h (40.3±12.9; Xeno III/Variolink II/24 h (25.8±10.5; Tyrian-One Step Plus /C&B/90 d (22.1±12.8 Tyrian-One Step Plus/VariolinkII/90 d (24.2±14.2; Xeno III/C&B/90 d (27.0±13.5; Xeno III/Variolink II/90 d (33.0±8.9. CONCLUSIONS: Xeno III/Variolink II was the luting agent/adhesive combination that provided the most promising bond strength after 90 days of storage in water.

Effects of different etching methods and bonding procedures on shear bond strength of orthodontic metal brackets applied to different CAD/CAM ceramic materials.

Science.gov (United States)

Buyuk, S Kutalmış; Kucukekenci, Ahmet Serkan

2018-03-01

To investigate the shear bond strength (SBS) of orthodontic metal brackets applied to different types of ceramic surfaces treated with different etching procedures and bonding agents. Monolithic CAD/CAM ceramic specimens (N = 120; n = 40 each group) of feldspathic ceramic Vita Mark II, resin nanoceramic Lava Ultimate, and hybrid ceramic Vita Enamic were fabricated (14 × 12 × 3 mm). Ceramic specimens were separated into four subgroups (n = 10) according to type of surface treatment and bonding onto the ceramic surface. Within each group, four subgroups were prepared by phosphoric acid, hydrofluoric acid, Transbond XT primer, and Clearfill Ceramic primer. Mandibular central incisor metal brackets were bonded with light-cure composite. The SBS data were analyzed using three-way analysis of variance (ANOVA) and Tukey HSD tests. The highest SBS was found in the Vita Enamic group, which is a hybrid ceramic, etched with hydrofluoric acid and applied Transbond XT Adhesive primer (7.28 ± 2.49 MPa). The lowest SBS was found in the Lava Ultimate group, which is a resin nano-ceramic etched with hydrofluoric acid and applied Clearfill ceramic primer (2.20 ± 1.21 MPa). CAD/CAM material types and bonding procedures affected bond strength ( P .05). The use of Transbond XT as a primer bonding agent resulted in higher SBS.

Full-band quantum simulation of electron devices with the pseudopotential method: Theory, implementation, and applications

Science.gov (United States)

Pala, M. G.; Esseni, D.

2018-03-01

This paper presents the theory, implementation, and application of a quantum transport modeling approach based on the nonequilibrium Green's function formalism and a full-band empirical pseudopotential Hamiltonian. We here propose to employ a hybrid real-space/plane-wave basis that results in a significant reduction of the computational complexity compared to a full plane-wave basis. To this purpose, we provide a theoretical formulation in the hybrid basis of the quantum confinement, the self-energies of the leads, and the coupling between the device and the leads. After discussing the theory and the implementation of the new simulation methodology, we report results for complete, self-consistent simulations of different electron devices, including a silicon Esaki diode, a thin-body silicon field effect transistor (FET), and a germanium tunnel FET. The simulated transistors have technologically relevant geometrical features with a semiconductor film thickness of about 4 nm and a channel length ranging from 10 to 17 nm. We believe that the newly proposed formalism may find applications also in transport models based on ab initio Hamiltonians, as those employed in density functional theory methods.

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

Czech Academy of Sciences Publication Activity Database

Riley, Kevin Eugene; Murray, J. S.; Fanfrlík, Jindřich; Řezáč, Jan; Solá, R. J.; Concha, M. C.; Ramos, F. M.; Politzer, P.

2013-01-01

Roč. 19, č. 11 (2013), s. 4651-4659 ISSN 1610-2940 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058 Institutional support: RVO:61388963 Keywords : dispersion * electrostatics * halogen bonding * noncovalent interactions Subject RIV: CE - Biochemistry Impact factor: 1.867, year: 2013

Einfluss der Etch-and-Rinse-Technik auf Adper Easy Bond

OpenAIRE

Kunstmann, Thorsten

2011-01-01

Ziel der vorliegenden Studie war es die Auswirkungen der Etch-and-Rinse-Technik auf die Randqualität von Kompositfüllungen bei Anwendung des selbstätzenden Bondingsystems Adper Easy Bond zu untersuchen. An 64 extrahierten menschlichen Molaren wurden tiefe Klasse-II-Kavitäten präpariert, deren approximale Begrenzung unterhalb der Schmelz-Zement-Grenze lag. Diese wurden in acht Gruppen aufgeteilt, jeweils mit 8 Zähnen pro Gruppe, und mittels verschiedener Bonding-Techniken mit Kompositfüllungen...

Hydrogren-Bonding between Thioacetamide and Some N,N-dimethylalkylamides in Chloroform.

OpenAIRE

Park, Hee-Suk; Choi, Jae-Young; Kim, Young-Ae; Huh, Young-Duk; Yoon, Chang-Ju; Choi, Young-Sang

1990-01-01

The near-IR spectra of thioacetamide were recorded for the investigation of hydrogen bonding between thioacetamide (TA) and N,N-dimethylalkylamides (DMF, OMA, DMP) in chloroform over the range of 5°C to 55°C. The v0 + amide II combination band has been resolved into contributions from monomeric TA, 1:1 hydrogen bonded complex and 1:2 complex by the parameterized matrix modeling method. The association constants

Enamel Wetness Effects on Microshear Bond Strength of Different Bonding Agents (Adhesive Systems): An in vitro Comparative Evaluation Study.

Science.gov (United States)

Kulkarni, Girish; Mishra, Vinay K

2016-05-01

The purpose of this study was to compare the effect of enamel wetness on microshear bond strength using different adhesive systems. To evaluate microshear bond strength of three bonding agents on dry enamel; to evaluate microshear bond strength of three bonding agents on wet enamel; and to compare microshear bond strength of three different bonding agents on dry and wet enamel. Sixty extracted noncarious human premolars were selected for this study. Flat enamel surfaces of approximately 3 mm were obtained by grinding the buccal surfaces of premolars with water-cooled diamond disks. This study evaluated one etch-and-rinse adhesive system (Single Bond 2) and two self-etching adhesive systems (Clearfil SE Bond and Xeno-V). The specimens were divided into two groups (n = 30). Group I (dry) was air-dried for 30 seconds and in group II (wet) surfaces were blotted with absorbent paper to remove excess water. These groups were further divided into six subgroups (n = 10) according to the adhesives used. The resin composite, Filtek Z 250, was bonded to flat enamel surfaces that had been treated with one of the adhesives, following the manufacturer's instructions. After being stored in water at 37°C for 24 hours, bonded specimens were stressed in universal testing machine (Fig. 3) at a crosshead speed of 1 mm/min. The data were evaluated with one-way and two-way analysis of variance (ANOVA), t-test, and Tukey's Multiple Post hoc tests (a = 0.05). The two-way ANOVA and Tukey's Multiple Post hoc tests showed significant differences among adhesive systems, but wetness did not influence microshear bond strength (p = 0.1762). The one-way ANOVA and t-test showed that the all-in-one adhesive (Xeno-V) was the only material influenced by the presence of water on the enamel surface. Xeno-V showed significantly higher microshear bond strength when the enamel was kept wet. Single Bond 2 adhesive showed significantly higher microshear bond strength as compared with Xeno-V adhesive but no

Investigation of non-corrin cobalt(II)-containing sites in protein structures of the Protein Data Bank.

Science.gov (United States)

Abriata, Luciano Andres

2013-04-01

Protein X-ray structures with non-corrin cobalt(II)-containing sites, either natural or substituting another native ion, were downloaded from the Protein Data Bank and explored to (i) describe which amino acids are involved in their first ligand shells and (ii) analyze cobalt(II)-donor bond lengths in comparison with previously reported target distances, CSD data and EXAFS data. The set of amino acids involved in Co(II) binding is similar to that observed for catalytic Zn(II) sites, i.e. with a large fraction of carboxylate O atoms from aspartate and glutamate and aromatic N atoms from histidine. The computed Co(II)-donor bond lengths were found to depend strongly on structure resolution, an artifact previously detected for other metal-donor distances. Small corrections are suggested for the target bond lengths to the aromatic N atoms of histidines and the O atoms of water and hydroxide. The available target distance for cysteine (Scys) is confirmed; those for backbone O and other donors remain uncertain and should be handled with caution in refinement and modeling protocols. Finally, a relationship between both Co(II)-O bond lengths in bidentate carboxylates is quantified.

Blond Bond Daniel Craig tungib buldooserina edasi / Triin Tael

Index Scriptorium Estoniae

Tael, Triin

2006-01-01

Uus Bondi-film "007: Casino Royale" esilinastus Londonis 17. novembril, režissööriks Martin Campbell. Lisaks sõnum "Elizabeth II jäi Bondile truuks", ülevaade "James Bond läbi aegade" ja peaosatäitja lühitutvustus "Daniel Craig"

Redox-​Active Ligand-​Induced Homolytic Bond Activation

NARCIS (Netherlands)

Broere, D.L.J.; Metz, L.L.; de Bruin, B.; Reek, J.N.H.; Siegler, M.A.; van der Vlugt, J.I.

2015-01-01

Coordination of the novel redox-​active phosphine-​appended aminophenol pincer ligand (PNOH2) to PdII generates a paramagnetic complex with a persistent ligand-​centered radical. The complex undergoes fully reversible single-​electron oxidn. and redn. Homolytic bond activation of diphenyldisulfide

Effects of recycling and bonding agent application on bond strength of stainless steel orthodontic brackets

OpenAIRE

Bahnasi, Faisal I.; Abd-Rahman, Aida NA.; Abu-Hassan, Mohame I.

2013-01-01

Objectives: 1) to assess different methods of recycling orthodontic brackets, 2) to evaluate Shear Bond Strength (SBS) of (a) new, (b) recycled and (c) repeated recycled stainless steel brackets (i) with and (ii) without bracket base primer. Study Design: A total of 180 extracted human premolar teeth and 180 premolar stainless steel brackets were used. One hundred teeth and 100 brackets were divided into five groups of 20-teeth each. Four methods of recycling orthodontic brackets were used in...

Do we need primer for orthodontic bonding? A randomized controlled trial.

Science.gov (United States)

Nandhra, Sarabjit Singh; Littlewood, Simon J; Houghton, Nadine; Luther, Friedy; Prabhu, Jagadish; Munyombwe, Theresa; Wood, Simon R

2015-04-01

To evaluate the clinical performance of APC™II Victory Series™ (3M Unitek) brackets in direct orthodontic bonding with and without the use of primer. A single-operator, two-centre prospective, non-inferiority randomized controlled clinical trial. The Orthodontic departments at the Leeds Dental Institute and St Luke's Hospital, Bradford, UK. Ethical approval was granted by Leeds (East) Research Ethics Committee on 18th of December 2009 (Reference 09/H1306/102). The protocol was not published prior to trial commencement. Ninety-two patients requiring orthodontic treatment with fixed appliances were randomly allocated to the control (bonded with primer) or test groups (bonded without primer). Patients were randomly allocated to either the control or experimental group. This was performed by preparing opaque numbered sealed envelopes in advance using a random numbers table generated by a computer by an independent third party . Once the envelopes were opened, blinding of the operator and the patient was no longer possible due to the nature of the intervention. Patients were approached for inclusion in the trial if they qualified for NHS orthodontic treatment requiring fixed appliances and had no previous orthodontic treatment. Number of bracket failures, time to bond-up appliances, and the adhesive remnant index (ARI) when bracket failure occurred, over a 12-month period Failure rate with primer was 11.1 per cent and without primer was 15.8 per cent. Bonding without primer was shown statistically to be non-inferior to bonding with primer odds ratio 0.95-2.25 (P = 0.08). Mean difference in bond-up time per bracket was 0.068 minutes (4 seconds), which was not statistically significant (P = 0.402). There was a statistically significant difference in the Adhesive Remnant Index - ARI 0 with primer 49.4 per cent, no primer 76.5 per cent, (P failure rate of 2% to be clinically significant. When bonding with APC™II Victory Series™ brackets without primer was shown

Synthesis, Spectroscopy, Theoretical, and Electrochemical Studies of Zn(II, Cd(II, and Hg(II Azide and Thiocyanate Complexes of a New Symmetric Schiff-Base Ligand

Directory of Open Access Journals (Sweden)

Morteza Montazerozohori

2013-01-01

Full Text Available Synthesis of zinc(II/cadmium(II/mercury(II thiocyanate and azide complexes of a new bidentate Schiff-base ligand (L with general formula of MLX2 (M = Zn(II, Cd(II, and Hg(II in ethanol solution at room temperature is reported. The ligand and metal complexes were characterized by using ultraviolet-visible (UV-visible, Fourier transform infrared (FT-IR, 1H- and 13C-NMR spectroscopy and physical characterization, CHN analysis, and molar conductivity. 1H- and 13C-NMR spectra have been studied in DMSO-d6. The reasonable shifts of FT-IR and NMR spectral signals of the complexes with respect to the free ligand confirm well coordination of Schiff-base ligand and anions in an inner sphere coordination space. The conductivity measurements as well as spectral data indicated that the complexes are nonelectrolyte. Theoretical optimization on the structure of ligand and its complexes was performed at the Becke’s three-parameter hybrid functional (B3 with the nonlocal correlation of Lee-Yang-Parr (LYP level of theory with double-zeta valence (LANL2DZ basis set using GAUSSIAN 03 suite of program, and then some theoretical structural parameters such as bond lengths, bond angles, and torsion angles were obtained. Finally, electrochemical behavior of ligand and its complexes was investigated. Cyclic voltammograms of metal complexes showed considerable changes with respect to free ligand.

Buthalital and methitural – 5,5-substituted derivatives of 2-thiobarbituric acid forming the same type of hydrogen-bonded chain

Directory of Open Access Journals (Sweden)

Thomas Gelbrich

2017-12-01

Full Text Available The molecule of buthalital, (I [systematic name: 5-(2-methylpropyl-5-(prop-2-en-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione], C11H16N2O2S, exhibits a planar pyrimidine ring, whereas the pyrimidine ring of methitural, (II [systematic name: 5-(1-methylbutyl-5-[2-(methylsulfanylethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione], C12H20N2O2S2, is slightly puckered. (I and (II contain the same hydrogen-bonded chain structure in which each molecule is connected, via four N—H...O=C hydrogen bonds, to two other molecules, resulting in a hydrogen-bonded chain displaying a sequence of R22(8 rings. The same type of N—H...O=C hydrogen-bonded chain has previously been found in several 5,5-disubstituted derivatives of barbituric acid which are chemically closely related to (I and (II.

Shear bond strength of porcelain laminate veneers to enamel, dentine and enamel-dentine complex bonded with different adhesive luting systems.

Science.gov (United States)

Öztürk, Elif; Bolay, Şükran; Hickel, Reinhard; Ilie, Nicoleta

2013-02-01

The aim of this study was to evaluate the shear bond strength of porcelain laminate veneers to 3 different surfaces by means of enamel, dentine, and enamel-dentine complex. One hundred thirty-five extracted human maxillary central teeth were used, and the teeth were randomly divided into 9 groups (n=15). The teeth were prepared with 3 different levels for bonding surfaces of enamel (E), dentine (D), and enamel-dentine complex (E-D). Porcelain discs (IPS e.max Press, Ivoclar Vivadent) of 2mm in thickness and 4mm in diameter were luted to the tooth surfaces by using 2 light-curing (RelyX Veneer [RV], 3M ESPE; Variolink Veneer [VV], Ivoclar Vivadent) and a dual-curing (Variolink II [V2], Ivoclar Vivadent) adhesive systems according to the manufacturers' instructions. Shear bond strength test was performed in a universal testing machine at 0.5mm/min until bonding failure. Failure modes were determined under a stereomicroscope, and fracture surfaces were evaluated with a scanning electron microscope. The data were statistically analysed (SPSS 17.0) (p=0.05). Group RV-D exhibited the lowest bond strength value (5.42±6.6MPa). There was statistically no difference among RV-D, V2-D (13.78±8.8MPa) and VV-D (13.84±6.2MPa) groups (p>0.05). Group VV-E exhibited the highest bond strength value (24.76±8.8MPa). The type of tooth structure affected the shear bond strength of the porcelain laminate veneers to the 3 different types of tooth structures (enamel, dentine, and enamel-dentine complex). When dentine exposure is necessary during preparation, enough sound enamel must be protected as much as possible to maintain a good bonding; to obtain maximum bond strength, preparation margins should be on sound enamel. Copyright © 2012 Elsevier Ltd. All rights reserved.

Effects of bond primers on bending strength and bonding of glass fibers in fiber-embedded maxillofacial silicone prostheses.

Science.gov (United States)

Hatamleh, Muhanad M; Watts, David C

2011-02-01

To evaluate the effect of three commonly used bond primers on the bending strength of glass fibers and their bond strength to maxillofacial silicone elastomer after 360 hours of accelerated daylight aging. Eighty specimens were fabricated by embedding resin-impregnated fiber bundles (1.5-mm diameter, 20-mm long) into maxillofacial silicone elastomer M511 (Cosmesil). Twenty fiber bundles served as control and did not receive surface treatment with primers, whereas the remaining 60 fibers were treated with three primers (n = 20): G611 (Principality Medical), A-304 (Factor II), and A-330-Gold (Factor II). Forty specimens were dry stored at room temperature (23 ± 1°C) for 24 hours, and the remaining specimens were aged using an environmental chamber under accelerated exposure to artificial daylight for 360 hours. The aging cycle included continuous exposure to quartz-filtered visible daylight (irradiance 760 W/m(2) ) under an alternating weathering cycle (wet for 18 minutes, dry for 102 minutes). Pull-out tests were performed to evaluate bond strength between fiber bundles and silicone using a universal testing machine at 1 mm/min crosshead speed. A 3-point bending test was performed to evaluate the bending strength of the fiber bundles. One-way Analysis of Variance (ANOVA), Bonferroni post hoc test, and an independent t-test were carried out to detect statistical significances (p accelerated daylight aging. Treatment with primer and accelerated daylight aging increased bending strength of glass fibers. © 2011 by The American College of Prosthodontists.

Hydrogen peroxide coordination to cobalt(II) facilitated by second-sphere hydrogen bonding

Czech Academy of Sciences Publication Activity Database

Wallen, C.M.; Palatinus, Lukáš; Bacsa, J.; Scarborough, C.C.

2016-01-01

Roč. 55, č. 39 (2016), s. 11902-11906 ISSN 0044-8249 Institutional support: RVO:68378271 Keywords : cobalt * hydrogen bonds * peroxides * peroxido ligands * second-sphere interactions Subject RIV: CC - Organic Chemistry

BOND: A quantum of solace for nebular abundance determinations

Science.gov (United States)

Vale Asari, N.; Stasińska, G.; Morisset, C.; Cid Fernandes, R.

2017-11-01

The abundances of chemical elements other than hydrogen and helium in a galaxy are the fossil record of its star formation history. Empirical relations such as mass-metallicity relation are thus seen as guides for studies on the history and chemical evolution of galaxies. Those relations usually rely on nebular metallicities measured with strong-line methods, which assume that H II regions are a one- (or at most two-) parameter family where the oxygen abundance is the driving quantity. Nature is however much more complex than that, and metallicities from strong lines may be strongly biased. We have developed the method BOND (Bayesian Oxygen and Nitrogen abundance Determinations) to simultaneously derive oxygen and nitrogen abundances in giant H II regions by comparing strong and semi-strong observed emission lines to a carefully-defined, finely-meshed grid of photoionization models. Our code and results are public and available at http://bond.ufsc.br.

Complexes in the Ni2+-imidazole-RN(CH2COO-)2 systems. The crystal structures of tris(imidazole)iminodiacetatonickel(II) monohydrate, hexa(imidazole)nickel(II) bis(N-methyliminodiacetato)nickelate(II) hexahydrate, and tetra(aqua)bis(imidazole)nickel(II) bis(N-benzyliminodiacetato)nickelate(II)

International Nuclear Information System (INIS)

Polyakova, I.N.; Sergienko, V.S.; Poznyak, A.L.

2000-01-01

Crystals of different compositions, namely, [Ni(Ida)(Im) 3 ] · H 2 O (I), [Ni(Im) 6 ][Ni(Mida) 2 ] · 6H 2 O (II), and [Ni(Im) 2 (H 2 O) 4 ][Ni(Bida) 2 ] (III), have been precipitated from aqueous solutions of the Ni 2+ -Lig 2- Im systems, where Lig 2- is Ida, Mida, and Bida, respectively. The crystal structures of I-III are determined by X-ray diffraction analysis (R = 0.0307, 0.0348, and 0.0302 for 3061, 4706, and 2882 reflections, respectively). Crystals I are built of monomeric mixed-ligand complexes and molecules of crystallization water, which are interlinked by hydrogen bonds into a three-dimensional framework. In II and III, the ligands Lig 2- and Im form charged complexes separately. In II, the cationic and anionic layers of the complexes alternate along the c-axis. Numerous hydrogen bonds involving molecules of crystallization water link the layers into a three-dimensional framework. In III, the cationic and anionic complexes, which serve as proton donors and acceptors, respectively, are bound into layers parallel to the xy plane

Investigation of the bond strength between the photo-sensitive polymer SU-8 and Au

DEFF Research Database (Denmark)

Nordstrom, Maria; Johansson, Alicia; Sanches-Noguerón, E.

2004-01-01

promotors between the SU-8 and Au (ii) the effect of the processing sequence, either keeping SU-8 as bottum layer or Au (iii) varying the UV exposure dosage of the SU-8. For comparison, also the bond strength between SU-8 and other materials was measured. We report on bond strength of 4.8 +/- 1.2 MPa...

Methods for characterization of wafer-level encapsulation applied on silicon to LTCC anodic bonding

International Nuclear Information System (INIS)

Khan, M F; Ghavanini, F A; Enoksson, P; Haasl, S; Löfgren, L; Persson, K; Rusu, C; Schjølberg-Henriksen, K

2010-01-01

This paper presents initial results on generic characterization methods for wafer-level encapsulation. The methods, developed specifically to evaluate anodic bonding of low-temperature cofired ceramics (LTCC) to Si, are generally applicable to wafer-level encapsulation. Different microelectromechanical system (MEMS) structures positioned over the whole wafer provide local information about the bond quality. The structures include (i) resonating cantilevers as pressure sensors for bond hermeticity, (ii) resonating bridges as stress sensors for measuring the stress induced by the bonding and (iii) frames/mesas for pull tests. These MEMS structures have been designed, fabricated and characterized indicating that local information can easily be obtained. Buried electrodes to enable localized bonding have been implemented and their effectiveness is indicated from first results of the novel Si to LTCC anodic bonding.

Contributions to reversed-phase column selectivity: III. Column hydrogen-bond basicity.

Science.gov (United States)

Carr, P W; Dolan, J W; Dorsey, J G; Snyder, L R; Kirkland, J J

2015-05-22

Column selectivity in reversed-phase chromatography (RPC) can be described in terms of the hydrophobic-subtraction model, which recognizes five solute-column interactions that together determine solute retention and column selectivity: hydrophobic, steric, hydrogen bonding of an acceptor solute (i.e., a hydrogen-bond base) by a stationary-phase donor group (i.e., a silanol), hydrogen bonding of a donor solute (e.g., a carboxylic acid) by a stationary-phase acceptor group, and ionic. Of these five interactions, hydrogen bonding between donor solutes (acids) and stationary-phase acceptor groups is the least well understood; the present study aims at resolving this uncertainty, so far as possible. Previous work suggests that there are three distinct stationary-phase sites for hydrogen-bond interaction with carboxylic acids, which we will refer to as column basicity I, II, and III. All RPC columns exhibit a selective retention of carboxylic acids (column basicity I) in varying degree. This now appears to involve an interaction of the solute with a pair of vicinal silanols in the stationary phase. For some type-A columns, an additional basic site (column basicity II) is similar to that for column basicity I in primarily affecting the retention of carboxylic acids. The latter site appears to be associated with metal contamination of the silica. Finally, for embedded-polar-group (EPG) columns, the polar group can serve as a proton acceptor (column basicity III) for acids, phenols, and other donor solutes. Copyright © 2015 Elsevier B.V. All rights reserved.

Desensitizing bioactive agents improves bond strength of indirect resin-cemented restorations: preliminary results

Directory of Open Access Journals (Sweden)

Fernanda de Carvalho Panzeri Pires-de-Souza

2007-04-01

Full Text Available OBJECTIVE: The aim of this study was to assess the bond strength of indirect composite restorations cemented with a resin-based cement associated with etch-and-rinse and self-etching primer adhesive systems to dentin treated or not with a bioactive material. MATERIALS AND METHOD: Twenty bovine incisor crowns had the buccal enamel removed and the dentin ground flat. The teeth were assigned to 4 groups (n=5: Group I: acid etching + Prime & Bond NT (Dentsply; Group II: application of a bioactive glass (Biosilicato®+ acid etching + Prime & Bond NT; Group III: One-up Bond F (J Morita; Group IV: Biosilicato® + One-up Bond F. Indirect composite resin (Artglass, Kulzer cylinders (6x10mm were fabricated and cemented to the teeth with a dual-cure resin-based cement (Enforce, Dentsply. After cementation, the specimens were stored in artificial saliva at 37ºC for 30 days and thereafter tested in tensile strength in a universal testing machine (EMIC with 50 kgf load cell at a crosshead speed of 1 mm/min. Failure modes were assessed under scanning electron microscopy. Data were analyzed statistically by ANOVA and Tukey's test (95% level of confidence. RESULTS: Groups I, II and III had statistically similar results (p>0.05. Group IV had statistically significant higher bond strength means (p<0.05 than the other groups. The analysis of the debonded surfaces showed a predominance of adhesive failure mode for Group III and mixed failure mode for the other groups. CONCLUSION: The use of desensitizing agent did not affect negatively the bonding of the indirect composite restorations to dentin, independently of the tested adhesive systems.

Copper-catalyzed transformation of ketones to amides via C(CO)-C(alkyl) bond cleavage directed by picolinamide.

Science.gov (United States)

Ma, Haojie; Zhou, Xiaoqiang; Zhan, Zhenzhen; Wei, Daidong; Shi, Chong; Liu, Xingxing; Huang, Guosheng

2017-09-13

Copper catalyzed chemoselective cleavage of the C(CO)-C(alkyl) bond leading to C-N bond formation with chelation assistance of N-containing directing groups is described. Inexpensive Cu(ii)-acetate serves as a convenient catalyst for this transformation. This method highlights the emerging strategy to transform unactivated alkyl ketones into amides in organic synthesis and provides a new strategy for C-C bond cleavage.

In vitro bonding effectiveness of three different one-step self-etch adhesives with additional enamel etching.

Science.gov (United States)

Batra, Charu; Nagpal, Rajni; Tyagi, Shashi Prabha; Singh, Udai Pratap; Manuja, Naveen

2014-08-01

To evaluate the effect of additional enamel etching on the shear bond strength of three self-etch adhesives. Class II box type cavities were made on extracted human molars. Teeth were randomly divided into one control group of etch and rinse adhesive and three test groups of self-etch adhesives (Clearfil S3 Bond, Futurabond NR, Xeno V). The teeth in the control group (n = 10) were treated with Adper™ Single Bond 2. The three test groups were further divided into two subgroups (n = 10): (i) self-etch adhesive was applied as per the manufacturer's instructions; (ii) additional etching of enamel surfaces was done prior to the application of self-etch adhesives. All cavities were restored with Filtek Z250. After thermocycling, shear bond strength was evaluated using a Universal testing machine. Data were analyzed using anova independent sample's 't' test and Dunnett's test. The failure modes were evaluated with a stereomicroscope at a magnification of 10×. Additional phosphoric acid etching of the enamel surface prior to the application of the adhesive system significantly increased the shear bond strength of all the examined self-etch adhesives. Additional phosphoric acid etching of enamel surface significantly improved the shear bond strength. © 2013 Wiley Publishing Asia Pty Ltd.

Structural characterization and antioxidant properties of Cu(II) and Ni(II) complexes derived from dicyandiamide

Science.gov (United States)

Kertmen, Seda Nur; Gonul, Ilyas; Kose, Muhammet

2018-01-01

New Cu(II) and Ni(II) complexes derived from dicyandiamide were synthesized and characterised by spectroscopic and analytical methods. Molecular structures of the complexes were determined by single crystal X-ray diffraction studies. In the complexes, the Cu(II) or Ni(II) ions are four-coordinate with a slight distorted square planar geometry. The ligands (L-nPen and L-iPen) derived from dicyandiamide formed via nucleophilic addition of alcohol solvent molecule in the presence Cu(II) or Ni(II) ions. Complexes were stabilised by intricate array of hydrogen bonding interactions. Antioxidant activity of the complexes was evaluated by DPPH radical scavenging and CUPRAC methods. The complexes exhibit antioxidant activity, however, their activities were much lower than standard antioxidants (Vitamin C and trolox).

Relaxation of the chemical bond skin chemisorption size matter ZTP mechanics H2O myths

CERN Document Server

Sun, Chang Q

2014-01-01

The aim of this book is to explore the detectable properties of a material to the parameters of bond and non-bond involved and to clarify the interdependence of various properties. This book is composed of four parts; Part I deals with the formation and relaxation dynamics of bond and non-bond during chemisorptions with uncovering of the correlation among the chemical bond, energy band, and surface potential barrier (3B) during reactions; Part II is focused on the relaxation of bonds between atoms with fewer neighbors than the ideal in bulk with unraveling of the bond order-length-strength (BOLS) correlation mechanism, which clarifies the nature difference between nanostructures and bulk of the same substance; Part III deals with the relaxation dynamics of bond under heating and compressing with revealing of rules on the temperature-resolved elastic and plastic properties of low-dimensional materials; Part IV is focused on the asymmetric relaxation dynamics of the hydrogen bond (O:H-O) and the anomalous behav...

Density-functional formulation of the generalized pseudopotential theory. III. Transition-metal interatomic potentials

Science.gov (United States)

Moriarty, John A.

1988-08-01

The first-principles, density-functional version of the generalized pseudopotential theory (GPT) developed in papers I and II of this series [Phys. Rev. B 16, 2537 (1977); 26, 1754 (1982)] for empty- and filled-d-band metals is here extended to pure transition metals with partially filled d bands. The present focus is on a rigorous, real-space expansion of the bulk total energy in terms of widely transferable, structure-independent interatomic potentials, including both central-force pair interactions and angular-force triplet and quadruplet interactions. To accomplish this expansion, a specialized set of starting equations is derived from the basic local-density formalism for a pure metal, including refined expansions for the exchange-correlation terms and a simplified yet accurate representation of the cohesive energy. The parent pseudo-Green's-function formalism of the GPT is then used to develop these equations in a plane-wave, localized-d-state basis. In this basis, the cohesive energy divides quite naturally into a large volume component and a smaller structural component. The volume component,which includes all one-ion intra-atomic energy contributions, already gives a good description of the cohesion in lowest order. The structural component is expanded in terms of weak interatomic matrix elements and gives rise to a multi-ion series which establishes the interatomic potentials. Special attention is focused on the dominant d-electron contributions to this series and complete formal results for the two-ion, three-ion, and four-ion d-state potentials (vd2, vd3, and vd4) are derived. In addition, a simplified model is used to demonstrate that while vd3 can be of comparable importance to vd2, vd4 is inherently small and the series is rapidly convergent beyond three-ion interactions. Analytic model forms are also derived for vd2 and vd3 in the case of canonical d bands. In this limit, vd2 is purely attractive and varies with interatomic distance as r-10, while

Effects of recycling and bonding agent application on bond strength of stainless steel orthodontic brackets.

Science.gov (United States)

Bahnasi, Faisal I; Abd-Rahman, Aida Na; Abu-Hassan, Mohame I

2013-10-01

1) to assess different methods of recycling orthodontic brackets, 2) to evaluate Shear Bond Strength (SBS) of (a) new, (b) recycled and (c) repeated recycled stainless steel brackets (i) with and (ii) without bracket base primer. A total of 180 extracted human premolar teeth and 180 premolar stainless steel brackets were used. One hundred teeth and 100 brackets were divided into five groups of 20-teeth each. Four methods of recycling orthodontic brackets were used in each of the first four groups while the last one (group V) was used as the control. Groups (I-V) were subjected to shear force within half an hour until the brackets debond. SBS was measured and the method showing the highest SBS was selected. A New group (VI) was recycled twice with the selected method. Six subgroups (1-6) were established; the primer was applied for three sub-groups, and the composite was applied for all brackets. Brackets were subjected to the same shear force, and SBS was measured for all sub-groups. There was a significant difference between the mean SBS of the sandblasting method and the means of SBS of each of the other three methods. There was however, no significant difference between the mean SBS of the new bracket and the mean SBS of recycled bracket using sandblasting. The mean SBS of all sub-groups were more than that recommended by Reynolds (17) in 1975. Brackets with primer showed slightly higher SBS compared to those of brackets without bonding agent. To decrease cost, sandblasted recycled orthodontic brackets can be used as an alternative to new brackets. It is recommended to apply a bonding agent on the bracket base to provide greater bond strength. Key words:Recycled bracket, shear bond strength, sandblasting, stainless steel orthodontic bracket.

Effects of recycling and bonding agent application on bond strength of stainless steel orthodontic brackets

Science.gov (United States)

Bahnasi, Faisal I.; Abu-Hassan, Mohame I.

2013-01-01

Objectives: 1) to assess different methods of recycling orthodontic brackets, 2) to evaluate Shear Bond Strength (SBS) of (a) new, (b) recycled and (c) repeated recycled stainless steel brackets (i) with and (ii) without bracket base primer. Study Design: A total of 180 extracted human premolar teeth and 180 premolar stainless steel brackets were used. One hundred teeth and 100 brackets were divided into five groups of 20-teeth each. Four methods of recycling orthodontic brackets were used in each of the first four groups while the last one (group V) was used as the control. Groups (I-V) were subjected to shear force within half an hour until the brackets debond. SBS was measured and the method showing the highest SBS was selected. A New group (VI) was recycled twice with the selected method. Six subgroups (1-6) were established; the primer was applied for three sub-groups, and the composite was applied for all brackets. Brackets were subjected to the same shear force, and SBS was measured for all sub-groups. Results: There was a significant difference between the mean SBS of the sandblasting method and the means of SBS of each of the other three methods. There was however, no significant difference between the mean SBS of the new bracket and the mean SBS of recycled bracket using sandblasting. The mean SBS of all sub-groups were more than that recommended by Reynolds (17) in 1975. Brackets with primer showed slightly higher SBS compared to those of brackets without bonding agent. Conclusion: To decrease cost, sandblasted recycled orthodontic brackets can be used as an alternative to new brackets. It is recommended to apply a bonding agent on the bracket base to provide greater bond strength. Key words:Recycled bracket, shear bond strength, sandblasting, stainless steel orthodontic bracket. PMID:24455081

{Tris[2-(imidazol-2-ylmethyliminoethyl]methylammonium}iron(II tris(perchlorate dihydrate

Directory of Open Access Journals (Sweden)

Greg A. Brewer

2008-01-01

Full Text Available The title complex, [Fe(C19H27N10](ClO43·2H2O, is a new polymorph of an iron(II Schiff base complex of tris(2-aminoethylmethylammonium with imidazole-2-carboxaldehyde. The octahedral FeII atom is bound to three facial imidazole N atoms with average Fe—Nimidazole and Fe—Nimine bond distances of 1.963 (5 and 1.951 (5 Å, respectively. The central N atom of the tripodal ligand is outside the bonding distance at 3.92 Å. The crystal packing is stabilized by the hydrogen-bonding interactions between the two water molecules (acceptor and two of the three imidazole NH groups (donor. The third imidazole NH group (donor forms a hydrogen bond to one of the three perchlorate counter-ions (acceptor.

A Comparative Evaluation of the Effect of Bonding Agent on the Tensile Bond Strength of Two Pit and Fissure Sealants Using Invasive and Non-invasive Techniques: An in-vitro Study.

Science.gov (United States)

Singh, Shamsher; Adlakha, Vivek; Babaji, Prashant; Chandna, Preetika; Thomas, Abi M; Chopra, Saroj

2013-10-01

Newer technologies and the development of pit and fissure sealants have shifted the treatment philosophy from 'drill and fill' to that of 'seal and heal'. The purpose of this in-vitro study was to evaluate the effects of bonding agents on the tensile bond strengths of two pit and fissure sealants by using invasive and non-invasive techniques. One hundred and twenty bicuspids were collected and teeth were divided into two groups: Group-I (Clinpro) and Group-II (Conseal f) with 60 teeth in each group. For evaluating tensile bond strengths, occlusal surfaces of all the teeth were flattened by reducing buccal and lingual cusps without disturbing fissures. Standardised polyvinyl tube was bonded to occlusal surfaces with respective materials. Sealants were applied, with or without bonding agents, in increments and they were light cured. Tensile bond strengths were determined by using Universal Testing Machine. Data were then statistically analysed by using Student t-test for comparison. A statistically significant difference was found in tensile bond strength in invasive with bonding agent group than in non-invasive with bonding agent group. This study revealed that invasive techniques increase the tensile bond strengths of sealants as compared to non- invasive techniques and that the use of a bonding agent as an intermediate layer between the tooth and fissure sealant is beneficial for increasing the bond strength.

Synthesis, Characterization and Antimicrobial Studies of a New Mannich Base N-[Morpholino(phenylmethyl]acetamide and Its Cobalt(II, Nickel(II and Copper(II Metal Complexes

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L. Muruganandam

2012-01-01

Full Text Available A new Mannich base N-[morpholino(phenylmethyl]acetamide (MBA, was synthesized and characterized by spectral studies. Chelates of MBA with cobalt(II, nickel(II and copper(II ions were prepared and characterized by elemental analyses, IR and UV spectral studies. MBA was found to act as a bidentate ligand, bonding through the carbonyl oxygen of acetamide group and CNC nitrogen of morpholine moiety in all the complexes. Based on the magnetic moment values and UV-Visible spectral data, tetracoordinate geometry for nitrato complexes and hexacoordinate geometry for sulphato complexes were assigned. The antimicrobial studies show that the Co(II nitrato complex is more active than the other complexes.

Study of the structure and chemical bonding of crystalline Ge_4Sb_2Te_7 using first principle calculations

International Nuclear Information System (INIS)

Singh, Janpreet; Singh, Satvinder; Tripathi, S. K.; Singh, Gurinder; Kaura, Aman

2016-01-01

The atomic arrangements and chemical bonding of stable Ge_4Sb_2Te_7 (GeTe rich), a phase-change material, have been investigated by means of ab initio total energy calculations. To study the atomic arrangement, GeTe block is considered into -TeSbTeSbTe- block and -Te-Te- layer in the stacking I and II respectively. The stacking I is energetically more stable than the stacking II. The reason for more stability of the stacking I has been explained. The chemical bonding has been studied with the electronic charge density distribution around the atomic bonds. The quantity of electronic charge loosed or gained by atoms has been calculated using the Bader charge analysis. The metallic character has been studied using band structures calculations. The band gap for the stacking I and II is 0.463 and 0.219 eV respectively.

Preparation, infrared, raman and nmr spectra of N,N'-diethylthiourea complexes with zinc(II), cadmium(II) and mercury(II) halides

Energy Technology Data Exchange (ETDEWEB)

Marcotrigiano, G [Bari Univ. (Italy). Cattedra di Chimica, Facolta di Medicina-Veterinaria

1976-05-01

Several complexes of N,N'-diethylthiourea (Dietu) with zinc(II), cadmium(II) and mercury(II) halides were prepared and characterized by i.r. (4000-60 cm/sup -1/), raman (400-60 cm/sup -1/), in the solid state and n.m.r. and conductometric methods in solution. The complexes Zn(Dietu)/sub 2/X/sub 2/, Cd(Dietu)/sub 2/X/sub 2/ (X=Cl, Br, I) and Hg(Dietu)/sub 2/X/sub 2/ (X=Br, I) are tetrahedral species in which intramolecular -NH...X interactions have been observed. The 1:1 mercury(II) complexes, Hg(Dietu)X/sub 2/ (X=Cl, Br), appear to have a dimeric tetrahedral halide-bridged structure in the solid state. In all these complexes N,N'-diethylthiourea is sulphur-bonded to the metal.

Nature of bonding forces between two hydrogen-passivated silicon wafers

DEFF Research Database (Denmark)

Stokbro, Kurt; Nielsen, E.; Hult, E.

1998-01-01

The nature and strength of the bonding forces between two II-passivated Si surfaces are studied with the density-functional theory, using an approach based on recent theoretical advances in understanding of van der Waals forces between two surfaces. Contrary to previous suggestions of van der Waals...

Spiral chain structure of high pressure selenium-II' and sulfur-II from powder x-ray diffraction

International Nuclear Information System (INIS)

Fujihisa, Hiroshi; Yamawaki, Hiroshi; Sakashita, Mami; Yamada, Takahiro; Honda, Kazumasa; Akahama, Yuichi; Kawamura, Haruki; Le Bihan, Tristan

2004-01-01

The structure of high pressure phases, selenium-II ' (Se-II ' ) and sulfur-II (S-II), for α-Se 8 (monoclinic Se-I) and α-S 8 (orthorhombic S-I) was studied by powder x-ray diffraction experiments. Se-II ' and S-II were found to be isostructural and to belong to the tetragonal space group I4 1 /acd, which is made up of 16 atoms in the unit cell. The structure consisted of unique spiral chains with both 4 1 and 4 3 screws. The results confirmed that the structure sequence of the pressure-induced phase transitions for the group VIb elements depended on the initial molecular form. The chemical bonds of the phases are also discussed from the interatomic distances that were obtained

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

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Mehdi Ravadgar

2013-09-01

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

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

Directory of Open Access Journals (Sweden)

Mehdi Ravadgar

2013-09-01

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

Comparison of shear bond strengths of conventional orthodontic composite and nano-ceramic restorative composite: an in vitro study.

Science.gov (United States)

Nagar, Namit; Vaz, Anna C

2013-01-01

To compare the shear bond strength of a nano-ceramic restorative composite Ceram-X Mono(TM♦), a restorative resin with the traditional orthodontic composite Transbond XT(TM†) and to evaluate the site of bond failure using Adhesive Remnant Index. Sixty extracted human premolars were divided into two groups of 30 each. Stainless steel brackets were bonded using Transbond XT(TM†) (Group I) and Ceram-X Mono(TM♦) (Group II) according to manufacturer's protocol. Shear bond strength was measured on Universal testing machine at crosshead speed of 1 mm/minute. Adhesive Remnant Index scores were assigned to debonded brackets of each group. Data was analyzed using unpaired 't' test and Chi square test. The mean shear bond strength of Group I (Transbond XT(TM†)) was 12.89 MPa ± 2.19 and that of Group II (Ceram-X Mono(TM)) was 7.29 MPa ± 1.76. Unpaired 't' test revealed statistically significant differences amongst the shear bond strength of the samples measured. Chi-square test revealed statistically insignificant differences amongst the ARI scores of the samples measured. Ceram-X Mono(TM♦) had a lesser mean shear bond strength when compared to Transbond XT(TM†) which was statistically significant difference. However, the mean shear bond of Ceram X Mono was within the clinically acceptable range for bonding. Ceram-X Mono(TM†) and Transbond XT(TM†) showed cohesive fracture of adhesive in 72.6% and 66.6% of the specimens, respectively.

Comparison of shear bond strengths of conventional orthodontic composite and nano-ceramic restorative composite: An in vitro study

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Namit Nagar

2013-01-01

Full Text Available Objectives: To compare the shear bond strength of a nano-ceramic restorative composite Ceram-X MonoTM♦, a restorative resin with the traditional orthodontic composite Transbond XTTM† and to evaluate the site of bond failure using Adhesive Remnant Index. Materials and Methods: Sixty extracted human premolars were divided into two groups of 30 each. Stainless steel brackets were bonded using Transbond XTTM† (Group I and Ceram-X MonoTM♦ (Group II according to manufacturer′s protocol. Shear bond strength was measured on Universal testing machine at crosshead speed of 1 mm/minute. Adhesive Remnant Index scores were assigned to debonded brackets of each group. Data was analyzed using unpaired ′t′ test and Chi square test. Results: The mean shear bond strength of Group I (Transbond XTTM† was 12.89 MPa ± 2.19 and that of Group II (Ceram-X MonoTM was 7.29 MPa ± 1.76. Unpaired ′t′ test revealed statistically significant differences amongst the shear bond strength of the samples measured. Chi-square test revealed statistically insignificant differences amongst the ARI scores of the samples measured. Conclusions: Ceram-X MonoTM♦ had a lesser mean shear bond strength when compared to Transbond XTTM† which was statistically significant difference. However, the mean shear bond of Ceram X Mono was within the clinically acceptable range for bonding. Ceram-X MonoTM† and Transbond XTTM† showed cohesive fracture of adhesive in 72.6% and 66.6% of the specimens, respectively.

The Effect of Artificial Aging on The Bond Strength of Heat-activated Acrylic Resin to Surface-treated Nickel-chromium-beryllium Alloy.

Science.gov (United States)

Al Jabbari, Youssef S; Zinelis, Spiros; Al Taweel, Sara M; Nagy, William W

2016-01-01

The debonding load of heat-activated polymethylmethacrylate (PMMA) denture base resin material to a nickel-chromium-beryllium (Ni-Cr-Be) alloy conditioned by three different surface treatments and utilizing two different commercial bonding systems was investigated. Denture resin (Lucitone-199) was bonded to Ni-Cr-Be alloy specimens treated with Metal Primer II, the Rocatec system with opaquer and the Rocatec system without opaquer. Denture base resin specimens bonded to non-treated sandblasted Ni-Cr-Be alloy were used as controls. Twenty samples for each treatment condition (80 specimens) were tested. The 80 specimens were divided into two categories, thermocycled and non-thermocycled, containing four groups of ten specimens each. The non-thermocycled specimens were tested after 48 hours' storage in room temperature water. The thermocycled specimens were tested after 2,000 cycles in 4°C and 55°C water baths. The debonding load was calculated in Newtons (N), and collected data were subjected by non parametric test Kruskal-Wallis One Way Analysis of Variance on Ranks and Dunn's post hoc test at the α = 0.05. The Metal Primer II and Rocatec system without opaquer groups produced significantly higher bond strengths (119.9 and 67.6 N), respectively, than did the sandblasted and Rocatec system with opaquer groups, where the bond strengths were 2.6 N and 0 N, respectively. The Metal Primer II was significantly different from all other groups (P<0.05). The bond strengths of all groups were significantly decreased (P<0.05) after thermocycling. Although thermocycling had a detrimental effect on the debonding load of all surface treatments tested, the Metal Primer II system provided higher values among all bonding systems tested, before and after thermocycling.

trans-Bis(N,N-diethylethylenediaminenickel(II dibromide

Directory of Open Access Journals (Sweden)

James P. Donahue

2011-01-01

Full Text Available The structure of the title compound, [Ni(C6H16N22]Br2 or [Ni(Et2en2]Br2 (Et2en is asymmetric N,N-diethylethylenediamine, containing an NiII atom (site symmetry overline{1} in square-planar NiN4 coordination, is described and contrasted with related structures containing NiII in octahedral coordination with axial X− ligands (X− = variable anions. The dialkylated N atom has an appreciably longer bond length to the NiII atom [1.9666 (13 Å] than does the unsubstituted N atom [1.9202 (14 Å]. The Ni—N bond lengths in [Ni(Et2en2]Br2 are significantly shorter than corresponding values in tetragonally distorted [Ni(Et2en2X2] compounds (X = −O2CCF3, OH2, or −NCS, which have a triplet ground state. The electronic configuration in these axially ligated [Ni(Et2en2X2] compounds populates the metal-based dx2-y2 orbital, which is Ni—N antibonding in character. Each Et2en ligand in each [Ni(Et2en2]2+ cation forms a pair of N—H...Br hydrogen bonds to the Br− anions, one above and below the NiN4 square plane. Thus, a ribbon of alternating Br− pairs and [Ni(Et2en2]2+ cations that are canted at 65° relative to one another is formed by hydrogen bonds.

PhnY and PhnZ comprise a new oxidative pathway for enzymatic cleavage of a carbon-phosphorus bond

DEFF Research Database (Denmark)

McSorley, Fern R.; Wyatt, Peter W.; Martinez, Ascuncion

2012-01-01

The sequential activities of PhnY, an α-ketoglutarate/Fe(II)-dependent dioxygenase, and PhnZ, a Fe(II)-dependent enzyme of the histidine-aspartate motif hydrolase family, cleave the carbon-phosphorus bond of the organophosphonate natural product 2-aminoethylphosphonic acid. PhnY adds a hydroxyl...... group to the α-carbon, yielding 2-amino-1-hydroxyethylphosphonic acid, which is oxidatively converted by PhnZ to inorganic phosphate and glycine. The PhnZ reaction represents a new enzyme mechanism for metabolic cleavage of a carbon-phosphorus bond....

Evaluation of the effect of three innovative recyling methods on the shear bond strength of stainless steel brackets-an in vitro study.

Science.gov (United States)

Gupta, Neeraj; Kumar, Dilip; Palla, Aparna

2017-04-01

Orthodontists are commonly faced with the decision of what to do with debonded or inaccurately positioned brackets. An economical option to this dilemma is to recycle the brackets. Many recycling methods have been proposed, but the optimal bond strength of these recycled brackets needs further evaluation. Objectives: To evaluate and compare the effect of three recycling methods: (i) Sandblasting (ii) Sandblasting / direct flaming (iii) Sandblasting /direct flaming /acid bath solution on shear bond strength (SBS) of stainless steel brackets. Eighty human premolars were bonded with premolar stainless steel brackets as per manufacturer's instructions. The teeth were divided into 4 groups (n=20): Recycling and initial debonding was not done in Control group (Group I). After initial bonding, the brackets in the rest of the three experimental groups were debonded and recycled by following methods: (i) Sandblasting (Group II) (ii) Sandblasting /direct flaming (Group III) (iii) Sandblasting /direct flaming /acid bath solution (Group IV). Further the recycled brackets were bonded. The specimens were then subjected to testing in a Universal machine. The evaluation of the variation of the shear bond strength (SBS) among test groups was done using one-way ANOVA test and inter-experimental group comparison was done by Newman-Keuls multiple post hoc procedure. Group I (8.6510±1.3943MPa) showed the highest bond strength followed by Group II (5.0185±0.9758MPa), Group IV (2.30±0.65MPa) and Group III (2.0455± 0.6196MPa). Statistically significant variations existed in the shear bond strength (SBS) in all groups analyzed except between Group III and Group IV. The following conclusions were drawn from the study: 1. Shear bond strength of new brackets is significantly higher than the recycled brackets. 2. Brackets sandblasted with 90µm aluminium oxide particle air-abrasion showed significantly higher shear bond strength compared to direct flaming/sandblasting and direct flaming

Bond strengths of different orthodontic adhesives after enamel conditioning with the same self-etching primer.

Science.gov (United States)

Scougall-Vilchis, Rogelio J; Zárate-Díaz, Chrisel; Kusakabe, Shusuke; Yamamoto, Kohji

2010-05-01

To determine the shear bond strengths (SBS) of stainless steel brackets bonded with seven light-cured orthodontic adhesives after the enamel was conditioned with the same self-etching primer. A total of 140 extracted human molars were randomly divided into seven groups (N = 20). In all the groups, the enamel was conditioned with Transbond Plus SEP (TPSEP). Stainless steel brackets were bonded with the following orthodontic adhesives: Group I, Transbond XT; Group II, Blūgloo; Group III, BeautyOrtho Bond; Group IV, Enlight; Group V, Light Bond; Group VI, Transbond CC; Group VII, Xeno Ortho. The teeth were stored in distilled water at 37 degrees C for 24 hours and debonded with a universal testing machine. The modified adhesive remnant index (ARI) was also recorded. There were no significant differences in the SBS values among the groups: I (18.0 +/- 7.4 MPa); II (18.3 +/- 5.1 MPa); III (14.8 +/- 4.3 MPa); IV (18.3 +/- 7.0 MPa); V (16.4 +/- 4.3 MPa); VI (20.3 +/- 5.3 MPa); VII (15.9 +/- 6.4 MPa), but significant differences in ARI were found. The seven orthodontic adhesives evaluated in this study can be successfully used for bonding stainless steel brackets when the enamel is conditioned with TPSEP, however, the differences among some groups might influence the clinical bond strengths. In addition, the amount of residual adhesive remaining on the teeth after debonding differed among the adhesives. Further studies are required to better understand the differences in SBS and ARI.

Effect of Erbium:yttrium Aluminum Garnet Laser on Bond Strength of ...

African Journals Online (AJOL)

2017-06-28

Jun 28, 2017 ... leakage have been shown in vitro in cavities with the cervical margin ... that used a water‑based adhesive in Class II preparations found that the bond .... than 80% power to detect significant differences with a. 0.58 effect size ...

Entropic multiple-relaxation-time multirange pseudopotential lattice Boltzmann model for two-phase flow

Science.gov (United States)

Qin, Feifei; Mazloomi Moqaddam, Ali; Kang, Qinjun; Derome, Dominique; Carmeliet, Jan

2018-03-01

An entropic multiple-relaxation-time lattice Boltzmann approach is coupled to a multirange Shan-Chen pseudopotential model to study the two-phase flow. Compared with previous multiple-relaxation-time multiphase models, this model is stable and accurate for the simulation of a two-phase flow in a much wider range of viscosity and surface tension at a high liquid-vapor density ratio. A stationary droplet surrounded by equilibrium vapor is first simulated to validate this model using the coexistence curve and Laplace's law. Then, two series of droplet impact behavior, on a liquid film and a flat surface, are simulated in comparison with theoretical or experimental results. Droplet impact on a liquid film is simulated for different Reynolds numbers at high Weber numbers. With the increase of the Sommerfeld parameter, onset of splashing is observed and multiple secondary droplets occur. The droplet spreading ratio agrees well with the square root of time law and is found to be independent of Reynolds number. Moreover, shapes of simulated droplets impacting hydrophilic and superhydrophobic flat surfaces show good agreement with experimental observations through the entire dynamic process. The maximum spreading ratio of a droplet impacting the superhydrophobic flat surface is studied for a large range of Weber numbers. Results show that the rescaled maximum spreading ratios are in good agreement with a universal scaling law. This series of simulations demonstrates that the proposed model accurately captures the complex fluid-fluid and fluid-solid interfacial physical processes for a wide range of Reynolds and Weber numbers at high density ratios.

Safety aspects of advanced fuels irradiations in EBR-II

International Nuclear Information System (INIS)

Lehto, W.K.

1975-09-01

Basic safety questions such as MFCI, loss-of-Na bond, pin behavior during design basis transients, and failure propagation were evaluated as they pertain to advanced fuels in EBR-II. With the exception of pin response to the unlikely loss-of-flow transient, the study indicates that irradiation of significant numbers of advanced fueled subassemblies in EBR-II should pose no safety problems. The analysis predicts, however, that Na boiling may occur during the postulated design basis unlikely loss-of-flow transient in subassemblies containing He-bonded fuel pins with the larger fuel-clad gaps. The calculations indicate that coolant temperatures at top of core in the limiting S/A's, containing the He bonded pins, would reach approximately 1480 0 F during the transient without application of uncertainty factors. Inclusion of uncertainties could result in temperature predictions which approach coolant boiling temperatures (1640 0 F). Further analysis of He-bonded pins is being done in this potential problem area, e.g., to apply best estimates of uncertainty factors and to determine the sensitivity of the preliminary results to gap conductance

Micro-CT evaluation of microleakage under orthodontic ceramic brackets bonded with different bonding techniques and adhesives.

Science.gov (United States)

Öztürk, Fırat; Ersöz, Mustafa; Öztürk, Seyit Ahmet; Hatunoğlu, Erdem; Malkoç, Sıddık

2016-04-01

The aim of this study was to evaluate microleakage under orthodontic ceramic brackets bonded with direct and different indirect bonding techniques and adhesives using micro-computed tomography. A total of 30 human maxillary premolars were randomly separated into five groups with six teeth in each group. In group I, teeth were bonded directly with Transbond XT (3M Unitek). In group II, group III, group IV, and group V, teeth were bonded through an indirect technique with Custom I.Q. (Reliance Orthodontic Products), Sondhi Rapid-Set (3M Unitek), RMbond (RMO), and Transbond IDB (3M Unitek), respectively, following the manufacturer's instructions. Micro-CT system model 1172 of Skyscan (Kontich, Belgium) was used to scan all samples. NRecon (Skyscan) version 1.6, CT-Analyser V.1.11 (Skyscan), and TView (SkyScan, Bvba) software programs were used for microleakage evaluation. Microleakage values between the test groups were assessed using the Kruskal-Wallis test, while the Wilcoxon signed rank test was used for within-group comparisons. The level of significance was set at P Kruskal-Wallis analysis of variance test, there were no significant differences among the tested groups, with regard to volume and percentage (microleakage/region of interest × 100) of microleakage values (P test showed that coronal microleakage volume and percentage values significantly differed for RMbond and Transbond IDB groups. In the study, only ceramic brackets were used and microleakage into mini gaps did not show up on the micro-CT image because 50% silver nitrate solution could not penetrate into mini gaps which are smaller than silver nitrate particles. Use of direct and indirect bonding techniques with different adhesives did not significantly affect the amount of microleakage. © The Author 2015. Published by Oxford University Press on behalf of the European Orthodontic Society. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Shear bond strength of composite to deep dentin after treatment with two different collagen cross-linking agents at varying time intervals.

Science.gov (United States)

Srinivasulu, S; Vidhya, S; Sujatha, M; Mahalaxmi, S

2012-01-01

This in vitro study evaluated the shear bond strength of composite resin to deep dentin using a total etch adhesive after treatment with two collagen cross-linking agents at varying time intervals. Thirty freshly extracted human maxillary central incisors were sectioned longitudinally into equal mesial and distal halves (n=60). The proximal deep dentin was exposed, maintaining a remaining dentin thickness (RDT) of approximately 1 mm. The specimens were randomly divided into three groups based on the surface treatment of dentin prior to bonding as follows: group I (n=12, control): no prior dentin surface treatment; group II (n=24): dentin surface pretreated with 10% sodium ascorbate; and group III (n=24): dentin surface pretreated with 6.5% proanthocyanidin. Groups II and III were further subdivided into two subgroups of 12 specimens each, based on the pretreatment time of five minutes (subgroup A) and 10 minutes (subgroup B). Shear bond strength of the specimens was tested with a universal testing machine, and the data were statistically analyzed. Significantly higher shear bond strength to deep dentin was observed in teeth treated with 10% sodium ascorbate (group II) and 6.5% proanthocyanidin (group III) compared to the control group (group I). Among the collagen cross-linkers used, specimens treated with proanthocyanidin showed significantly higher shear bond strength values than those treated with sodium ascorbate. No significant difference was observed between the five-minute and 10-minute pretreatment times in groups II and III. It can be concluded that dentin surface pretreatment with both 10% sodium ascorbate and 6.5% proanthocyanidin resulted in significant improvement in bond strength of resin composite to deep dentin.

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

International Nuclear Information System (INIS)

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

2009-01-01

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

Translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I

Science.gov (United States)

Takahashi, Masae; Ishikawa, Yoichi

2013-06-01

We perform dispersion-corrected first-principles calculations, and far-infrared (terahertz) spectroscopic experiments at 4 K, to examine translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I. The calculated frequencies and relative intensities reproduce the observed spectrum to accuracy of 11 cm-1 or less. The stronger one of the two peaks assigned to the translational mode includes the stretching vibration of the weak hydrogen bond between the acetyl groups of a neighboring one-dimensional chain. The calculation of aspirin form II performed for comparison gives the stretching vibration of the weak hydrogen bond in one-dimensional chain.

Shear bond strength of computer-aided design and computer-aided manufacturing feldspathic and nano resin ceramics blocks cemented with three different generations of resin cement.

Science.gov (United States)

Ab-Ghani, Zuryati; Jaafar, Wahyuni; Foo, Siew Fon; Ariffin, Zaihan; Mohamad, Dasmawati

2015-01-01

To evaluate the shear bond strength between the dentin substrate and computer-aided design and computer-aided manufacturing feldspathic ceramic and nano resin ceramics blocks cemented with resin cement. Sixty cuboidal blocks (5 mm × 5 mm × 5 mm) were fabricated in equal numbers from feldspathic ceramic CEREC(®) Blocs PC and nano resin ceramic Lava™ Ultimate, and randomly divided into six groups (n = 10). Each block was cemented to the dentin of 60 extracted human premolar using Variolink(®) II/Syntac Classic (multi-steps etch-and-rinse adhesive bonding), NX3 Nexus(®) (two-steps etch-and-rinse adhesive bonding) and RelyX™ U200 self-adhesive cement. All specimens were thermocycled, and shear bond strength testing was done using the universal testing machine at a crosshead speed of 1.0 mm/min. Data were analyzed using one-way ANOVA. Combination of CEREC(®) Blocs PC and Variolink(®) II showed the highest mean shear bond strength (8.71 Mpa), while the lowest of 2.06 Mpa were observed in Lava™ Ultimate and RelyX™ U200. There was no significant difference in the mean shear bond strength between different blocks. Variolink(®) II cement using multi-steps etch-and-rinse adhesive bonding provided a higher shear bond strength than the self-adhesive cement RelyX U200. The shear bond strength was not affected by the type of blocks used.

Poly[μ-aqua-di-μ-benzoato-lead(II

Directory of Open Access Journals (Sweden)

Jiantong Li

2009-08-01

Full Text Available The reaction of lead(II nitrate and benzoic acid in aqueous solution yields the title polymer, [Pb(C7H5O22(H2O]n. The asymmetric unit contains one PbII ion, two benzoate ligands and one water molecule. The Pb—O bond distances are in the range 2.494 (4–2.735 (4 Å. The Pb...Pb distance is 4.0683 (4 Å, indicating an insignificant metal–metal interaction. The PbII atom has a distorted pentagonal-bipyramidal geometry chelated by two carboxylate O atoms. The Pb atoms are bridged through a coordinating water molecule and two carboxylate O atoms from another two benzoate ligands, giving an infinite three-dimensional supramolecular structure. O—H...O hydrogen-bonding interactions involved the coordinating water and carboxylate O atoms enhance the stability of the supramolecular arrangement.

Hydrogen bonds of DsrD protein revealed by neutron crystallography

International Nuclear Information System (INIS)

Chatake, Toshiyuki; Higuchi, Yoshiki; Mizuno, Nobuhiro; Tanaka, Ichiro; Niimura, Nobuo; Morimoto, Yukio

2008-01-01

Hydrogen bonds of DNA-binding protein DsrD have been determined by neutron diffraction. In terms of proton donors and acceptors, DsrD protein shows striking differences from other proteins. The features of hydrogen bonds in DsrD protein from sulfate-reducing bacteria have been investigated by neutron protein crystallography. The function of DsrD has not yet been elucidated clearly, but its X-ray crystal structure revealed that it comprises a winged-helix motif and shows the highest structural homology to the DNA-binding proteins. Since any neutron structure of a DNA recognition protein has not yet been obtained, here detailed information on the hydrogen bonds in the winged-helix-motif protein is given and the following features found. (i) The number of hydrogen bonds per amino acid of DsrD is relatively fewer than for other proteins for which neutron structures were determined previously. (ii) Hydrogen bonds are localized between main-chain and main-chain atoms; there are few hydrogen bonds between main-chain and side-chain atoms and between side-chain and side-chain atoms. (iii) Hydrogen bonds inducted by protonation of specific amino acid residues (Glu50) seem to play an essential role in the dimerization of DsrD. The former two points are related to the function of the DNA-binding protein; the three-dimensional structure was mainly constructed by hydrogen bonds in main chains, while the side chains appeared to be used for another role. The latter point would be expected to contribute to the crystal growth of DsrD

Pseudopotential-based electron quantum transport: Theoretical formulation and application to nanometer-scale silicon nanowire transistors

Energy Technology Data Exchange (ETDEWEB)

Fang, Jingtian, E-mail: jingtian.fang@utdallas.edu; Vandenberghe, William G.; Fu, Bo; Fischetti, Massimo V. [Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, Texas 75080 (United States)

2016-01-21

We present a formalism to treat quantum electronic transport at the nanometer scale based on empirical pseudopotentials. This formalism offers explicit atomistic wavefunctions and an accurate band structure, enabling a detailed study of the characteristics of devices with a nanometer-scale channel and body. Assuming externally applied potentials that change slowly along the electron-transport direction, we invoke the envelope-wavefunction approximation to apply the open boundary conditions and to develop the transport equations. We construct the full-band open boundary conditions (self-energies of device contacts) from the complex band structure of the contacts. We solve the transport equations and present the expressions required to calculate the device characteristics, such as device current and charge density. We apply this formalism to study ballistic transport in a gate-all-around (GAA) silicon nanowire field-effect transistor with a body-size of 0.39 nm, a gate length of 6.52 nm, and an effective oxide thickness of 0.43 nm. Simulation results show that this device exhibits a subthreshold slope (SS) of ∼66 mV/decade and a drain-induced barrier-lowering of ∼2.5 mV/V. Our theoretical calculations predict that low-dimensionality channels in a 3D GAA architecture are able to meet the performance requirements of future devices in terms of SS swing and electrostatic control.

Variance Risk Premia on Stocks and Bonds

DEFF Research Database (Denmark)

Mueller, Philippe; Sabtchevsky, Petar; Vedolin, Andrea

We study equity (EVRP) and Treasury variance risk premia (TVRP) jointly and document a number of findings: First, relative to their volatility, TVRP are comparable in magnitude to EVRP. Second, while there is mild positive co-movement between EVRP and TVRP unconditionally, time series estimates...... equity returns for horizons up to 6-months, long maturity TVRP contain robust information for long run equity returns. Finally, exploiting the dynamics of real and nominal Treasuries we document that short maturity break-even rates are a power determinant of the joint dynamics of EVRP, TVRP and their co-movement...... of correlation display distinct spikes in both directions and have been notably volatile since the financial crisis. Third $(i)$ short maturity TVRP predict excess returns on short maturity bonds; $(ii)$ long maturity TVRP and EVRP predict excess returns on long maturity bonds; and $(iii)$ while EVRP predict...

Reactions of sigma-bonded organochromium(III)complexes

International Nuclear Information System (INIS)

Leslie, J.P. II.

1975-12-01

Three projects were carried out, each dealing with the kinetics and mechanism of reactions of sigma-bonded organochromium(III) complexes of the form (H 2 O) 5 CrR 2+ . Part I describes the kinetics of the reaction of dichloromethylchromium(III) ion with chromium(II) ion in aqueous acid. Part II deals with the radioexchange of 4-pyridinomethylchromium(III) ion with 51 Cr 2+ and the kinetics of formation of the organochromium species at 55 0 in 1 M H + . Part III deals with the reactions of Hg 2+ and CH 3 Hg + with a series of (H 2 O) 5 CrR 2+ complexes, in which R is an aliphatic alkyl group, a haloalkyl group, or an aralkyl group

Experimental Tests on Steel Plate-to-Plate Splices Bonded by C-FRPS Laminas with and without Wrapping

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Mario D’Aniello

2016-02-01

Full Text Available The results of an experimental investigation carried out on steel splices bonded by (Carbon-Fiber–Reinforced Polymers C-FRPs are presented in this paper. The main aim of the study is to examine the influence of different parameters on the type of failure and on the ductility of splices. Different configurations of the specimens were considered, including butt and lapped joints using different arrangements for end anchorage of the bonded C-FRP laminas, such as (i external bonding; and (ii anchored jacketing with C-FRP sheets transversally wrapped to the longitudinal axis of the joints. The results in terms of failure modes and response curves are described and discussed, highlighting the potentiality of these types of bonded connections for metal structures. In particular, experimental results showed that (i the failure modes exhibited by both butt and lapped wrapped splices were substantially similar; (ii the wrapped anchoring is beneficial in order to achieve large deformations prior to failure, thus allowing a satisfactory ductility, even though a more timely installation process is necessary.

Structure of selected basic zinc/copper (II) phosphate minerals based upon near-infrared spectroscopy--implications for hydrogen bonding.

Science.gov (United States)

Frost, Ray L; Reddy, B Jagannadha; Palmer, Sara J; Keeffe, Eloise C

2011-03-01

The NIR spectra of reichenbachite, scholzite and parascholzite have been studied at 298 K. The spectra of the minerals are different, in line with composition and crystal structural variations. Cation substitution effects are significant in their electronic spectra and three distinctly different electronic transition bands are observed in the near-infrared spectra at high wavenumbers in the 12,000-7600 cm(-1) spectral region. Reichenbachite electronic spectrum is characterised by Cu(II) transition bands at 9755 and 7520 cm(-1). A broad spectral feature observed for ferrous ion in the 12,000-9000 cm(-1) region both in scholzite and parascholzite. Some what similarities in the vibrational spectra of the three phosphate minerals are observed particularly in the OH stretching region. The observation of strong band at 5090 cm(-1) indicates strong hydrogen bonding in the structure of the dimorphs, scholzite and parascholzite. The three phosphates exhibit overlapping bands in the 4800-4000 cm(-1) region resulting from the combinations of vibrational modes of (PO(4))(3-) units. Copyright © 2010 Elsevier B.V. All rights reserved.

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

Directory of Open Access Journals (Sweden)

Muhammet Kerim Ayar

2014-03-01

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.

ynthesis, theoretical study on Zinc (II and Ni(II complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl thiosemicarbazone

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Fatma Kandemirli

2012-03-01

Full Text Available Zinc(II and nickel(II-complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl thiosemicarbazone] (H2MICP were synthesized and characterized by infrared, ultraviolet and 1H-NMR spectroscopies as well as elemental analysis. Model of H2MICP and its zinc(II and nickel(II-complexes were optimized with B3LYP method using 6-31G(d,p, 6-311G(d,p, 6-311++G(d,p, 6-311++G(2d,2p basis sets. The calculated 1H-NMR, UV and IR spectra data were compared with experimental results. In addition to the Natural Bond Orbital (NBO analysis of H2MICP and its Zinc(II and Nickel(II complexes, Fukui functions of H2MICP were also reported.

In vitro evaluation of influence of salivary contamination on the dentin bond strength of one-bottle adhesive systems

Directory of Open Access Journals (Sweden)

Nujella B.P Suryakumari

2011-01-01

Full Text Available Aim: To evaluate the effect of salivary contamination on the bond strength of one-bottle adhesive systems - (the V generation at various stages during the bonding procedure and to investigate the effect of the contaminant removing treatments on the recovery of bond strengths. Materials and Methods: In this study the V generation one-bottle system - (Adper Single Bond was tested. Fifty caries-free human molars with flat dentin surfaces were randomly divided into five groups of ten teeth each: Group I had 15 second etching with 35% Ortho Phosphoric acid, 15 second rinse and blot dried (Uncontaminated; Group II contaminated and blot dried; Group III contaminated and completely dried; Group IV contaminated, washed, blot dried; Group V contaminated, retched washed, and blot dried. The bonding agent was applied and resin composite (Z-100 3M ESPE was bonded to the treated surfaces using the Teflon mold. The specimens in each group were then subjected to shear bond strength testing in an Instron Universal testing machine at a crosshead speed of 1 mm / minute and the data were subjected to one way ANOVA for comparison among the groups (P<0.05. Results: There was a significant difference between the group that was dried with strong oil-free air after contamination (Group III and the other groups. When the etched surface was contaminated by saliva, there was no statistical difference between the just blot dry, wash, or the re-etching groups (Groups II, IV, V if the dentin surface was kept wet before priming. When the etched dentin surface was dried (Group III the shear bond strength decreased considerably. Conclusion: The bond strengths to the tooth structure of the recent dentin bonding agents are less sensitive to common forms of contamination than assumed. Re-etching without additional mechanical preparation is sufficient to provide or achieve the expected bond strength.

Parental Bonding

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T. Paul de Cock

2014-08-01

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

Experimental evidence and structural modeling of nonstoichiometric (010) surfaces coexisting in hydroxyapatite nano-crystals.

Science.gov (United States)

Ospina, C A; Terra, J; Ramirez, A J; Farina, M; Ellis, D E; Rossi, A M

2012-01-01

High-resolution transmission electron microscopy (HRTEM) and ab initio quantum-mechanical calculations of electronic structure were combined to investigate the structure of the hydroxyapatite (HA) (010) surface, which plays an important role in HA interactions with biological media. HA was synthesized by in vitro precipitation at 37°C. HRTEM images revealed thin elongated rod nanoparticles with preferential growth along the [001] direction and terminations parallel to the (010) plane. The focal series reconstruction (FSR) technique was applied to develop an atomic-scale structural model of the high-resolution images. The HRTEM simulations identified the coexistence of two structurally distinct terminations for (010) surfaces: a rather flat Ca(II)-terminated surface and a zig-zag structure with open OH channels. Density functional theory (DFT) was applied in a periodic slab plane-wave pseudopotential approach to refine details of atomic coordination and bond lengths of Ca(I) and Ca(II) sites in hydrated HA (010) surfaces, starting from the HRTEM model. Copyright © 2011 Elsevier B.V. All rights reserved.

Optimal synthesis of a Ni(II)-dimethylglyoxime ion-imprinted polymer ...

African Journals Online (AJOL)

A Ni(II)-dimethylglyoxime ion-imprinted polymer {Ni(II)-DMG IIP} was optimised by the uniform design experimental ... The bonds formed between the template and the functional monomers in ion- imprinted polymerisation reactions are weaker, non-covalent. (Arshady and Mosbach, 1981; ..... where the polymer did not form.

14N nuclear quadrupole interaction in Cu(II) doped L-alanine

International Nuclear Information System (INIS)

Murgich, J.; Calvo, R.; Oseroff, S.B.; Instituto Venezolano de Investigaciones Cientificas, Caracas. Dept. de Quimica)

1980-01-01

The 14 N nuclear quadrupole interaction tensor Psub(N) measured by ENDOR in Cu(II) doped L-alanine is analyzed in terms of the Townes and Daily theory assuming a tetra-hedrally bonded N atom. The results of this analysis are compared with those for the 14 N in pure L-alanine and it is found that the principal directions of the Psub(N) tensor are drastically changed upon metal complexation as a consequence of the higher electron affinity of Cu(II) with respect to C and H. Comparison of the corresponding bond populations in pure and Cu(II) doped L-alanine indicates that the Cu draws 0.11 more electron from the N than the substituted H atom. (orig.)

Effects of surface treatment and artificial aging on the shear bond strength of orthodontic brackets bonded to four different provisional restorations.

Science.gov (United States)

Al Jabbari, Youssef S; Al Taweel, Sara M; Al Rifaiy, Mohammed; Alqahtani, Mohammed Q; Koutsoukis, Theodoros; Zinelis, Spiros

2014-07-01

To evaluate the combined effects of material type, surface treatment, and thermocycling on the bond strength of orthodontic brackets to materials used for the fabrication of provisional crowns. Four materials were included in this study (ProTemp, Trim Plus, Trim II, and Superpont C+B). Sixty cylindrical specimens (1 × 3 cm) were prepared from each material and equally divided into three groups. The first group was ground with silica carbide paper, the second was polished with pumice, and the last group was sandblasted with 50-µm aluminum oxide particles. Stainless-steel maxillary central incisor brackets (Victory Series, 3M) were bonded to the provisional material specimens with Transbond XT light-cured composite resin, and half of the specimens from each group were thermocycled 500 times in 5°C and 55°C water baths. Then the brackets were debonded with shear testing, and the results were statistically analyzed by three-way analysis of variance and Tukey's multiple-comparison tests at α  =  0.05. Adhesive Remnant Index (ARI) was also identified. Before and after thermocycling, ProTemp materials showed the highest shear bond strength with orthodontic brackets (10.3 and 13.1 MPa, respectively). The statistical analysis indicated an interaction among the three independent variables (P < .05) and statistically significant differences in bond strength among provisional materials (P < .001), surface treatments (P < .001), and thermocycling (P < .05). According to the ARI, most groups demonstrated adhesive failure. The provisional material type, surface treatment, and artificial aging have a significant effect on bond strength. Sandblasting treatment exerts a beneficial effect on shear bond strength.

Degree of conversion and bond strength of resin-cements to feldspathic ceramic using different curing modes

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Veridiana Resende NOVAIS

Full Text Available Abstract Resin cements have led to great advances in dental ceramic restoration techniques because of their ability to bond to both dental structures and restorative materials. Objective The aim of this study was to assess the performance of resin cements when different curing modes are used, by evaluating the degree of conversion and bond strength to a ceramic substrate. Material and Methods Three resin cements were evaluated, two dual-cured (Variolink II and RelyX ARC and one light-cured (Variolink Veneer. The dual-cured resin cements were tested by using the dual activation mode (base and catalyst and light-activation mode (base paste only. For degree of conversion (DC (n=5, a 1.0 mm thick feldspathic ceramic disc was placed over the resin cement specimens and the set was light activated with a QTH unit. After 24 h storage, the DC was measured with Fourier transform infrared spectroscopy (FTIR. For microshear bond strength testing, five feldspathic ceramic discs were submitted to surface treatment, and three cylindrical resin cement specimens were bonded to each ceramic surface according to the experimental groups. After 24 h, microshear bond testing was performed at 0.5 mm/min crosshead speed until the failure. Data were submitted to one-way ANOVA followed by Tukey test (p<0.05. Scanning electron microscopy (SEM was used for classifying the failure modes. Results Higher DC and bond strength values were shown by the resin cements cured by using the dual activation mode. The Variolink II group presented higher DC and bond strength values when using light-activation only when compared with the Variolink Veneer group. Conclusion The base paste of dual-cured resin cements in light-activation mode can be used for bonding translucent ceramic restorations of up to or less than 1.0 mm thick.

OXIDATION OF CYCLIC AMINES BY MOLYBDENUM(II) AND ...

African Journals Online (AJOL)

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metal is in formal oxidation state +2. Since no reduction can take place without oxidation and vice versa, we can reasonably say the reduction of Mo(II) and W(II) species is accompanied by oxidation of the amine. At this juncture, we should point out that C=N bonds are also known to absorb IR radiation in the same spectral ...

Bis(5,5-diphenylhydantoinato-κN3(ethylenediaminezinc(II

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Xilan Hu

2009-11-01

Full Text Available In the title compound, [Zn(C15H11N2O22(C2H8N2], the ZnII atom is coordinated in a distorted tetrahedral geometry. Intramolecular N—H...O, C—H...O and C—H...N hydrogen bonds occur. In the crystal, molecules are linked by intermolecular N—H...O hydrogen bonds, forming a three-dimensional network.

Dichloridobis(N,N,N′,N′-tetramethylthiourea-κSmercury(II

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Sidra Nawaz

2010-08-01

Full Text Available In the title compound, [HgCl2(C5H12N2S2], the HgII atom is located on a twofold rotation axis and is bonded in a distorted tetrahedral coordination mode to two chloride ions and to two tetramethylthiourea (tmtu molecules through their S atoms. The crystal structure is stabilized by C—H...N and C—H...S hydrogen bonds.

Advanced Thermal Protection Systems (ATPS), Aerospace Grade Carbon Bonded Carbon Fiber Material, Phase II

Data.gov (United States)

National Aeronautics and Space Administration — Carbon bonded carbon fiber (CBCF) insulating material is the basis for several highly successful NASA developed thermal protection systems (TPS). Included among...

The extended variant of the bond valence-bond length correlation curve for boron(III)-oxygen bonds

International Nuclear Information System (INIS)

Sidey, Vasyl

2015-01-01

The extended variant of the bond valence (s)-bond length (r) correlation curve for boron(III)-oxygen bonds has been closely approximated using the three-parameter function s = [k/(r - l)] - m, where s is measured in valence units (vu), r is measured in Aa, k = 0.53 Aa.vu, l = 0.975(1) Aa and m = 0.32 vu. The function s = exp[(r 0 - r)/b] traditionally used in the modern bond valence model requires the separate set of the bond valence parameters (r 0 = 1.362 Aa; b = 0.23 Aa) in order to approximate the above s-r curve for the bonds shorter than ∝1.3 Aa.

Understanding Bonds - Denmark

DEFF Research Database (Denmark)

Rimmer, Nina Røhr

2016-01-01

Undervisningsmateriale. A bond is a debt security, similar to an ”I Owe You document” (IOU). When you purchase a bond, you are lending money to a government, municipality, corporation, federal agency or other entity known as the issuer. In return for the loan, the issuer promises to pay you...... 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...... securities and foreign government bonds....

Activation of the Hg-C Bond of Methylmercury by [S2]-Donor Ligands.

Science.gov (United States)

Karri, Ramesh; Banerjee, Mainak; Chalana, Ashish; Jha, Kunal Kumar; Roy, Gouriprasanna

2017-10-16

Here we report that [S 2 ]-donor ligands Bmm OH , Bmm Me , and Bme Me bind rapidly and reversibly to the mercury centers of organomercurials, RHgX, and facilitate the cleavage of Hg-C bonds of RHgX to produce stable tetracoordinated Hg(II) complexes and R 2 Hg. Significantly, the rate of cleavage of Hg-C bonds depends critically on the X group of RHgX (X = BF 4 - , Cl - , I - ) and the [S 2 ]-donor ligands used to induce the Hg-C bonds. For instance, the initial rate of cleavage of the Hg-C bond of MeHgI induced by Bme Me is almost 2-fold higher than the initial rate obtained by Bmm OH or Bmm Me , indicating that the spacer between the two imidazole rings of [S 2 ]-donor ligands plays a significant role here in the cleavage of Hg-C bonds. Surprisingly, we noticed that the initial rate of cleavage of the Hg-C bond of MeHgI induced by Bme Me (or Bmm Me ) is almost 10-fold and 100-fold faster than the cleavage of Hg-C bonds of MeHgCl and [MeHg]BF 4 respectively, under identical reaction conditions, suggesting that the Hg-C bond of [MeHg]BF 4 is highly inert at room temperature (21 °C). We also show here that the nature of the final stable cleaved products, i.e. Hg(II) complexes, depends on the X group of RHgX and the [S 2 ]-donor ligands. For instance, the reaction of Bmm Me with MeHgCl (1:1 molar ratio) afforded the formation of the 16-membered metallacyclic dinuclear mercury compound (Bmm Me ) 2 Hg 2 Cl 4 , in which the two Cl atoms are located inside the ring, whereas due to the large size of the I atom, a similar reaction with MeHgI yielded polymeric [(Bmm Me ) 2 HgI 2 ] m ·(MeHgI) n . However, the treatment of Bmm Me with ionic [RHg]BF 4 led to the formation of the tetrathione-coordinated mononuclear mercury compound [(Bmm Me ) 2 Hg](BF 4 ) 2 , where BF 4 - serves as a counteranion.

26 CFR 1.1397E-1T - Qualified zone academy bonds (temporary).

Science.gov (United States)

2010-04-01

... section 148(b)(3)(B) (relating to an exception to the definition of “investment property” for specified..., remedial actions, eligible issuers, arbitrage investment restrictions, and information reporting. (2... arbitrage investment restrictions on tax-exempt bonds in § 1.148-1(b). (ii) Applicable definition of...

The chemical bond in inorganic chemistry the bond valence model

CERN Document Server

Brown, I David

2016-01-01

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

Structure of the Hydrated Platinum(II) Ion And the Cis-Diammine-Platinum(II) Complex in Acidic Aqueous Solution: An EXAFS Study

Energy Technology Data Exchange (ETDEWEB)

Jalilehvand, F.; Laffin, L.J.

2009-05-18

Careful analysis of Pt L{sub 3}-edge extended X-ray absorption fine structure (EXAFS) spectra shows that the hydrated platinum(II) ion in acidic (HClO{sub 4}) aqueous solution binds four water molecules with the Pt-O bond distance 2.01(2) {angstrom} and one (or two) in the axial position at 2.39(2) {angstrom}. The weak axial water coordination is in accordance with the unexpectedly small activation volume previously reported for water exchange in an interchange mechanism with associative character. The hydrated cis-diammineplatinum(II) complex has a similar coordination environment with two ammine and two aqua ligands strongly bound with Pt-O/N bond distances of 2.01(2) {angstrom} and, in addition, one (or two) axial water molecule at 2.37(2) {angstrom}. This result provides a new basis for theoretical computational studies aiming to connect the function of the anticancer drug cis-platin to its ligand exchange reactions, where usually four-coordinated square planar platinum(II) species are considered as the reactant and product. {sup 195}Pt NMR spectroscopy has been used to characterize the Pt(II) complexes.

Amalgam shear bond strength to dentin using different bonding agents.

Science.gov (United States)

Vargas, M A; Denehy, G E; Ratananakin, T

1994-01-01

This study evaluated the shear bond strength of amalgam to dentin using five different bonding agents: Amalgambond Plus, Optibond, Imperva Dual, All-Bond 2, and Clearfil Liner Bond. Flat dentin surfaces obtained by grinding the occlusal portion of 50 human third molars were used for this study. To contain the amalgam on the tooth surface, cylindrical plastic molds were placed on the dentin and secured with sticky wax. The bonding agents were then applied according to the manufacturers' instructions or light activated and Tytin amalgam was condensed into the plastic molds. The samples were thermocycled and shear bond strengths were determined using an Instron Universal Testing Machine. Analysis by one-way ANOVA indicated significant difference between the five groups (P < 0.05). The bond strength of amalgam to dentin was significantly higher with Amalgambond Plus using the High-Performance Additive than with the other four bonding agents.

Electron and positron characteristics in Al_xIn_1_−_xSb: A comparative study performed by using a pseudopotential approach

International Nuclear Information System (INIS)

Fares, Nour El-Houda; Bouarissa, Nadir

2016-01-01

Highlights: • Electron band structure and related properties in Al_xIn_1_−_xSb. • Positron characteristics in Al_xIn_1_−_xSb. • Differences and similarities between electronic and positronic properties in Al_xIn_1_−_xSb. • Investigation of positron annihilation in Al_xIn_1_−_xSb semiconductor alloys. - Abstract: Based on a pseudopotential approach under the virtual-crystal approximation, the electron and positron band structures and their derived properties have been investigated for zinc-blende Al_xIn_1_−_xSb ternary semiconductor alloys. The effect of compositional disorder on electron and positron band structures has been examined and discussed. Moreover, the differences and the similarities between electron and positron characteristics in the material system of interest have been analyzed. The present study reveals possibilities for the investigation of the positron annihilation in Al_xIn_1_−_xSb.

Bis(2-methoxybenzylammonium diaquabis(dihydrogen diphosphato-κ2O,O′manganate(II dihydrate

Directory of Open Access Journals (Sweden)

Adel Elboulali

2013-11-01

Full Text Available The asymmetric unit of the title compound, (C8H12NO2[Mn(H2P2O72(H2O2]·2H2O, consists of half an MnII complex anion, a 2-methoxybenylammonium cation and a solvent water molecule. The MnII complex anion lies across an inversion center, and has a slightly distorted octahedral coordination environment for the MnII ion, formed by two bidentate dihydrogendiphosphate ligands and two water molecules. In the crystal, the components are linked by O—H...O and N—H...O hydrogen bonds, forming layers parallel to (100. An intramolecular N—H...O hydrogen bond is also observed.

(μ-Ethane-1,1,2,2-tetracarboxylatobis[tetraaquamanganese(II

Directory of Open Access Journals (Sweden)

Meng-Wei Xue

2011-04-01

Full Text Available In the centrosymmetric title molecule, [Mn2(C6H2O8(H2O8], the MnII atom is in an octahedral environment coordinated by six O-atom donors from water molecules and ethane-1,1,2,2-tetracarboxylate ligands. The crystal structure features a three-dimensional hydrogen-bonding network based on a strong and distinctive pattern of O—H...O hydrogen-bonding interactions.

Characterization of electron-deficient chemical bonding of diborane with attosecond electron wavepacket dynamics and laser response

International Nuclear Information System (INIS)

Yonehara, Takehiro; Takatsuka, Kazuo

2009-01-01

We report a theoretical study of non-adiabatic electrons-nuclei coupled dynamics of diborane H 2 BH 2 BH 2 under several types of short pulse lasers. This molecule is known to have particularly interesting geometrical and electronic structures, which originate from the electron-deficient chemical bondings. We revisit the chemical bonding of diborane from the view point of electron wavepacket dynamics coupled with nuclear motions, and attempt to probe the characteristics of it by examining its response to intense laser fields. We study in the following three aspects, (i) bond formation of diborane by collision between two monoboranes, (ii) attosecond electron wavepacket dynamics in the ground state and first excited state by circularly polarized laser pulse, and (iii) induced fragmentation back to monoborane molecules by linearly polarized laser. The wave lengths of two types of laser field employed are 200 nm (in UV range) and 800 nm (in IR range), and we track the dynamics from hundreds of attoseconds up to few tens of femtoseconds. To this end, we apply the ab initio semiclassical Ehrenfest theory, into which the classical vector potential of a laser field is introduced. Basic features of the non-adiabatic response of electrons to the laser fields is elucidated in this scheme. To analyze the electronic wavepackets thus obtained, we figure out bond order density that is a spatial distribution of the bond order and bond order flux density arising only from the bonding regions, and so on. Main findings in this work are: (i) dimerization of monoboranes to diborane is so efficient that even intense laser is hard to prevent it; (ii) collective motions of electron flux emerge in the central BHHB bonding area in response to the circularly polarized laser fields; (iii) laser polarization with the direction of central two BH bonding vector is efficient for the cleavage of BH 3 -BH 3 ; and (iv) nuclear derivative coupling plays a critical role in the field induced

Photoactive Zn(II)Porphyrin–multi-walled carbon nanotubes nanohybrids through covalent β-linkages

Energy Technology Data Exchange (ETDEWEB)

Lipińska, Monika E., E-mail: m.e.lipinska@gmail.com [REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre s/n, 4169-007 Porto (Portugal); Rebelo, Susana L.H., E-mail: susana.rebelo@fc.up.pt [REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre s/n, 4169-007 Porto (Portugal); Pereira, M. Fernando R., E-mail: fpereira@fe.up.pt [Laboratório de Catálise e Materiais (LCM), Laboratório Associado LSRE/LCM, Departamento de Engenharia Química, Faculdade de Engenharia, Universidade do Porto, Rua Dr. Roberto Frias s/n, 4200-465 Porto (Portugal); Figueiredo, José L., E-mail: jlfig@fe.up.pt [Laboratório de Catálise e Materiais (LCM), Laboratório Associado LSRE/LCM, Departamento de Engenharia Química, Faculdade de Engenharia, Universidade do Porto, Rua Dr. Roberto Frias s/n, 4200-465 Porto (Portugal); Freire, Cristina, E-mail: acfreire@fc.up.pt [REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre s/n, 4169-007 Porto (Portugal)

2013-12-16

Donor–acceptor nanohybrids by a covalent linkage between the β-position of a Zn(II)Porphyrin and multi-walled carbon nanotubes are reported for the first time, in a closer analogy to the natural light harvesting systems, which are based on β-substituted porphyrinoid structures, the chlorophylls. An unique and direct connection was established through the immobilization of the Zn(II)(β-NH{sub 2}-tetraphenylporphyrin), using diazonium chemistry, in order to afford i) a short and conjugated linkage between the two aromatic systems and ii) an amide bond resulting from a three-step functionalization synthesis. Electronic and steady-state fluorescence spectroscopies confirmed high photoinduced electron communication through the β-linkage when compared to analogous meso-phenyl linkers, stating its positive effect. The procedure involving the amide linkage allowed higher chromophore loadings; however, the direct conjugated bond showed improved photoinduced activity and a different emission pattern that can be associated with intense communication within the expanded π-system MWCNT–metalloporphyrin. - Graphical abstract: Preparation and photo-induced activity of two donor–acceptor nanohybrids is reported based on different linkages through β-position of porphyrin core to MWCNT, direct conjugation and amide bond. - Highlights: • β-linked Zn(II)Porphyrin–MWCNT nanohybrids were prepared through direct or amide bond. • Efficient and mild functionalizations were achieved using diazonium chemistry. • Good nanohybrid dispersibility was obtained in low boiling point solvent. • Nanohybrids showed strong photoinduced electronic transfer. • The emission quenching was higher for the π-expanded system.

Photoactive Zn(II)Porphyrin–multi-walled carbon nanotubes nanohybrids through covalent β-linkages

International Nuclear Information System (INIS)

Lipińska, Monika E.; Rebelo, Susana L.H.; Pereira, M. Fernando R.; Figueiredo, José L.; Freire, Cristina

2013-01-01

Donor–acceptor nanohybrids by a covalent linkage between the β-position of a Zn(II)Porphyrin and multi-walled carbon nanotubes are reported for the first time, in a closer analogy to the natural light harvesting systems, which are based on β-substituted porphyrinoid structures, the chlorophylls. An unique and direct connection was established through the immobilization of the Zn(II)(β-NH 2 -tetraphenylporphyrin), using diazonium chemistry, in order to afford i) a short and conjugated linkage between the two aromatic systems and ii) an amide bond resulting from a three-step functionalization synthesis. Electronic and steady-state fluorescence spectroscopies confirmed high photoinduced electron communication through the β-linkage when compared to analogous meso-phenyl linkers, stating its positive effect. The procedure involving the amide linkage allowed higher chromophore loadings; however, the direct conjugated bond showed improved photoinduced activity and a different emission pattern that can be associated with intense communication within the expanded π-system MWCNT–metalloporphyrin. - Graphical abstract: Preparation and photo-induced activity of two donor–acceptor nanohybrids is reported based on different linkages through β-position of porphyrin core to MWCNT, direct conjugation and amide bond. - Highlights: • β-linked Zn(II)Porphyrin–MWCNT nanohybrids were prepared through direct or amide bond. • Efficient and mild functionalizations were achieved using diazonium chemistry. • Good nanohybrid dispersibility was obtained in low boiling point solvent. • Nanohybrids showed strong photoinduced electronic transfer. • The emission quenching was higher for the π-expanded system

Convertible bond valuation focusing on Chinese convertible bond market

OpenAIRE

Yang, Ke

2010-01-01

This paper mainly discusses the methods of valuation of convertible bonds in Chinese market. Different from common convertible bonds in European market, considering the complicate features of Chinese convertible bond, this paper represents specific pricing approaches for pricing convertible bonds with different provisions along with the increment of complexity of these provisions. More specifically, this paper represents the decomposing method and binomial tree method for pricing both of Non-...

EXAFS Studies of Some Copper(II) Mixed-Ligand Complexes

International Nuclear Information System (INIS)

Joshi, S. K.; Katare, R. K.; Shrivastava, B. D.

2007-01-01

X-ray K-absorption spectroscopic studies have been carried out on copper (II) mixed-ligand complexes with glutamic acid and aspartic acid as the primary ligands, where as water, pyridine, imidazole and benz-imidazole have been used as secondary ligands. Chemical shifts obtained from the X-ray absorption data have indicated that the glutamic acid complexes are more ionic as compared to their corresponding aspartic acid complexes having similar secondary ligands. Further, we have estimated the average metal-ligand bond distances from the from structure data. For the different complexes studied under the present investigation, the studies reveal that the bonding parameter α1 decreases with the increase in the percentage covalency of the metal-ligand bond. Thus, the bonding parameter α1 may be used for the estimation of percentage covalency of the metal-ligand bond in other similar complexes

Copper wire bonding

CERN Document Server

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

2014-01-01

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

cis-Dichlorido(dimethyl sulfoxide-κS(N,N,N′,N′-tetramethylguanidine-κN′′platinum(II

Directory of Open Access Journals (Sweden)

Ivan I. Eliseev

2013-02-01

Full Text Available In the title compound, cis-[PtCl2(C5H13N3(C2H6OS], the four-coordinate PtII atom is bonded to one N atom of the N,N,N′,N′-tetramethylguanidine ligand, one dimethyl sulfoxide S atom and two chloride ligands, forming a cis-square-planar geometry. The bond lengths and angles of the N—Pt—Cl functionality are typical for imine dichloridoplatinum(II complexes. The H atom of the imino group is oriented towards the O atom of the sulfoxide group of a neighboring molecule and forms an N—H...O hydrogen bond.

Crystal structures of salicylideneguanylhydrazinium chloride and its copper(II) and cobalt(III) chloride complexes

International Nuclear Information System (INIS)

Chumakov, Yu. M.; Tsapkov, V. I.; Bocelli, G.; Antosyak, B. Ya.; Shova, S. G.; Gulea, A. P.

2006-01-01

The crystal structures of salicylideneguanylhydrazinium chloride hydrate hemiethanol solvate (I), salicylideneguanylhydrazinium trichloroaquacuprate(II) (II), and bis(salicylideneguanylhydrazino)cobalt(III) chloride trihydrate (III) are determined using X-ray diffraction. The structures of compounds I, II, and III are solved by direct methods and refined using the least-squares procedure in the anisotropic approximation for the non-hydrogen atoms to the final factors R = 0.0597, 0.0212, and 0.0283, respectively. In the structure of compound I, the monoprotonated molecules and chlorine ions linked by hydrogen bonds form layers aligned parallel to the (010) plane. In the structure of compound II, the salicylaldehyde guanylhydrazone cations and polymer chains consisting of trichloroaquacuprate(II) anions are joined by an extended three-dimensional network of hydrogen bonds. In the structure of compound III, the [Co(LH) 2 ] + cations, chloride ions, and molecules of crystallization water are linked together by a similar network

Synthesis of Pb(II Imprinted Carboxymethyl Chitosan and the Application as Sorbent for Pb(II Ion

Directory of Open Access Journals (Sweden)

Abu Masykur

2014-07-01

Full Text Available The aims of this research is to synthesize Pb(II imprinted polymers with carboxymethyl chitosan (CMC as polymers and bisphenol A diglycidyl ether (BADGE as cross-linker (Pb-IIP. Chitosan (CTS, non imprinted polymer (NIP and Pb-IIP were characterized using infrared (IR spectroscopy, X-ray diffraction (XRD, surface area analyzer (SAA, scanning electron microscopy (SEM, and energy dispersive X-ray (EDX spectroscopy. The result showed that the adsorption was optimum at pH 5 and contact time of 250 min. Adsorption of Pb(II ion with all of adsorbents followed pseudo-second order kinetic equation. Adsorption of Pb(II ion on CTS followed Freundlich isotherm while that on NIP and Pb-IIP followed the Langmuir adsorption isotherm. The adsorbent of Pb-IIP give higher capacity than the NIP and CTS. Adsorption capacity of Pb-IIP, NIP and CTS were 167.1, 128.9 and 76.1 mg/g, respectively. NIP gave higher adsorption selectivity for Pb(II/Ni(II and Pb(II/Cu(II, whereas Pb-IIP showed higher adsorption selectivity for Pb(II/Cd(II.The hydrogen bonding dominated interaction between Pb(II ion on NIP and Pb-IIP.

Crystal structure of a looped-chain CoII coordination polymer: catena-poly[[bis(nitrato-κOcobalt(II]bis[μ-bis(pyridin-3-ylmethylsulfane-κ2N:N′

Directory of Open Access Journals (Sweden)

Suk-Hee Moon

2017-11-01

Full Text Available The asymmetric unit of the title compound, [Co(NO32(C12H12N2S2]n, contains a bis(pyridin-3-ylmethylsulfane (L ligand, an NO3− anion and half a CoII cation, which lies on an inversion centre. The CoII cation is six-coordinated, being bound to four pyridine N atoms from four symmetry-related L ligands. The remaining coordination sites are occupied by two O atoms from two symmetry-related nitrate anions in a monodentate manner. Thus, the CoII centre adopts a distorted octahedral geometry. Two symmetry-related L ligands are connected by two symmetry-related CoII cations, forming a 20-membered cyclic dimer, in which the CoII atoms are separated by 10.2922 (7 Å. The cyclic dimers are connected to each other by sharing CoII atoms, giving rise to the formation of an infinite looped chain propagating along the [101] direction. Intermolecular C—H...π (H...ring centroid = 2.89 Å interactions between one pair of corresponding L ligands and C—H...O hydrogen bonds between the L ligands and the nitrate anions occur in the looped chain. In the crystal, adjacent looped chains are connected by intermolecular π–π stacking interactions [centroid-to-centroid distance = 3.8859 (14 Å] and C—H...π hydrogen bonds (H...ring centroid = 2.65 Å, leading to the formation of layers parallel to (101. These layers are further connected through C—H...O hydrogen bonds between the layers, resulting in the formation of a three-dimensional supramolecular architecture.

Effect of salivary contamination on shear bond strength of two adhesives: An in vitro study

Directory of Open Access Journals (Sweden)

Shruti B Patil

2014-01-01

Full Text Available Introduction: Composite material used with bonding system are technique sensitive and contamination of an etched surface by saliva or blood plays a key role in bonding efficacy. Achieving good moisture control is a common problem encountered and is of importance while treating a pediatric age group since rubber dam in dental office is commonly applied in fewer than 10% of restorative treatment. Despite the advantage of rubber dam application, usage of rubber dam depends on child′s behavior and its level of co-operation for which pediatric dentists compromise with its usage. This study was conducted to evaluate the effect of salivary contamination of enamel and dentin on bond strength of two adhesives. Materials and Methods: An in vitro study comprised of test group of 112 central incisors divided into 4 groups for testing on enamel and dentin separately. These are Group I: Control group without salivary contamination; Group II: Contaminated with saliva and air-dried; Group III: Contaminated with saliva, rinsed and air-dried; Group IV: Coated with adhesive, light cured and then contaminated. Shear bond strength was calculated using universal testing machine. Results: For testing on enamel and dentin, significantly decreased bond strength was seen with Group II (P 0.05, when compared with control Group I. Conclusion: The decontamination method used in this study by rinsing the contaminated cured adhesive layer that did not reverse the harmful effect of salivary contamination. As most of the children are active and restless with swinging mood, it is important not to negotiate with the procedural steps during treatment.

Effect of Bonding Pressure and Bonding Time on the Tensile Properties of Cu-Foam / Cu-Plate Diffusion Bonded Joint

International Nuclear Information System (INIS)

Kim, Sang-Ho; Heo, Hoe-Jun; Kang, Chung-Yun; Yoon, Tae-Jin

2016-01-01

Open cell Cu foam, which has been widely utilized in various industries because of its high thermal conductivity, lightweight and large surface area, was successfully joined with Cu plate by diffusion bonding. To prevent excessive deformation of the Cu foam during bonding process, the bonding pressure should be lower than 500 kPa at 800 ℃ for 60 min and bonding pressure should be lowered with increasing holding time. The bonding strength was evaluated by tensile tests. The tensile load of joints increased with the bonding pressure and holding time. In the case of higher bonding pressure or time, the bonded length at the interface was usually longer than the cross-sectional length of the foam, so fracture occurred at the foam. For the same reason, base metal (foam) fracture mainly occurred at the node-plate junction rather than in the strut-plate junction because the bonded surface area of the node was relatively larger than that of the strut.

Bond Issues.

Science.gov (United States)

Pollack, Rachel H.

2000-01-01

Notes trends toward increased borrowing by colleges and universities and offers guidelines for institutions that are considering issuing bonds to raise money for capital projects. Discussion covers advantages of using bond financing, how use of bonds impacts on traditional fund raising, other cautions and concerns, and some troubling aspects of…

Room temperature Cu-Cu direct bonding using surface activated bonding method

International Nuclear Information System (INIS)

Kim, T.H.; Howlader, M.M.R.; Itoh, T.; Suga, T.

2003-01-01

Thin copper (Cu) films of 80 nm thickness deposited on a diffusion barrier layered 8 in. silicon wafers were directly bonded at room temperature using the surface activated bonding method. A low energy Ar ion beam of 40-100 eV was used to activate the Cu surface prior to bonding. Contacting two surface-activated wafers enables successful Cu-Cu direct bonding. The bonding process was carried out under an ultrahigh vacuum condition. No thermal annealing was required to increase the bonding strength since the bonded interface was strong enough at room temperature. The chemical constitution of the Cu surface was examined by Auger electron spectroscope. It was observed that carbon-based contaminations and native oxides on copper surface were effectively removed by Ar ion beam irradiation for 60 s without any wet cleaning processes. An atomic force microscope study shows that the Ar ion beam process causes no surface roughness degradation. Tensile test results show that high bonding strength equivalent to bulk material is achieved at room temperature. The cross-sectional transmission electron microscope observations reveal the presence of void-free bonding interface without intermediate layer at the bonded Cu surfaces

Simulation of mixed bond graphs and block diagrams on personal computers using TUTSIM

NARCIS (Netherlands)

Beukeboom, J.J.A.J.; van Dixhoorn, J.J.; Meerman, J.W.

1985-01-01

The TUTSIM simulation program for continuous dynamic systems accepts (nonlinear) block diagrams, bond graphs or a free mix of both. The simulation is “hands on” interactive, providing a direct contact with the model. The implementation of the program on existing personal computers (Apple II, IBM PC)

MUNICIPAL BONDS AS THE FINANCING STRATEGY FOR URBAN INFRASTRUCTURE : CASE STUDY OF JAKARTA MRT

Directory of Open Access Journals (Sweden)

Eko Nur Surachman

2016-10-01

Full Text Available The construction of Jakarta MRT Phase I has been carried out by using funds from foreign debt. Meanwhile, Jakarta MRT Phase II or other local infrastructure projects are still waiting for new funding scheme. One alternative is municipal bonds. This study investigate the possibilities of using municipal bonds to finance urban infrastructure project with the case study of Jakarta MRTPhase I. The analyzed use three perspectives including financial aspect, legal aspect, and Jakarta financial capacity aspect. financial analysis using discounted cash flow (DCF, net present value (NPV and internal rate of return (IRR.Secondly, study literature is used in the legal analysis by exploring specific regulations regarding the municipal bonds. Finally, the Jakarta Regional Budget and Jakarta Budget Audit Report is examined to get insight and depth information regarding its financial capacity. The result is municipal bonds are feasible as the source of financing Jakarta MRT Project.

Pressure bonding molybdenum alloy (TZM) to reaction-bonded silicon nitride

International Nuclear Information System (INIS)

Huffsmith, S.A.; Landingham, R.L.

1978-01-01

Topping cycles could boost the energy efficiencies of a variety of systems by using what is now waste heat. One such topping cycle uses a ceramic helical expander and would require that a reaction-bonded silicon nitride (RBSN) rotor be bonded to a shaft of TZM (Mo-0.5 wt % Ti-0.08 wt % Zr). Coupon studies show that TZM can be bonded to RBSN at 1300 0 C and 69 MPa if there is an interlayer of MoSi 2 . A layer of finely ground (10 μm) MoSi 2 facilitates bond formation and provides a thicker bond interface. The hardness and grain structure of the TZM and RBSN were not affected by the temperature and pressure required to bond the coupons

Different Supramolecular Coordination Polymers of [N,N'-di(pyrazin-2-yl-pyridine-2,6-diamine]Ni(II with Anions and Solvent Molecules as a Result of Hydrogen Bonding

Directory of Open Access Journals (Sweden)

Hsin-Ta Wang

2007-04-01

Full Text Available Ni(II complexes of N,N'–di(pyrazin–2–ylpyridine–2,6–diamine (H2dpzpda with different anions were synthesized and their structures were determined by X-ray diffraction. Hydrogen bonds between the amino groups and anions assembled the mononuclear molecules into different architectures. The perchlorate complex had a 1-D chain structure, whereas switching the anion from perchlorate to nitrate resulted in a corresponding change of the supramolecular structure from 1-D to 3-D. When the nitrate complex packed with the co-crystallized water, a double chain structure was formed through hydrogen bonding. The magnetic studies revealed values of g = 2.14 and D = 3.11 cm-1 for [Ni(H2dpzpda2](ClO42 (1 and g = 2.18 and D = 2.19 cm-1 for [Ni(H2dpzpda2](NO32 (2, respectively.

Radiation-induced O-glycoside bond scission in carbohydrates

International Nuclear Information System (INIS)

Kisel', R.M.

2005-01-01

Regularities in formation of products resulting from O-glycoside bond cleavage on radiolysis of aqueous solutions of (-methyl-D-glucopyranoside (I), 3-O-methylglucopyranose (II), maltose and lactose were studied. Oxygen and quinones were shown to inhibit radiation-induced homolytic destruction processes taking place in glycosides. The data obtained in this study enabled the authors to demonstrate an important role played by fragmentation reaction of C-2 radicals generated from the starting substances in formation of final radiolysis products. (authors)

Chemical bond fundamental aspects of chemical bonding

CERN Document Server

Frenking, Gernot

2014-01-01

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

Accelerated aging of adhesive-mediated fiber post-resin composite bonds: A modeling approach.

Science.gov (United States)

Radovic, Ivana; Monticelli, Francesca; Papacchini, Federica; Magni, Elisa; Cury, Alvaro Hafiz; Vulicevic, Zoran R; Ferrari, Marco

2007-08-01

Although fiber posts luted in root canals are not directly exposed to oral fluids, water storage is considered as in vitro accelerated aging test for bonded interfaces. The aim of the study was to evaluate the influence of accelerated water aging on fiber post-resin composite adhesion. Forty fiber posts (DT Light Post, RTD) were randomly divided into two main groups, according to the surface treatment performed. Group I: XPBond adhesive (Dentsply Caulk); Group II: sandblasting (Rocatec-Pre, 3M ESPE) and XPBond. Dual-cured resin cement (Calibra, Dentsply Caulk) and flowable composite (X-Flow, Dentsply Caulk) were applied on the posts to produce cylindrical specimens. The bond strength at the interface between post and cement/composite was measured with the microtensile test according to the non-trimming technique. Half of the sticks were tested immediately for bond strength, while in the other half testing was performed after 1 month of water storage at 37 degrees C. Post-cement/composite interfaces were evaluated under SEM prior and after water aging. Statistical analysis was performed using the Kruskal-Wallis ANOVA followed by Dunn's multiple range test (p<0.05). Immediate bond strength was higher on sandblasted posts. After water aging the two post surface treatments resulted comparable in bond strength. Resin cement achieved higher bond strength to fiber posts than flowable composite. Water aging significantly reduced bond strength. Sandblasting followed by adhesive coating may improve immediate post-resin bond strength in comparison to adhesive alone. However, fiber post-resin bond strength mediated by hydrophilic adhesive tends to decrease after water aging.

Wire bonding in microelectronics

CERN Document Server

Harman, George G

2010-01-01

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

Mechanism of CO 2 Fixation by Ir I -X Bonds (X = OH, OR, N, C)

KAUST Repository

Vummaleti, Sai V. C.; Talarico, Giovanni; Nolan, Steven P.; Cavallo, Luigi; Poater, Albert

2015-01-01

Density functional theory calculations have been used to investigate the CO2 fixation mechanism proposed by Nolan et al. for the IrI complex [Ir(cod)(IiPr)(OH)] (1; cod = 1,5-cyclooctadiene; IiPr = 1,3-diisopropylimidazol-2-ylidene) and its derivatives. For 1, our results suggest that CO2 insertion is the rate-limiting step rather than the dimerization step. Additionally, in agreement with the experimental results, our results show that CO2 insertion into the Ir-OR1 (R1 = H, methyl, and phenyl) and Ir-N bonds is kinetically facile, and the calculated activation energies span a range of only 12.0-23.0 kcal/mol. Substantially higher values (35.0-50.0 kcal/mol) are reported for analogous Ir-C bonds. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mechanism of CO 2 Fixation by Ir I -X Bonds (X = OH, OR, N, C)

KAUST Repository

Vummaleti, Sai V. C.

2015-09-08

Density functional theory calculations have been used to investigate the CO2 fixation mechanism proposed by Nolan et al. for the IrI complex [Ir(cod)(IiPr)(OH)] (1; cod = 1,5-cyclooctadiene; IiPr = 1,3-diisopropylimidazol-2-ylidene) and its derivatives. For 1, our results suggest that CO2 insertion is the rate-limiting step rather than the dimerization step. Additionally, in agreement with the experimental results, our results show that CO2 insertion into the Ir-OR1 (R1 = H, methyl, and phenyl) and Ir-N bonds is kinetically facile, and the calculated activation energies span a range of only 12.0-23.0 kcal/mol. Substantially higher values (35.0-50.0 kcal/mol) are reported for analogous Ir-C bonds. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Microtensile bond strength of bulk-fill restorative composites to dentin.

Science.gov (United States)

Mandava, Jyothi; Vegesna, Divya-Prasanna; Ravi, Ravichandra; Boddeda, Mohan-Rao; Uppalapati, Lakshman-Varma; Ghazanfaruddin, M D

2017-08-01

To facilitate the easier placement of direct resin composite in deeper cavities, bulk fill composites have been introduced. The Mechanical stability of fillings in stress bearing areas restored with bulk-fill resin composites is still open to question, since long term clinical studies are not available so far. Thus, the objective of the study was to evaluate and compare the microtensile bond strength of three bulk-fill restorative composites with a nanohybrid composite. Class I cavities were prepared on sixty extracted mandibular molars. Teeth were divided into 4 groups (n= 15 each) and in group I, the prepared cavities were restored with nanohybrid (Filtek Z250 XT) restorative composite in an incremental manner. In group II, III and IV, the bulk-fill composites (Filtek, Tetric EvoCeram, X-tra fil bulk-fill restoratives) were placed as a 4 mm single increment and light cured. The restored teeth were subjected to thermocycling and bond strength testing was done using instron testing machine. The mode of failure was assessed by scanning electron microscope (SEM). The bond strength values obtained in megapascals (MPa) were subjected to statistical analysis, using SPSS/PC version 20 software.One-way ANOVA was used for groupwise comparison of the bond strength. Tukey's Post Hoc test was used for pairwise comparisons among the groups. The highest mean bond strength was achieved with Filtek bulk-fill restorative showing statistically significant difference with Tetric EvoCeram bulk-fill ( p composites. Adhesive failures are mostly observed with X-tra fil bulk fill composites, whereas mixed failures are more common with other bulk fill composites. Bulk-fill composites exhibited adequate bond strength to dentin and can be considered as restorative material of choice in posterior stress bearing areas. Key words: Bond strength, Bulk-fill restoratives, Configuration factor, Polymerization shrinkage.

Influence of different bonding agents on marginal sealing quality of amalgam restorations

Directory of Open Access Journals (Sweden)

Melih Irena

2011-01-01

Full Text Available Introduction. Although advanced adhesive systems are in use, marginal microleakage is one of the greatest problems of contemporary restorative dentistry. Objective. The aim of this in vitro study was to evaluate the influence of different bonding agents on the marginal sealing quality of class II amalgam restorations. Methods. Forty freshly extracted human premolar and molar teeth were divided into four groups with 10 teeth in each one. Class II preparations were prepared and different adhesives were applied as follows: group I - Amalgam Liner® (Voco; group II - ONE-STEP® PLUS (Bisco; group III - PQ 1 (Ultradent. Group IV was used as a control, without any bonding agent. Amalgam (Cavex Non Gamma 2, Cavex was hand-condensed into each preparation. Specimens were thermocycled 200 times at the following temperatures: 5-7°C, 37°C and 57-59°C, and were then immersed into 1% solution of gentian violet for 72 hours. The teeth were sectioned longitudinally and microleakage was graded in the area of the gingival and occlusal quantity rim using a binocular magnifying glass with 25 times magnification. Results. The highest microleakage was recorded in the Amalgam Liner group; 1526.0 μm at the gingival wall and 694.5 μm at the occlusal cavity wall. The lowest dye penetration was observed in the PQ1 group; 589.5 μm at the gingival wall, and 599.9 μm at the occlusal wall of the restoration. ANOVA test showed that there was a statistically significant difference of dye penetration values at the gingival wall among all examination groups (p<0.01. No statistically significant differences were found comparing microleakage values at the occlusal wall. Conclusion. Results of this study showed that the best marginal sealing was accomplished by using the PQ1 bonding agent.

Antibacterial Activity of Commercial Dentine Bonding Systems against E. faecalis–Flow Cytometry Study

Directory of Open Access Journals (Sweden)

Monika Lukomska-Szymanska

2017-04-01

Full Text Available Literature presents inconsistent results on the antibacterial activity of dentine bonding systems (DBS. Antibacterial activity of adhesive systems depends on several factors, including composition and acidity. Flow cytometry is a novel detection method to measure multiple characteristics of a single cell: total cell number, structural (size, shape, and functional parameters (viability, cell cycle. The LIVE/DEAD® BacLightTM bacterial viability assay was used to evaluate an antibacterial activity of DBS by assessing physical membrane disruption of bacteria mediated by DBS. Ten commercial DBSs: four total-etching (TE, four self-etching (SE and two selective enamel etching (SEE were tested. Both total-etching DBS ExciTE F and OptiBond Solo Plus showed comparatively low antibacterial activity against E. faecalis. The lowest activity of all tested TE systems showed Te-Econom Bond. Among SE DBS, G-ænial Bond (92.24% dead cells followed by Clearfil S3 Bond Plus (88.02% and Panavia F 2.0 ED Primer II (86.67% showed the highest antibacterial activity against E. faecalis, which was comparable to isopropranol (positive control. In the present study, self-etching DBS exhibited higher antimicrobial activity than tested total-etching adhesives against E. faecalis.

Analysis of factors influencing the bond strength in roll bonding processes

Science.gov (United States)

Khaledi, Kavan; Wulfinghoff, Stephan; Reese, Stefanie

2018-05-01

Cold Roll Bonding (CRB) is recognized as an industrial technique in which the metal sheets are joined together in order to produce laminate metal composites. In this technique, a metallurgical bond resulting from severe plastic deformation is formed between the rolled metallic layers. The main objective of this paper is to analyse different factors which may affect the bond formation in rolling processes. To achieve this goal, first, an interface model is employed which describes both the bonding and debonding. In this model, the bond strength evolution between the metallic layers is calculated based on the film theory of bonding. On the other hand, the debonding process is modelled by means of a bilinear cohesive zone model. In the numerical section, different scenarios are taken into account to model the roll bonding process of metal sheets. The numerical simulation includes the modelling of joining during the roll bonding process followed by debonding in a Double Cantilever Beam (DCB) peeling test. In all simulations, the metallic layers are regarded as elastoplastic materials subjected to large plastic deformations. Finally, the effects of some important factors on the bond formation are numerically investigated.

Theoretical investigation of the ultrafast dissociation of core-ionized water and uracil molecules immersed in liquid water

Energy Technology Data Exchange (ETDEWEB)

Stia, C.R.; Fojon, O.A. [Instituto de Fisica Rosario - CONICET-Universidad Nacional de Rosario, Rosario (Argentina); Gaigeot, M.P. [Laboratoire Analyse et Modelisation pour la Biologie et l' Environnement, LAMBE, UMR-CNRS 8587, Universite d' Evry-Val-d' Essonne, 91 - Evry (France); Institut Universitaire de France, 75 - Paris (France); Vuilleumier, R. [Departement de chimie, Ecole Normale Superieure, 75 - Paris (France); Herve du Penhoat, M.A.; Politis, M.F. [Institut de Mineralogie et de Physique des Milieux Condenses, IMPMC, UMR-CNRS 7590, Universite Pierre et Marie Curie, 75 - Paris (France)

2010-10-15

We present a series of ab initio density functional based calculations of the fragmentation dynamics of core-ionized biomolecules. The computations are performed for pure liquid water, aqueous and isolated Uracil. Core ionization is described by replacing the 1s{sup 2} pseudopotential of one atom of the target molecule (C, N or O) with a pseudopotential for a 1s{sup 1} core-hole state. Our results predict that the dissociation of core-ionized water molecules may be reached during the lifetime of inner-shell vacancy (less than 10 fs), leading to OH bond breakage as a primary outcome. We also observe a second fragmentation channel in which total Coulomb explosion of the ionized water molecule occurs. Fragmentation pathways are found similar for pure water or when the water molecule is in the primary hydration shell of the uracil molecule. In the latter case, the proton may be transferred towards the uracil oxygen atoms. When the core hole is located on the uracil molecule, ultrafast dissociation is only observed in the aqueous environment and for nitrogen-K vacancies, resulting in proton transfers towards the hydrogen-bonded water molecule. (authors)

Simultaneous bond degradation and bond formation during phenol-formaldehyde curing with wood

Science.gov (United States)

Daniel J. Yelle; John Ralph

2016-01-01

Bonding of wood using phenol–formaldehyde adhesive develops highly durable bonds. Phenol– formaldehyde is believed to form primary bonds with wood cell wall polymers (e.g., lignin). However, it is unclear how this adhesive interacts and bonds to lignin. Through wood solubilisation methodologies, earlywood and latewood bonded assemblies were characterized using two-...

Bond strength of masonry

NARCIS (Netherlands)

Pluijm, van der R.; Vermeltfoort, A.Th.

1992-01-01

Bond strength is not a well defined property of masonry. Normally three types of bond strength can be distinguished: - tensile bond strength, - shear (and torsional) bond strength, - flexural bond strength. In this contribution the behaviour and strength of masonry in deformation controlled uniaxial

Comparative evaluation of shear bond strength of metallic brackets bonded with two different bonding agents under dry conditions and with saliva contamination

Directory of Open Access Journals (Sweden)

Mashallah Khanehmasjedi

2017-02-01

Conclusion: Application of Single Bond and Assure bonding agents resulted in adequate bond strength of brackets to tooth structures. Contamination with saliva significantly decreased the bond strength of Assure bonding agent compared with dry conditions.

catena-Poly[copper(II)-mu-L-tyrosyl-L-leucinato].

Science.gov (United States)

Baggio, Ricardo; Casado, Nieves M C; Calvo, Rafael; Rapp, Raul E; Garland, María Teresa

2005-05-01

In the title compound, [Cu(C15H20N2O4)]n, the copper(II) coordination is square planar. The anionic L-tyrosyl-L-leucinate ligand binds in an N,N',O-tridentate mode to one Cu(II) cation on one side and in an O-monodentate mode to a second Cu(II) cation on the other side, thus defining -Cu-O-C-O-Cu'- chains which run along the a axis. These chains are held together by a strong hydrogen bond involving the hydroxy H atom.

A comparative study of shear bond strength of orthodontic bracket after acid-etched and Er:YAG treatment on enamel surface

Science.gov (United States)

Leão, Juliana C.; Mota, Cláudia C. B. O.; Cassimiro-silva, Patricia F.; Gomes, Anderson S. L.

2016-02-01

This study aimed to evaluate the shear bond strength (SBS) of teeth prepared for orthodontic bracket bonding with 37% phosphoric acid and Er:YAG laser. Forty bovine incisors were divided into two groups. In Group I, the teeth were conditioned with 37% phosphoric acid and brackets were bonded with Transbond XT; in Group II, the teeth were irradiated with Er:YAG and bonding with Transbond XT. After SBS test, the adhesive remnant index was determined. Adhesion to dental hard tissues after Er:YAG laser etching was inferior to that obtained after acid etching but exceeded what is believed to be clinically sufficient strength, and therefore can be used in patients.

Comparative evaluation of shear bond strength of metallic brackets bonded with two different bonding agents under dry conditions and with saliva contamination.

Science.gov (United States)

Khanehmasjedi, Mashallah; Naseri, Mohammad Ali; Khanehmasjedi, Samaneh; Basir, Leila

2017-02-01

This study compared the shear bond strength of metallic brackets bonded with Single Bond and Assure bonding agents under dry and saliva-contamination conditions. Sixty sound premolar teeth were selected, and stainless-steel brackets were bonded on enamel surfaces with Single Bond and Assure bonding agents under dry condition or with saliva contamination. Shear bond strength values of brackets were measured in a universal testing machine. The adhesive remnant index scores were determined after debonding of the brackets under a stereomicroscope. One-way analysis of variance (ANOVA) was used to analyze bond strength. Two-by-two comparisons were made with post hoc Tukey tests (pbrackets to tooth structure were 9.29±8.56 MPa and 21.25±8.93 MPa with the use of Assure resin bonding agent under saliva-contamination and dry conditions, respectively. These values were 10.13±6.69 MPa and 14.09±6.6 MPa, respectively, under the same conditions with the use of Single Bond adhesive. Contamination with saliva resulted in a significant decrease in the bond strength of brackets to tooth structure with the application of Assure adhesive resin (pbrackets to tooth structures. Contamination with saliva significantly decreased the bond strength of Assure bonding agent compared with dry conditions. Copyright © 2016. Published by Elsevier Taiwan LLC.

Theoretical study of the electronic structure of f-element complexes by quantum chemical methods; Analyse de la structure electronique des complexes contenant des elements F par des methodes de la chimie quantique

Energy Technology Data Exchange (ETDEWEB)

Vetere, V

2002-09-15

This thesis is related to comparative studies of the chemical properties of molecular complexes containing lanthanide or actinide trivalent cations, in the context of the nuclear waste disposal. More precisely, our aim was a quantum chemical analysis of the metal-ligand bonding in such species. Various theoretical approaches were compared, for the inclusion of correlation (density functional theory, multiconfigurational methods) and of relativistic effects (relativistic scalar and 2-component Hamiltonians, relativistic pseudopotentials). The performance of these methods were checked by comparing computed structural properties to published experimental data, on small model systems: lanthanide and actinide tri-halides and on X{sub 3}M-L species (X=F, Cl; M=La, Nd, U; L = NH{sub 3}, acetonitrile, CO). We have thus shown the good performance of density functionals combined with a quasi-relativistic method, as well as of gradient-corrected functionals associated with relativistic pseudopotentials. In contrast, functionals including some part of exact exchange are less reliable to reproduce experimental trends, and we have given a possible explanation for this result . Then, a detailed analysis of the bonding has allowed us to interpret the discrepancies observed in the structural properties of uranium and lanthanides complexes, based on a covalent contribution to the bonding, in the case of uranium(III), which does not exist in the lanthanide(III) homologues. Finally, we have examined more sizeable systems, closer to experimental species, to analyse the influence of the coordination number, of the counter-ions and of the oxidation state of uranium, on the metal-ligand bonding. (author)

Theoretical study of the electronic structure of f-element complexes by quantum chemical methods

International Nuclear Information System (INIS)

Vetere, V.

2002-09-01

This thesis is related to comparative studies of the chemical properties of molecular complexes containing lanthanide or actinide trivalent cations, in the context of the nuclear waste disposal. More precisely, our aim was a quantum chemical analysis of the metal-ligand bonding in such species. Various theoretical approaches were compared, for the inclusion of correlation (density functional theory, multiconfigurational methods) and of relativistic effects (relativistic scalar and 2-component Hamiltonians, relativistic pseudopotentials). The performance of these methods were checked by comparing computed structural properties to published experimental data, on small model systems: lanthanide and actinide tri-halides and on X 3 M-L species (X=F, Cl; M=La, Nd, U; L = NH 3 , acetonitrile, CO). We have thus shown the good performance of density functionals combined with a quasi-relativistic method, as well as of gradient-corrected functionals associated with relativistic pseudopotentials. In contrast, functionals including some part of exact exchange are less reliable to reproduce experimental trends, and we have given a possible explanation for this result . Then, a detailed analysis of the bonding has allowed us to interpret the discrepancies observed in the structural properties of uranium and lanthanides complexes, based on a covalent contribution to the bonding, in the case of uranium(III), which does not exist in the lanthanide(III) homologues. Finally, we have examined more sizeable systems, closer to experimental species, to analyse the influence of the coordination number, of the counter-ions and of the oxidation state of uranium, on the metal-ligand bonding. (author)

Effect of a whitening agent application on enamel bond strength of self-etching primer systems.

Science.gov (United States)

Miyazaki, Masashi; Sato, Hikaru; Sato, Tomomi; Moore, B Keith; Platt, Jeffrey A

2004-06-01

Though reduction in bond strength after tooth whitening has been reported, little is known about it's effect on enamel bond strength of two-step bonding systems that exclude phosphoric acid etching prior to bonding agent application. The purpose of this study was to determine the effect of whitening procedure using an in-office whitening agent on enamel bond strength of self-etching primer systems. Three self-etching primer systems, Imperva Fluoro Bond, Mac Bond II, Clearfil SE Bond, and a one-bottle adhesive system Single Bond as a control material, were used. Bovine mandibular incisors were mounted in self-curing resin and the facial enamel or dentin surfaces were ground wet on 600-grit SiC paper. An in-office whitening agent, Hi-Lite was applied on the tooth surface according to the manufacturer's instruction. Bonding procedures were done soon after rinsing off the whitening agent or after 24 hours storage in distilled water. Specimens without whitening procedure were prepared as controls. Fifteen specimens per test group were stored in 37 degrees C distilled water for 24 hours, then shear tested at a crosshead speed of 1.0 mm/minute. One-way ANOVA followed by Duncan multiple range test were used for statistical analysis of the results. For the specimens made soon after rinsing off the whitening agent, a significant decrease in enamel bond strength was observed for all the bonding systems used. For the specimens made after 24 hours storage in water, a small decrease in enamel bond strength was observed and no significant differences were found compared to those of controls (without whitening). From the results of this study, enamel bond strengths of the self-etching primer systems might be affected to a lesser degree after rinsing with water followed by 24 hours storage in water.

Exact exchange plane-wave-pseudopotential calculations for slabs: Extending the width of the vacuum

Science.gov (United States)

Engel, Eberhard

2018-04-01

Standard plane-wave pseudopotential (PWPP) calculations for slabs such as graphene become extremely demanding, as soon as the exact exchange (EXX) of density functional theory is applied. Even if the Krieger-Li-Iafrate (KLI) approximation for the EXX potential is utilized, such EXX-PWPP calculations suffer from the fact that an accurate representation of the occupied states throughout the complete vacuum between the replicas of the slab is required. In this contribution, a robust and efficient extension scheme for the PWPP states is introduced, which ensures the correct exponential decay of the slab states in the vacuum for standard cutoff energies and therefore facilitates EXX-PWPP calculations for very wide vacua and rather thick slabs. Using this scheme, it is explicitly verified that the Slater component of the EXX/KLI potential decays as -1 /z over an extended region sufficiently far from the surface (assumed to be perpendicular to the z direction) and from the middle of the vacuum, thus reproducing the asymptotic behavior of the exact EXX potential of a single slab. The calculations also reveal that the orbital-shift component of the EXX/KLI potential is quite sizable in the asymptotic region. In spite of the long-range exchange potential, the replicas of the slab decouple rather quickly with increasing width of the vacuum. Relying on the identity of the work function with the Fermi energy obtained with a suitably normalized total potential, the present EXX/KLI calculations predict work functions for both graphene and the Si(111) surface which are substantially larger than the corresponding experimental data. Together with the size of the orbital-shift potential in the asymptotic region, the very large EXX/KLI work functions indicate a failure of the KLI approximation for nonmetallic slabs.

A novel stibacarbaborane cluster with adjacent antimony atoms exhibiting unique pnictogen bond formation that dominates its crystal packing

Czech Academy of Sciences Publication Activity Database

Holub, Josef; Melichar, Petr; Růžičková, Z.; Vrána, J.; Wann, D. A.; Fanfrlík, Jindřich; Hnyk, Drahomír; Růžička, A.

2017-01-01

Roč. 46, č. 40 (2017), s. 13714-13719 ISSN 1477-9226 R&D Projects: GA ČR(CZ) GA17-08045S Institutional support: RVO:61388980 ; RVO:61388963 Keywords : adjusted pseudopotentials * derivates * halogen * carboranes * chalcogen Subject RIV: CA - Inorganic Chemistry OBOR OECD: Inorganic and nuclear chemistry Impact factor: 4.029, year: 2016

Tunable smart digital structure (SDS) to modularly assemble soft actuators with layered adhesive bonding

Science.gov (United States)

Jin, Hu; Dong, Erbao; Xu, Min; Xia, Qirong; Liu, Shuai; Li, Weihua; Yang, Jie

2018-01-01

Many shape memory alloy (SMA)-based soft actuators have specific composite structures and manufacture processes, and are therefore unique. However, these exclusive characteristics limit their capabilities and applications, so in this article a soft and smart digital structure (SDS) is proposed that acts like a modular unit to assemble soft actuators by a layered adhesive bonding process. The SDS is a fully soft structure that encapsulates a digital skeleton consisting of four groups of parallel and independently actuated SMA wires capable of outputting a four-channel tunable force. The layered adhesive bonding process modularly bonds several SDSs with an elastic backbone to fabricate a layered soft actuator where the elastic backbone is used to recover the SDSs in a cooling process using the SMA wires. Two kinds of SDS-based soft actuators were modularly assembled, an actuator, SDS-I, with a two-dimensional reciprocal motion, and an actuator, SDS-II, capable of bi-directional reciprocal motion. The thermodynamics and phase transformation modeling of the SDS-based actuator were analyzed. Several extensional soft actuators were also assembled by bonding the SDS with an anomalous elastic backbone or modularly assembling the SDS-Is and SDS-IIs. These modularly assembled soft actuators delivered more output channels and a complicated motion, e.g., an actinomorphic soft actuator with four SDS-Is jumps in a series of hierarchical heights and directional movement by tuning the input channels of the SDSs. This result showed that the SDS can modularly assemble multifarious soft actuators with diverse capabilities, steerability and tunable outputs.

Crystal structure of a looped-chain CoII coordination polymer: catena-poly[[bis-(nitrato-κO)cobalt(II)]bis-[μ-bis-(pyridin-3-ylmeth-yl)sulfane-κ2N:N'

Science.gov (United States)

Moon, Suk-Hee; Seo, Joobeom; Park, Ki-Min

2017-11-01

The asymmetric unit of the title compound, [Co(NO 3 ) 2 (C 12 H 12 N 2 S) 2 ] n , contains a bis-(pyridin-3-ylmeth-yl)sulfane ( L ) ligand, an NO 3 - anion and half a Co II cation, which lies on an inversion centre. The Co II cation is six-coordinated, being bound to four pyridine N atoms from four symmetry-related L ligands. The remaining coordination sites are occupied by two O atoms from two symmetry-related nitrate anions in a monodentate manner. Thus, the Co II centre adopts a distorted octa-hedral geometry. Two symmetry-related L ligands are connected by two symmetry-related Co II cations, forming a 20-membered cyclic dimer, in which the Co II atoms are separated by 10.2922 (7) Å. The cyclic dimers are connected to each other by sharing Co II atoms, giving rise to the formation of an infinite looped chain propagating along the [101] direction. Inter-molecular C-H⋯π (H⋯ring centroid = 2.89 Å) inter-actions between one pair of corresponding L ligands and C-H⋯O hydrogen bonds between the L ligands and the nitrate anions occur in the looped chain. In the crystal, adjacent looped chains are connected by inter-molecular π-π stacking inter-actions [centroid-to-centroid distance = 3.8859 (14) Å] and C-H⋯π hydrogen bonds (H⋯ring centroid = 2.65 Å), leading to the formation of layers parallel to (101). These layers are further connected through C-H⋯O hydrogen bonds between the layers, resulting in the formation of a three-dimensional supra-molecular architecture.

29 CFR 2580.412-19 - Term of the bond, discovery period, other bond clauses.

Science.gov (United States)

2010-07-01

... 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 term...

Investigation of ball bond integrity for 0.8 mil (20 microns) diameter gold bonding wire on low k die in wire bonding technology

Science.gov (United States)

Kudtarkar, Santosh Anil

Microelectronics technology has been undergoing continuous scaling to accommodate customer driven demand for smaller, faster and cheaper products. This demand has been satisfied by using novel materials, design techniques and processes. This results in challenges for the chip connection technology and also the package technology. The focus of this research endeavor was restricted to wire bond interconnect technology using gold bonding wires. Wire bond technology is often regarded as a simple first level interconnection technique. In reality, however, this is a complex process that requires a thorough understanding of the interactions between the design, material and process variables, and their impact on the reliability of the bond formed during this process. This research endeavor primarily focused on low diameter, 0.8 mil thick (20 mum) diameter gold bonding wire. Within the scope of this research, the integrity of the ball bond formed by 1.0 mil (25 mum) and 0.8 mil (20 mum) diameter wires was compared. This was followed by the evaluation of bonds formed on bond pads having doped SiO2 (low k) as underlying structures. In addition, the effect of varying the percentage of the wire dopant, palladium and bonding process parameters (bonding force, bond time, ultrasonic energy) for 0.8 mil (20 mum) bonding wire was also evaluated. Finally, a degradation empirical model was developed to understand the decrease in the wire strength. This research effort helped to develop a fundamental understanding of the various factors affecting the reliability of a ball bond from a design (low diameter bonding wire), material (low k and bonding wire dopants), and process (wire bonding process parameters) perspective for a first level interconnection technique, namely wire bonding. The significance of this research endeavor was the systematic investigation of the ball bonds formed using 0.8 mil (20 microm) gold bonding wire within the wire bonding arena. This research addressed low k

Electronic structure calculations on nitride semiconductors and their alloys

International Nuclear Information System (INIS)

Dugdale, D.

2000-09-01

Calculations of the electronic properties of AIN, GaN, InN and their alloys are presented. Initial calculations are performed using the first principles pseudopotential method to obtain accurate lattice constants. Further calculations then investigate bonding in the nitrides through population analysis and density of state calculations. The empirical pseudopotential method is also used in this work. Pseudopotentials for each of the nitrides are constructed using a functional form that allows strained material and alloys to be studied. The conventional k.p valence band parameters for both zincblende and wurtzite are obtained from the empirical band structure using two different methods. A Monte-Carlo fitting of the k.p band structure to the pseudopotential data (or an effective mass method for the zincblende structure) is used to produce one set. Another set is obtained directly from the momentum matrix elements and energy eigenvalues at the centre of the Brillouin zone. Both methods of calculating k.p parameters produce band structure in excellent agreement with the original empirical band calculations near the centre of the Brillouin zone. The advantage of the direct method is that it produces consistent sets of parameters, and can be used in studies involving a series of alloy compositions. Further empirical pseudopotential method calculations are then performed for alloys of the nitrides. In particular, the variation of the band gap with alloy composition is investigated, and good agreement with theory and experiment is found. The direct method is used to obtain k.p parameters for the alloys, and is contrasted with the fitting approach. The behaviour of the nitrides under strain is also studied. In particular. valence band offsets for nitride heterojunctions are calculated, and a strong forward- backward asymmetry in the band offset is found, in good agreement with other results in the literature. (author)

Nitrite to nitric oxide interconversion by heme FeII complex assisted by [CuI(tmpa)]+

KAUST Repository

Turias, Francesc; Solà , Miquel; Falivene, Laura; Cavallo, Luigi; Poater, Albert

2015-01-01

The present computational study complements the recent experimental efforts by Karlin and coworkers to describe the interconversion of nitrite to nitric oxide by means of an iron porphyrin complex together with a Cu chemical system, i.e., the iron(II) complex (F8TPP)FeII [F8TPP = tetrakis(2,6-difluorophenyl)porphyrinate(2−)] and a preformed copper(II)–nitrito complex [(tmpa)CuII(NO2)][B(C6F5)4] [tmpa = tris(2-pyridylmethyl)amine], being the latter an oxidized species of [(tmpa)CuI(MeCN)]+. By DFT calculations, we unravel how the reduction of nitrite to nitric oxide takes place through a μ-oxo heme-FeIII–O–CuII complex, following a mimetic path as in the cytochrome c oxidase. Mayer bond order (MBO) and energy decomposition analyses are used to analyze the bonding strength of such nitro derivatives to either copper or iron. © 2015 Springer Science+Business Media New York

Nitrite to nitric oxide interconversion by heme FeII complex assisted by [CuI(tmpa)]+

KAUST Repository

Turias, Francesc

2015-09-09

The present computational study complements the recent experimental efforts by Karlin and coworkers to describe the interconversion of nitrite to nitric oxide by means of an iron porphyrin complex together with a Cu chemical system, i.e., the iron(II) complex (F8TPP)FeII [F8TPP = tetrakis(2,6-difluorophenyl)porphyrinate(2−)] and a preformed copper(II)–nitrito complex [(tmpa)CuII(NO2)][B(C6F5)4] [tmpa = tris(2-pyridylmethyl)amine], being the latter an oxidized species of [(tmpa)CuI(MeCN)]+. By DFT calculations, we unravel how the reduction of nitrite to nitric oxide takes place through a μ-oxo heme-FeIII–O–CuII complex, following a mimetic path as in the cytochrome c oxidase. Mayer bond order (MBO) and energy decomposition analyses are used to analyze the bonding strength of such nitro derivatives to either copper or iron. © 2015 Springer Science+Business Media New York

Crystal structure of a dinuclear CoII complex with bridging fluoride ligands: di-μ-fluorido-bis{tris[(6-methylpyridin-2-ylmethyl]amine}dicobalt(II bis(tetrafluoridoborate

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Masataka Inomata

2014-11-01

Full Text Available Reaction of Co(BF42·6H2O with tris[(6-methylpyridin-2-ylmethyl]amiine in methanol results in a fluoride abstraction from BF4−, yielding the unexpected title compound, [Co2F2(C21H24N42](BF42. The complex cation consists of two inversion-related [Co(C21H24N4]2+ moieties bridged by a pair of fluoride ligands. The CoII cation is six-coordinated in a distorted octahedral geometry and forms a +II high-spin state. In the crystal, the complex cation and the BF4− anion are connected by C—H...F hydrogen bonds, forming a three-dimensional network. An intramolecular C—H...F hydrogen bond is also observed.

Crystal structure of bis(4-acetylanilinium tetrachloridomercurate(II

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Manickam Thairiyaraja

2015-12-01

Full Text Available The structure of the title salt, (C8H10NO2[HgCl4], is isotypic with that of the cuprate(II and cobaltate(II analogues. The asymmetric unit contains one 4-acetylanilinium cation and one half of a tetrachloridomercurate(II anion (point group symmetry m. The Hg—Cl distances are in the range 2.4308 (7–2.5244 (11 Å and the Cl—Hg—Cl angles in the range of 104.66 (2–122.94 (4°, indicating a considerable distortion of the tetrahedral anion. In the crystal, cations are linked by an intermolecular N—H...O hydrogen-bonding interaction, leading to a C(8 chain motif with the chains extending parallel to the b axis. There is also a π–π stacking interaction with a centroid-to-centroid distance of 3.735 (2 Å between neighbouring benzene rings along this direction. The anions lie between the chains and interact with the cations through intermolecular N—H...Cl hydrogen bonds, leading to the formation of a three-dimensional network structure.

Crystal structure of bis(4-acetylanilinium tetrachloridocobaltate(II

Directory of Open Access Journals (Sweden)

Manickam Thairiyaraja

2015-12-01

Full Text Available The structure of the title salt, (C8H10NO2[CoCl4], is isotypic with the analogous cuprate(II structure. The asymmetric unit contains one 4-acetylanilinium cation and one half of a tetrachloridocobaltate(II anion for which the CoII atom and two Cl− ligands lie on a mirror plane. The Co—Cl distances in the distorted tetrahedral anion range from 2.2519 (6 to 2.2954 (9 Å and the Cl—Co—Cl angles range from 106.53 (2 to 110.81 (4°. In the crystal, cations are self-assembled by intermolecular N—H...O hydrogen-bonding interactions, leading to a C(8 chain motif with the chains running parallel to the b axis. π–π stacking interactions between benzene rings, with a centroid-to-centroid distance of 3.709 Å, are also observed along this direction. The CoCl42− anions are sandwiched between the cationic chains and interact with each other through intermolecular N—H...Cl hydrogen-bonding interactions, forming a three-dimensional network structure.

Structure phenomena in the bond zone of explosively bonded plates

International Nuclear Information System (INIS)

Livne, Z.

1979-12-01

In the bond areas of couples of explosively bonded plates, there are often zones, generally designated as ''molten pockets'', which have undergone melting and solidification. The object of the present study was to investigate molten pockets, which have a decisive effect on bond quality. The experimental samples for the study were chosen in consideration of the mutual behaviour of the plates constituting the couples, according to their equilibrium phase diagrams. To facilitate the investigation, large plates were bonded under conditions that enabled to to obtain wavy bond zones that included relatively large molten pockets. To clarify the complex nature of molten pockets and their surroundings, a wide variety of methods were employed. It was found that the shape and composition of molten pockets largely depend upon the mechanism of formation of both the bond wave and the molten pockets. It was also found that the composition of molten pockets is not homogeneous, which is manifest in the modification of the composition of the pockets, the solidification morphology, the phases, which have been identified by X-ray diffraction, and the bond strenght and hardness. Moreover, the different solidification morphologies revealed by metallography were found to depend upon the types of plates bonded, the bonding conditions and the location of pockets in the wavy interface. For molten pockets, cooling rates of 10 4 to 10 5 (degC/sec) have been deduced from interdendritic spacing, and found to be in good agreement with calculations after a mathematical model. It seems that the fast cooling rates and the steep temperature gradients are at the origin of the particular solidification phenomena observed in molten pockets

Substituent Effects on the Stability of Thallium and Phosphorus Triple Bonds: A Density Functional Study.

Science.gov (United States)

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

2017-07-05

Three computational methods (M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp) were used to study the effect of substitution on the potential energy surfaces of RTl≡PR (R = F, OH, H, CH₃, SiH₃, SiMe(Si t Bu₃)₂, Si i PrDis₂, Tbt (=C₆H₂-2,4,6-(CH(SiMe₃)₂)₃), and Ar* (=C₆H₃-2,6-(C₆H₂-2, 4,6- i -Pr₃)₂)). The theoretical results show that these triply bonded RTl≡PR compounds have a preference for a bent geometry (i.e., ∠R⎼Tl⎼P ≈ 180° and ∠Tl⎼P⎼R ≈ 120°). Two valence bond models are used to interpret the bonding character of the Tl≡P triple bond. One is model [I], which is best described as TlP. This interprets the bonding conditions for RTl≡PR molecules that feature small ligands. The other is model [II], which is best represented as TlP. This explains the bonding character of RTl≡PR molecules that feature large substituents. Irrespective of the types of substituents used for the RTl≡PR species, the theoretical investigations (based on the natural bond orbital, the natural resonance theory, and the charge decomposition analysis) demonstrate that their Tl≡P triple bonds are very weak. However, the theoretical results predict that only bulkier substituents greatly stabilize the triply bonded RTl≡PR species, from the kinetic viewpoint.

Degradation reaction of Diazo reactive black 5 dye with copper (II) sulfate catalyst in thermolysis treatment.

Science.gov (United States)

Lau, Yen-Yie; Wong, Yee-Shian; Ang, Tze-Zhang; Ong, Soon-An; Lutpi, Nabilah Aminah; Ho, Li-Ngee

2018-03-01

The theme of present research demonstrates performance of copper (II) sulfate (CuSO 4 ) as catalyst in thermolysis process to treat reactive black 5 (RB 5) dye. During thermolysis without presence of catalyst, heat was converted to thermal energy to break the enthalpy of chemical structure bonding and only 31.62% of color removal. With CuSO 4 support as auxiliary agent, the thermally cleaved molecular structure was further destabilized and reacted with CuSO 4 . Copper ions functioned to delocalize the coordination of π of the lone paired electron in azo bond, C=C bond of the sp 2 carbon to form C-C of the sp 3 amorphous carbon in benzene and naphthalene. Further, the radicals of unpaired electrons were stabilized and RB 5 was thermally decomposed to methyl group. Zeta potential measurement was carried out to analyze the mechanism of RB 5 degradation and measurement at 0 mV verified the critical chemical concentration (CCC) (0.7 g/L copper (II) sulfate), as the maximum 92.30% color removal. The presence of copper (II) sulfate catalyst has remarkably increase the RB 5 dye degradation as the degradation rate constant without catalyst, k 1 is 6.5224 whereas the degradation rate constant with catalyst, k 2 is 25.6810. This revealed the correlation of conversion of thermal energy from heat to break the chemical bond strength, subsequent fragmentation of RB 5 dye molecular mediated by copper (II) sulfate catalyst. The novel framework on thermolysis degradation of molecular structure of RB 5 with respect to the bond enthalpy and interfacial intermediates decomposition with catalyst reaction were determined.

Macrocyclic receptor showing extremely high Sr(II)/Ca(II) and Pb(II)/Ca(II) selectivities with potential application in chelation treatment of metal intoxication.

Science.gov (United States)

Ferreirós-Martínez, Raquel; Esteban-Gómez, David; Tóth, Éva; de Blas, Andrés; Platas-Iglesias, Carlos; Rodríguez-Blas, Teresa

2011-04-18

Herein we report a detailed investigation of the complexation properties of the macrocyclic decadentate receptor N,N'-Bis[(6-carboxy-2-pyridil)methyl]-4,13-diaza-18-crown-6 (H(2)bp18c6) toward different divalent metal ions [Zn(II), Cd(II), Pb(II), Sr(II), and Ca(II)] in aqueous solution. We have found that this ligand is especially suited for the complexation of large metal ions such as Sr(II) and Pb(II), which results in very high Pb(II)/Ca(II) and Pb(II)/Zn(II) selectivities (in fact, higher than those found for ligands widely used for the treatment of lead poisoning such as ethylenediaminetetraacetic acid (edta)), as well as in the highest Sr(II)/Ca(II) selectivity reported so far. These results have been rationalized on the basis of the structure of the complexes. X-ray crystal diffraction, (1)H and (13)C NMR spectroscopy, as well as theoretical calculations at the density functional theory (B3LYP) level have been performed. Our results indicate that for large metal ions such as Pb(II) and Sr(II) the most stable conformation is Δ(δλδ)(δλδ), while for Ca(II) our calculations predict the Δ(λδλ)(λδλ) form being the most stable one. The selectivity that bp18c6(2-) shows for Sr(II) over Ca(II) can be attributed to a better fit between the large Sr(II) ions and the relatively large crown fragment of the ligand. The X-ray crystal structure of the Pb(II) complex shows that the Δ(δλδ)(δλδ) conformation observed in solution is also maintained in the solid state. The Pb(II) ion is endocyclically coordinated, being directly bound to the 10 donor atoms of the ligand. The bond distances to the donor atoms of the pendant arms (2.55-2.60 Å) are substantially shorter than those between the metal ion and the donor atoms of the crown moiety (2.92-3.04 Å). This is a typical situation observed for the so-called hemidirected compounds, in which the Pb(II) lone pair is stereochemically active. The X-ray structures of the Zn(II) and Cd(II) complexes show that

Synthesis, structure and some properties of a manganese(II) benzoate containing diimine

Science.gov (United States)

Paul, Pranajit; Roy, Subhadip; Sarkar, Sanjoy; Chowdhury, Shubhamoy; Purkayastha, R. N. Dutta; Raghavaiah, Pallepogu; McArdle, Patrick; Deb, Lokesh; Devi, Sarangthem Indira

2015-12-01

A new monomeric manganese(II) benzoate complex containing nitrogen donor 2,2‧-bipyridine, [Mn(OBz)2(bipy)(H2O)] (OBz = benzoate, bipy = 2,2‧-bipyridine) has been synthesized from aqueous methanol medium and characterized by analytical, spectroscopic and single crystal X-ray diffraction studies. The compound exhibits moderate to appreciable antimicrobial activity. The complex crystallizes in space group P21/n. Mn(II) atom is ligated by two N atoms of bipyridine, three O atoms from a monodentate and a bidentate benzoate ligand and a water molecule forming distorted octahedral structure. The coordinated water molecule forms intramolecular hydrogen bonds and links the monomer molecules into hydrogen bonded dimer. The hydrogen bonded dimers are involved in intermolecular C-H···O and π-π stacking interactions. Density functional theory (DFT) computation was carried out to compute the frequencies of relevant vibrational modes and electronic properties, the results are in compliance with the experimentally obtained structural and spectral data.

Electrometallurgical treatment of sodium-bonded spent nuclear fuel

International Nuclear Information System (INIS)

Benedict, R.W.; McFarlane, H.F.; Goff, K.M.

2001-01-01

For 20 years Argonne National Laboratory has been developing electrometallurgical technology for application to spent nuclear fuel. Progress has been rapid during the past 5 years as 1,6 tonnes spent fuel from the Experimental Breeder Reactor-II was treated and preparations were made for processing the remaining 25 tonnes of sodium-bonded fuel from the shutdown reactor. Two high level waste forms are being qualified for geologic disposal. Extension of the technology to oxide fuels or to actinide recycling has been on hold because of US policy on reprocessing. (author)

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

DEFF Research Database (Denmark)

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

2010-01-01

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

Coordination studies of copper(II), cobalt(II) and iron(II) with isomeric pyridyl-tetrazole ligands

DEFF Research Database (Denmark)

Bond, A. D.; Fleming, A.; Gaire, J.

2012-01-01

The reaction of 2-(2H-tetrazol-5-yl)pyridine (L1) with 1,6-dibromohexane results in formation of the isomers 2-(6 ''-bromohexyl)-(1-tetrazol-5-yl)pyridine (12) and 2-(6 ''-bromohexyl)-(2-tetrazol-5-yl)pyridine (L3). Coordination reactions of 12 and 13 with CuCl2 center dot 2H(2)O, Co(SCN)(2) and ...... conformation in its equatorial plane. Complex 5 contains water molecules coordinated to Fe(II) in the axial sites, which form hydrogen bonds to the perchlorate counter anions. (C) 2011 Elsevier Ltd. All rights reserved....

Effect of moisture on dental enamel in the interaction of two orthodontic bonding systems.

Science.gov (United States)

Bertoz, André Pinheiro de Magalhães; de Oliveira, Derly Tescaro Narcizo; Gimenez, Carla Maria Melleiro; Briso, André Luiz Fraga; Bertoz, Francisco Antonio; Santos, Eduardo César Almada

2013-01-01

The purpose of this study was to assess by means of scanning electron microscopy (SEM) the remaining adhesive interface after debonding orthodontic attachments bonded to bovine teeth with the use of hydrophilic and hydrophobic primers under different dental substrate moisture conditions. Twenty mandibular incisors were divided into four groups (n = 5). In Group I, bracket bonding was performed with Transbond MIP hydrophilic primer and Transbond XT adhesive paste applied to moist substrate, and in Group II a bonding system comprising Transbond XT hydrophobic primer and adhesive paste was applied to moist substrate. Brackets were bonded to the specimens in Groups III and IV using the same adhesive systems, but on dry dental enamel. The images were qualitatively assessed by SEM. The absence of moisture in etched enamel enabled better interaction between bonding materials and the adamantine structure. The hydrophobic primer achieved the worst micromechanical interlocking results when applied to a moist dental structure, whereas the hydrophilic system proved versatile, yielding acceptable results in moist conditions and excellent interaction in the absence of contamination. The authors assert that the best condition for the application of primers to dental enamel occurs in the absence of moisture.

Comparative evaluation of tensile bond strength and microleakage of conventional glass ionomer cement, resin modified glass ionomer cement and compomer: An in vitro study.

Science.gov (United States)

Rekha, C Vishnu; Varma, Balagopal; Jayanthi

2012-07-01

The purpose of this study was to evaluate and compare the tensile bond strength and microleakage of Fuji IX GP, Fuji II LC, and compoglass and to compare bond strength with degree of microleakage exhibited by the same materials. Occlusal surfaces of 96 noncarious primary teeth were ground perpendicular to long axis of the tooth. Preparations were distributed into three groups consisting of Fuji IX GP, Fuji II LC and Compoglass. Specimens were tested for tensile bond strength by mounting them on Instron Universal Testing Machine. Ninety-six primary molars were treated with Fuji IX GP, Fuji II LC, and compoglass on box-only prepared proximal surface. Samples were thermocycled, stained with dye, sectioned, and scored for microleakage under stereomicroscope. ANOVA and Bonferrani correction test were done for comparisons. Pearson Chi-square test and regression analysis were done to assess the association between the parameters. Compoglass showed highest tensile strength and Fuji II LC showed least microleakage. There was a significant difference between the three groups in tensile strength and microleakage levels. The correlation between tensile strength and microleakage level in each group showed that there was a significant negative correlation only in Group 3. Fuji II LC and compoglass can be advocated in primary teeth because of their superior physical properties when compared with Fuji IX GP.

Comparative evaluation of tensile bond strength and microleakage of conventional glass ionomer cement, resin modified glass ionomer cement and compomer: An in vitro study

Directory of Open Access Journals (Sweden)

C Vishnu Rekha

2012-01-01

Full Text Available Aim: The purpose of this study was to evaluate and compare the tensile bond strength and microleakage of Fuji IX GP, Fuji II LC, and compoglass and to compare bond strength with degree of microleakage exhibited by the same materials. Materials and Methods: Occlusal surfaces of 96 noncarious primary teeth were ground perpendicular to long axis of the tooth. Preparations were distributed into three groups consisting of Fuji IX GP, Fuji II LC and Compoglass. Specimens were tested for tensile bond strength by mounting them on Instron Universal Testing Machine. Ninety-six primary molars were treated with Fuji IX GP, Fuji II LC, and compoglass on box-only prepared proximal surface. Samples were thermocycled, stained with dye, sectioned, and scored for microleakage under stereomicroscope. ANOVA and Bonferrani correction test were done for comparisons. Pearson Chi-square test and regression analysis were done to assess the association between the parameters. Results: Compoglass showed highest tensile strength and Fuji II LC showed least microleakage. There was a significant difference between the three groups in tensile strength and microleakage levels. The correlation between tensile strength and microleakage level in each group showed that there was a significant negative correlation only in Group 3. Conclusion: Fuji II LC and compoglass can be advocated in primary teeth because of their superior physical properties when compared with Fuji IX GP.

Bond strength of selected composite resin-cements to zirconium-oxide ceramic

Science.gov (United States)

Fons-Font, Antonio; Amigó-Borrás, Vicente; Granell-Ruiz, María; Busquets-Mataix, David; Panadero, Rubén A.; Solá-Ruiz, Maria F.

2013-01-01

Objectives: The aim of this study was to evaluate bond strengths of zirconium-oxide (zirconia) ceramic and a selection of different composite resin cements. Study Design: 130 Lava TM cylinders were fabricated. The cylinders were sandblasted with 80 µm aluminium oxide or silica coated with CoJet Sand. Silane, and bonding agent and/or Clearfil Ceramic Primer were applied. One hundred thirty composite cement cylinders, comprising two dual-polymerizing (Variolink II and Panavia F) and two autopolymerizing (Rely X and Multilink) resins were bonded to the ceramic samples. A shear test was conducted, followed by an optical microscopy study to identify the location and type of failure, an electron microscopy study (SEM and TEM) and statistical analysis using the Kruskal-Wallis test for more than two independent samples and Mann-Whitney for two independent samples. Given the large number of combinations, Bonferroni correction was applied (α=0.001). Results: Dual-polymerizing cements provided better adhesion values (11.7 MPa) than the autopolymerizing (7.47 MPa) (p-value M-Wzirconium-oxide ceramic, creating a more rough and retentive surface, thus providing an improved micromechanical interlocking between the cement and the ceramic. Key words:Shear bond strength, silica coating, surface treatment, zirconia ceramics, phosphate monomer. PMID:22926485

Crystal structure of cis-tetraaquadichloridocobalt(II sulfolane disolvate

Directory of Open Access Journals (Sweden)

Mhamed Boudraa

2015-02-01

Full Text Available In the title compound, [CoCl2(H2O4]·2C4H8SO2, the CoII cation is located on the twofold rotation axis and is coordinated by four water molecules and two adjacent chloride ligands in a slightly distorted octahedral coordination environment. The cisoid angles are in the range 83.27 (5–99.66 (2°. The three transoid angles deviate significantly from the ideal linear angle. The crystal packing can be described as a linear arrangement of complex units along c formed by bifurcated O—H...Cl hydrogen bonds between two water molecules from one complex unit towards one chloride ligand of the neighbouring complex. Two solvent molecules per complex are attached to this infinite chain via O—H...O hydrogen bonds in which water molecules act as the hydrogen-bond donor and sulfolane O atoms as the hydrogen-bond acceptor sites.

The bonding of heavy metals on nitric acid-etched coal fly ashes functionalized with 2-mercaptoethanol or thioglycolic acid

International Nuclear Information System (INIS)

Muñoz, M.I.; Aller, A.J.; Littlejohn, D.

2014-01-01

Coal fly ash is a waste by-product of the coal fire industry, which generates many environmental problems. Alternative uses of this material would provide efficient solutions for this by-product. In this work, nitric acid-etched coal fly ash labelled with 2-mercaptoethanol or thioglycolic acid was assessed for retention of Al(III), As(III), Cu(II), Cd(II), Fe(III), Mn(II), Hg(II), Ni(II), Pb(II) and Zn(II) ions. The bonding characteristics between the organic compounds with the solid support, as well as with the metal ions, were evaluated using various surface analytical techniques. Visualization of the organically-functionalized coal fly ash particle was possible using scanning electron microscopy (SEM), while the elemental composition of the functionalized material, before and after retention of the metal ions, was obtained by energy dispersive (ED)-X ray spectrometry (XRS) and electrothermal atomic absorption spectrometry (ETAAS). Fourier transform infrared (FT-IR) spectrometry and Raman spectrometry were used to obtain information about the functional groups. It was found that some metal(oid) ions (As, Ni, Pb, Zn) were coordinated through the mercaptan group, while other metal(oid)s (Al, Cd, Cu, Fe, Hg, Mn) were apparently bonded to oxygen atoms. A low-cost and effective solid phase retention system for extraction of heavy metals from aqueous solutions was thus developed. - Graphical abstract: Nitric acid-etched coal fly ash labelled with 2-mercaptoethanol or thioglycolic acid was intended for the retention of heavy metals. The bonding characteristics between the organic compounds with the solid support, as well as with the metal ions, were evaluated using surface analytical techniques. - Highlights: • Coal fly ashes were organically-functionalized. • Organically-functionalized coal fly ashes were spectrometrically characterized. • Organically-functionalized coal fly ashes can be used as an effective solid sorbent for metal(oid)s. • This retention

Biased Gs Versus Gq Proteins and β-Arrestin Signaling in the NK1 Receptor Determined by Interactions in the Water Hydrogen Bond Network

DEFF Research Database (Denmark)

Valentin-Hansen, Louise; Frimurer, Thomas M; Mokrosinski, Jacek

2015-01-01

X-ray structures, molecular dynamics simulations, and mutational analysis have previously indicated that an extended water hydrogen bond network between trans-membranes I-III, VI, and VII constitutes an allosteric interface essential for stabilizing different active and inactive helical...... of the highly conserved AspII:10 (2.50). Here, we find that this GluII:10 occupies the space of a putative allosteric modulating Na(+) ion and makes direct inter-helical interactions in particular with SerIII:15 (3.39) and AsnVII:16 (7.49) of the NPXXY motif. Mutational changes in the interface between GluII:10....... It is concluded that the interface between position II:10 (2.50), III:15 (3.39), and VII:16 (7.49) in the center of the water hydrogen bond network constitutes a focal point for fine-tuning seven trans-membrane receptor conformations activating different signal transduction pathways....

EBR-II spent fuel treatment demonstration project

International Nuclear Information System (INIS)

Benedict, R.W.; Henslee, S.P.

1997-01-01

For approximately 10 years, Argonne National Laboratory was developed a fast reactor fuel cycle based on dry processing. When the US fast reactor program was canceled in 1994, the fuel processing technology, called the electrometallurgical technique, was adapted for treating unstable spent nuclear fuel for disposal. While this technique, which involves electrorefining fuel in a molten salt bath, is being developed for several different fuel categories, its initial application is for sodium-bonded metallic spent fuel. In June 1996, the Department of Energy (DOE) approved a radiation demonstration program in which 100 spent driver assemblies and 25 spent blanket assemblies from the Experimental Breeder Reactor-II (EBR-II) will be treated over a three-year period. This demonstrated will provide data that address issues in the National Research Council's evaluation of the technology. The planned operations will neutralize the reactive component (elemental sodium) in the fuel and produce a low enriched uranium product, a ceramic waste and a metal waste. The fission products and transuranium elements, which accumulate in the electrorefining salt, will be stabilized in the glass-bonded ceramic waste form. The stainless steel cladding hulls, noble metal fission products, and insoluble residues from the process will be stabilized in a stainless steel/zirconium alloy. Upon completion of a successful demonstration and additional environmental evaluation, the current plans are to process the remainder of the DOE sodium bonded fuel

Chemical activation of molecules by metals: Experimental studies of electron distributions and bonding

International Nuclear Information System (INIS)

Lichienberger, D.L.

1990-10-01

This quarter has witnessed further progress both in our experimental methods of photoelectron spectroscopy and in our understanding the fundamental relationships between ionization energies and the chemistry of transition metal species. Progress continues on the new gas phase photoelectron spectrometer that combine improved capabilities for HeI/HeII UPS, XPS, and Auger investigations of organometallic molecules. Several measurements have been accomplished this year that were not possible previously. We have published the formal relationship between measured molecular ionization energies and thermodynamic bond dissociation energies, and applied the relationships to homonuclear and heteronuclear diatomic molecules, multiple bonds, and metal-ligand bonds. Studies of C-H bond activation have continued with examination of different degrees of Si-H bond addition to metals. the electronic effects of intermolecular interactions have been observed by comparing the ionizations of metal complexes in the gas phase with the ionizations of monolayer solid organometallic films prepared in ultra-high vacuum. The orientations of the molecules have been determined by scanning tunneling microscopy. Especially interesting has been the recent application of these techniques to the characterization of the soccer-ball shaped C 60 molecule, buckminsterfullerene. Studies of the following complexes are described : Fe, Os, Nb, Mo, Rh, Re, Al, and Mn. 19 refs

Evaluation of microtensile bond strength of total-etch, self-etch, and glass ionomer adhesive to human dentin: An in vitro study

Directory of Open Access Journals (Sweden)

Neelima Lakshmi

2008-01-01

Full Text Available Aim: To evaluate the microtensile bond strength of Single Bond, AdheSE, and Fuji Bond LC to human dentin. Fifteen non-carious third molars were selected for the study. The teeth were randomly divided into three groups of five teeth each. Each group was given a different bonding treatment. Group I was treated with Single Bond (3M, ESPE, group II with AdheSE (Ivoclar, Vivadent, and group III was treated with Fuji Bond LC (GC America. A T-band metal matrix was placed and composite resin bonded on to the tooth surface using appropriate bonding agents. The composite resin was packed in increments and light cured. Each tooth was sectioned to obtain 1 mm x 1 mm beams of dentin-resin samples. Tensile bond testing was done using a universal testing machine (Instron at a cross-head speed of 0.5 mm/min. Results: The mean bond strength of Single Bond (35.5 MPa was significantly higher than that of AdheSE (32.8 MPa and Fuji Bond LC (32.6 MPa. The difference between the microtensile bond strength values of AdheSE and Fuji Bond LC was statistically insignificant. Inference: Though the bond strength of AdheSE and Fuji Bond LC was above 30 MPa, it was less than that of Single Bond as evaluated by testing of microtensile bond strength.

Electrophilic-Nucleophilic Dualism of Nickel(II) toward Ni···I Noncovalent Interactions: Semicoordination of Iodine Centers via Electron Belt and Halogen Bonding via σ-Hole.

Science.gov (United States)

Bikbaeva, Zarina M; Ivanov, Daniil M; Novikov, Alexander S; Ananyev, Ivan V; Bokach, Nadezhda A; Kukushkin, Vadim Yu

2017-11-06

The nitrosoguanidinate complex [Ni{NH═C(NMe 2 )NN(O)} 2 ] (1) was cocrystallized with I 2 and sym-trifluorotriiodobenzene (FIB) to give associates 1·2I 2 and 1·2FIB. Structures of these solid species were studied by XRD followed by topological analysis of the electron density distribution within the framework of Bader's approach (QTAIM) at the M06/DZP-DKH level of theory and Hirshfeld surface analysis. Our results along with inspection of XRD (CCDC) data, accompanied by the theoretical calculations, allowed the identification of three types of Ni···I contacts. The Ni···I semicoordination of the electrophilic nickel(II) center with electron belt of I 2 was observed in 1·2I 2 , the metal-involving halogen bonding between the nucleophilic nickel(II)-d z 2 center and σ-hole of iodine center was recognized and confirmed theoretically in the structure of [FeNi(CN) 4 (IPz)(H 2 O)] n (IPz = 4-N-coordinated 2-I-pyrazine), whereas the arrangement of FIB in 1·2FIB provides a boundary case between the semicoordination and the halogen Ni···I bondings. In 1·2I 2 and 1·2FIB, noncovalent interactions were studied by variable temperature XRD detecting the expansion of noncovalent contacts with preservation of covalent bond lengths upon the temperature increase from 100 to 300 K. The nature and energies of all identified types of the Ni···I noncovalent interactions in the obtained (1·2I 2 and 1·2FIB) and in the previously reported ([FeNi(CN) 4 (IPz)(H 2 O)] n , [NiL 2 ](I 3 ) 2 ·2I 2 (L = o-phenylene-bis(dimethylphosphine), [NiL]I 2 (L = 1,4,8,11-tetra-azacyclotetradecane), Ni(en) 2 ] n [AgI 2 ] 2n (en = ethylenediamine), and [NiL](ClO 4 ) (L = 4-iodo-2-((2-(2-(2-pyridyl)ethylsulfanyl)ethylimino)methyl)-phenolate)) structures were studied theoretically. The estimated strengths of these Ni···I noncovalent contacts vary from 1.6 to 4.1 kcal/mol and, as expected, become weaker on heating. This work is the first emphasizing electrophilic-nucleophilic dualism

Bond lengths and bond strengths in compounds of the 5f elements

International Nuclear Information System (INIS)

Zachariasen, W.H.

1975-01-01

The variation of bond length (D) with bond strength (S) in normal valence compounds of 3d, 4d, 5d-4f, and 6d-5f elements can be represented approximately as D(S)=D(0.5) F(S), where D(0.5) is a characteristic constant for a given bond and F(S) an empirical function which is the same for all bonds. A bond strength Ssub(ij)=ssub(ji) is assigned to the bond between atoms i and j such that Σsub(j) Ssub(ij)=vsub(i) and Σsub(i) Ssub(ij)=vsub(j), where vsub(i) and vsub(j) are the normal valences of the two atoms. The function F(S) decreases monotonically with increasing S, and is normalized to unity at S=0.5, so that the constant D(0.5) has the physical meaning of being the bond length adjusted to S=0.5. The method described above was used to interpret and systematize the experimental results on bond lengths in oxides, halides, and oxyhalides of the 5f elements. (U.S.)

In vitro evaluation of marginal microleakage of class II bonded amalgam restorations using a dentin adhesive and a glass ionomer cement Avaliação in vitro da microinfiltração marginal em restaurações de amálgama tipo classe II usando adesivo dentinário e cimento de ionômero de vidro

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Edmêr Silvestre PEREIRA JÚNIOR

1999-04-01

Full Text Available The purpose of this study was to evaluate in vitro the effectiveness of the dentin bonding system All Bond 2 associated with Resinomer (Bisco, and of Vitrebond (3M glass ionomer cement fresh-mixed, both used in the bonded amalgam technique, to prevent short-term microleakage in class II cavities restored with Dispersalloy (Dentsply, an admixed alloy. The control group utilized the Copalite (Cooley & Cooley varnish. Forty five sound human extracted premolars were used. Class II cavity preparations were made on the mesial and distal surfaces of non-carious teeth, with the gingival margins wall established 1mm under the cementum enamel junction. The specimens were divided randomly into three groups with thirty cavities in each group. The teeth were stored in distilled water for 24 hours and were thermocyled through 500 cycles in distilled water between 5°C and 55°C with a dwell time of 15 seconds. The apices and roots of the teeth were sealed. They were placed in a 37°C bath of 0.5% basic fuchsin dye for 24 hours. The teeth were washed in tap water for 24 hours and cut. The microleakage scores per restoration were averaged and three values of various test groups were subjected to the Kruskal-Wallis and Dunn test at a significance level of p O objetivo deste estudo foi avaliar in vitro a efetividade na prevenção da microinfiltração do sistema adesivo All Bond 2 associado ao Resinomer (Bisco, e do cimento de ionômero de vidro Vitrebond (3M, sem polimerização, em amálgama adesivo classe II, restauradas com Dispersalloy (Dentsply. No grupo controle utilizou-se o verniz cavitário Copalite (Cooley & Cooley. Para tanto, 45 pré-molares humanos íntegros e extraídos, com finalidade ortodôntica, receberam cavidades classe II, sendo uma na face mesial e outra na face distal de cada dente, com a parede cervical localizada a 1mm além da junção cemento-esmalte, sendo 30 cavidades em cada grupo. Após as restaurações os dentes foram estocados

Pd(II)-Catalyzed Olefination of sp3 C–H Bonds

Science.gov (United States)

Wasa, Masayuki; Engle, Keary M.; Yu, Jin-Quan

2010-01-01

The first Pd(II)-catalyzed sp3 C–H olefination reaction has been developed using N-arylamide directing groups. Following olefination, the resulting intermediates were found to undergo rapid 1,4-addition to give the corresponding γ lactams. Notably, this method was effective with substrates containing α-hydrogen atoms and could be applied to effect methylene C–H olefination of cyclopropane substrates. PMID:20187642

Diagnosing the severity of buccal caries lesions in orthodontic patients at de-bonding using digital photographs.

Science.gov (United States)

Almosa, Naif A; Lundgren, Ted; Bresin, Andrea; Birkhed, Dowen; Kjellberg, Heidrun

2014-08-01

The aims of this study were (1) to evaluate the severity of buccal caries lesions according to the International Caries Detection and Assessment System (ICDAS) criteria via scoring buccal caries lesions on digital photographs at the time of de-bonding and (2) to compare this method with clinical examination. In total, 89 patients treated with upper and lower fixed appliances were clinically examined immediately after de-bonding by the first author and buccal caries were scored according to the ICDAS-II. Close-up digital photographs were taken of 245 teeth with different buccal caries lesion scores according to the ICDAS-II. Thirteen postgraduate orthodontics students independently scored the buccal caries lesions in the digital photographs using the modified clinical criteria (ICDAS-II). Intra- and inter-examiner reliabilities were evaluated by calculating the weighted kappa. To evaluate the validity of diagnosing the severity of buccal caries lesions using digital photographs compared to clinical examination, Spearman's correlation coefficient was calculated. Intra-examiner reliability and the reliability between each examiner and the clinical examination showed moderate-to-excellent agreement, with kappa values of 0.52-0.83. Scoring buccal caries lesions via clinical examinations and scoring via photographs were well correlated according to the modified ICDAS-II criteria (Spearman's correlation coefficient, 0.76). Thus, scoring buccal caries lesions on digital photographs according to ICDAS-II criteria is a reliable and valid method for assessing the severity of buccal caries lesions.

Voltage-assisted polymer wafer bonding

International Nuclear Information System (INIS)

Varsanik, J S; Bernstein, J J

2012-01-01

Polymer wafer bonding is a widely used process for fabrication of microfluidic devices. However, best practices for polymer bonds do not achieve sufficient bond strength for many applications. By applying a voltage to a polymer bond in a process called voltage-assisted bonding, bond strength is shown to improve dramatically for two polymers (Cytop™ and poly(methyl methacrylate)). Several experiments were performed to provide a starting point for further exploration of this technique. An optimal voltage range is experimentally observed with a reduction in bonding strength at higher voltages. Additionally, voltage-assisted bonding is shown to reduce void diameter due to bond defects. An electrostatic force model is proposed to explain the improved bond characteristics. This process can be used to improve bond strength for most polymers. (paper)

Diaquabis(5-fluoro-2-hydroxybenzoato-κO1zinc(II

Directory of Open Access Journals (Sweden)

2009-03-01

Full Text Available The title compound, [Zn(C7H4FO32(H2O2], is a monomeric ZnII complex. The ZnII atom, which lies on a twofold rotation axis, is situated in a distorted tetrahedral environment composed of two monodentate carboxlyate O atoms and two water O atoms. O—H...O hydrogen bonds link these units, forming sheets that are stacked along the c axis.

Assessment of Tensile Bond Strength of Fiber-Reinforced Composite Resin to Enamel Using Two Types of Resin Cements and Three Surface Treatment Methods

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Tahereh Ghaffari

2015-10-01

Full Text Available Background: Resin-bonded bridgework with a metal framework is one of the most conservative ways to replace a tooth with intact abutments. Visibility of metal substructure and debonding are the complications of these bridgeworks. Today, with the introduction of fiber-reinforced composite resins, it is possible to overcome these complications. The aim of this study was to evaluate the bond strength of fiber-reinforced composite resin materials (FRC to enamel. Methods: Seventy-two labial cross-sections were prepared from intact extracted teeth. Seventy-two rectangular samples of cured Vectris were prepared and their thickness was increased by adding Targis. The samples were divided into 3 groups for three different surface treatments: sandblasting, etching with 9% hydrofluoric acid, and roughening with a round tapered diamond bur. Each group was then divided into two subgroups for bonding to etched enamel by Enforce and Variolink II resin cements. Instron universal testing machine was used to apply a tensile force. The fracture force was recorded and the mode of failure was identified under a reflective microscope. Results: There were no significant differences in bond strength between the three surface treatment groups (P=0.53. The mean bond strength of Variolink II cement was greater than that of Enforce (P=0.04. There was no relationship between the failure modes (cohesive and adhesive and the two cement types. There was some association between surface treatment and failure mode. There were adhesive failures in sandblasted and diamond-roughened groups and the cohesive failure was dominant in the etched group. Conclusion: It is recommended that restorations made of fiber-reinforced composite resin be cemented with VariolinkII and surface-treated by hydrofluoric acid.   Keywords: Tensile bond strength; surface treatment methods; fiber-reinforced composite resin

Structural and catalytic characterization of a thermally stable and acid-stable variant of human carbonic anhydrase II containing an engineered disulfide bond

Energy Technology Data Exchange (ETDEWEB)

Boone, Christopher D.; Habibzadegan, Andrew [University of Florida, PO Box 100245, Gainesville, FL 32610 (United States); Tu, Chingkuang; Silverman, David N. [University of Florida, PO Box 100267, Gainesville, FL 32610 (United States); McKenna, Robert, E-mail: rmckenna@ufl.edu [University of Florida, PO Box 100245, Gainesville, FL 32610 (United States)

2013-08-01

The X-ray crystallographic structure of the disulfide-containing HCAII (dsHCAII) has been solved to 1.77 Å resolution and revealed that successful oxidation of the cysteine bond was achieved while also retaining desirable active-site geometry. The carbonic anhydrases (CAs) are a family of mostly zinc metalloenzymes that catalyze the reversible hydration of CO{sub 2} to bicarbonate and a proton. Recently, there has been industrial interest in utilizing CAs as biocatalysts for carbon sequestration and biofuel production. The conditions used in these processes, however, result in high temperatures and acidic pH. This unfavorable environment results in rapid destabilization and loss of catalytic activity in CAs, ultimately resulting in cost-inefficient high-maintenance operation of the system. In order to negate these detrimental industrial conditions, cysteines at residues 23 (Ala23Cys) and 203 (Leu203Cys) were engineered into a wild-type variant of human CA II (HCAII) containing the mutation Cys206Ser. The X-ray crystallographic structure of the disulfide-containing HCAII (dsHCAII) was solved to 1.77 Å resolution and revealed that successful oxidation of the cysteine bond was achieved while also retaining desirable active-site geometry. Kinetic studies utilizing the measurement of {sup 18}O-labeled CO{sub 2} by mass spectrometry revealed that dsHCAII retained high catalytic efficiency, and differential scanning calorimetry showed acid stability and thermal stability that was enhanced by up to 14 K compared with native HCAII. Together, these studies have shown that dsHCAII has properties that could be used in an industrial setting to help to lower costs and improve the overall reaction efficiency.

The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory.

Science.gov (United States)

Dumas, Thomas; Guillaumont, Dominique; Fillaux, Clara; Scheinost, Andreas; Moisy, Philippe; Petit, Sébastien; Shuh, David K; Tyliszczak, Tolek; Den Auwer, Christophe

2016-01-28

The electronic properties of actinide cations are of fundamental interest to describe intramolecular interactions and chemical bonding in the context of nuclear waste reprocessing or direct storage. The 5f and 6d orbitals are the first partially or totally vacant states in these elements, and the nature of the actinide ligand bonds is related to their ability to overlap with ligand orbitals. Because of its chemical and orbital selectivities, X-ray absorption spectroscopy (XAS) is an effective probe of actinide species frontier orbitals and for understanding actinide cation reactivity toward chelating ligands. The soft X-ray probes of the light elements provide better resolution than actinide L3-edges to obtain electronic information from the ligand. Thus coupling simulations to experimental soft X-ray spectral measurements and complementary quantum chemical calculations yields quantitative information on chemical bonding. In this study, soft X-ray XAS at the K-edges of C and N, and the L2,3-edges of Fe was used to investigate the electronic structures of the well-known ferrocyanide complexes K4Fe(II)(CN)6, thorium hexacyanoferrate Th(IV)Fe(II)(CN)6, and neodymium hexacyanoferrate KNd(III)Fe(II)(CN)6. The soft X-ray spectra were simulated based on quantum chemical calculations. Our results highlight the orbital overlapping effects and atomic effective charges in the Fe(II)(CN)6 building block. In addition to providing a detailed description of the electronic structure of the ferrocyanide complex (K4Fe(II)(CN)6), the results strongly contribute to confirming the actinide 5f and 6d orbital oddity in comparison to lanthanide 4f and 5d.

Crystal structures of copper(II) chloride, copper(II) bromide, and copper(II) nitrate complexes with pyridine-2-carbaldehyde thiosemicarbazone

Science.gov (United States)

Chumakov, Yu. M.; Tsapkov, V. I.; Jeanneau, E.; Bairac, N. N.; Bocelli, G.; Poirier, D.; Roy, J.; Gulea, A. P.

2008-09-01

The crystal structures of chloro-(2-formylpyridinethiosemicarbazono)copper dimethyl sulfoxide solvate ( I), bromo-(2-formylpyridinethiosemicarbazono)copper ( II), and (2-formylpyridinethiosemicarbazono)copper(II) nitrate dimethyl sulfoxide solvate ( III) are determined using X-ray diffraction. In the crystals, complexes I and II form centrosymmetric dimers in which the thiosemicarbazone sulfur atom serves as a bridge and occupies the fifth coordination site of the copper atom of the neighboring complex related to the initial complex through the center of symmetry. In both cases, the coordination polyhedron of the complexing ion is a distorted tetragonal bipyramid. Complex III in the crystal structure forms polymer chains in which the copper atom of one complex forms the coordination bond with the thicarbamide nitrogen atom of the neighboring complex. In this structure, the coordination polyhedron of the central atom is an elongated tetragonal bipyramid. It is established that complexes I III at a concentration of 10-5 mol/l selectively inhibit the growth of 60 to 90 percent of the cancer tumor cells of the human myeloid leukemia (HL-60).

Crystal structures of copper(II) chloride, copper(II) bromide, and copper(II) nitrate complexes with pyridine-2-carbaldehyde thiosemicarbazone

International Nuclear Information System (INIS)

Chumakov, Yu. M.; Tsapkov, V. I.; Jeanneau, E.; Bairac, N. N.; Bocelli, G.; Poirier, D.; Roy, J.; Gulea, A. P.

2008-01-01

The crystal structures of chloro-(2-formylpyridinethiosemicarbazono)copper dimethyl sulfoxide solvate (I), bromo-(2-formylpyridinethiosemicarbazono)copper (II), and (2-formylpyridinethiosemicarbazono)copper(II) nitrate dimethyl sulfoxide solvate (III) are determined using X-ray diffraction. In the crystals, complexes I and II form centrosymmetric dimers in which the thiosemicarbazone sulfur atom serves as a bridge and occupies the fifth coordination site of the copper atom of the neighboring complex related to the initial complex through the center of symmetry. In both cases, the coordination polyhedron of the complexing ion is a distorted tetragonal bipyramid. Complex III in the crystal structure forms polymer chains in which the copper atom of one complex forms the coordination bond with the thicarbamide nitrogen atom of the neighboring complex. In this structure, the coordination polyhedron of the central atom is an elongated tetragonal bipyramid. It is established that complexes I-III at a concentration of 10 -5 mol/l selectively inhibit the growth of 60 to 90 percent of the cancer tumor cells of the human myeloid leukemia (HL-60).

Crystal structures of copper(II) chloride, copper(II) bromide, and copper(II) nitrate complexes with pyridine-2-carbaldehyde thiosemicarbazone

Energy Technology Data Exchange (ETDEWEB)

Chumakov, Yu. M., E-mail: chumakov.xray@phys.asm.md [Academy of Sciences of Moldova, Institute of Applied Physics (Moldova, Republic of); Tsapkov, V. I. [State University of Moldova (Moldova, Republic of); Jeanneau, E. [Universite Claude Bernard, Laboratoire des Multimateriaux et Interfaces (France); Bairac, N. N. [State University of Moldova (Moldova, Republic of); Bocelli, G. [National Research Council (IMEM-CNR), Institute of Materials for Electronics and Magnetism (Italy); Poirier, D.; Roy, J. [Centre Hospitalier Universitaire de Quebec (CHUQ) (Canada); Gulea, A. P. [State University of Moldova (Moldova, Republic of)

2008-09-15

The crystal structures of chloro-(2-formylpyridinethiosemicarbazono)copper dimethyl sulfoxide solvate (I), bromo-(2-formylpyridinethiosemicarbazono)copper (II), and (2-formylpyridinethiosemicarbazono)copper(II) nitrate dimethyl sulfoxide solvate (III) are determined using X-ray diffraction. In the crystals, complexes I and II form centrosymmetric dimers in which the thiosemicarbazone sulfur atom serves as a bridge and occupies the fifth coordination site of the copper atom of the neighboring complex related to the initial complex through the center of symmetry. In both cases, the coordination polyhedron of the complexing ion is a distorted tetragonal bipyramid. Complex III in the crystal structure forms polymer chains in which the copper atom of one complex forms the coordination bond with the thicarbamide nitrogen atom of the neighboring complex. In this structure, the coordination polyhedron of the central atom is an elongated tetragonal bipyramid. It is established that complexes I-III at a concentration of 10{sup -5} mol/l selectively inhibit the growth of 60 to 90 percent of the cancer tumor cells of the human myeloid leukemia (HL-60).

30 CFR 281.33 - Bonds and bonding requirements.

Science.gov (United States)

2010-07-01

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

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

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Fahimeh Farzanegan

2014-06-01

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

Bond efficacy of recycled orthodontic brackets: A comparative in vitro evaluation of two methods.

Science.gov (United States)

Shetty, Vikram; Shekatkar, Yash; Kumbhat, Neesu; Gautam, G; Karbelkar, Shalan; Vandekar, Meghna

2015-01-01

Recycling of orthodontic brackets in developing orthodontic economies is an extremely common procedure. Bonding protocols and reliability of these brackets is, however, questionable, and still the subject of research. The aim was to evaluate and compare the shear bond strength of brackets recycled with sandblasting and silicoating. Ninety extracted human premolars were bonded with 0.022" SS brackets (American Orthodontics, Sheboygan USA) and then debonded. The debonded brackets were divided into three groups of 30 each. Group I: Sandblasting with 50-μm aluminum oxide (control group) Group II: Sandblasting with 50-μm aluminum oxide followed by metal primer application Group III: Silicoating with 30-μm Cojet sand followed by silane application and rebonded with Transbond XT. The sandblasted brackets and silicoated brackets were viewed under the scanning electron microscope, immediately after surface conditioning before rebonding. The shear bond strength with each group was tested. One-way analysis of variance, post-hoc Scheffe multiple comparison tests. The results showed that sandblasting created more irregularities and deeper erosions while silica coating created superficial irregularities and shallow erosions.

Unusual case of a polar copper(II) uranyl phosphonate that fluoresces

Energy Technology Data Exchange (ETDEWEB)

Nelson, A.G.D.; Albrecht-Schmitt, Th.E. [Department of Civil Engineering and Geological Sciences and Department of Chemistry and Biochemistry, 156 Fitzpatrick Hall, University of Notre Dame, Notre Dame, Indiana (United States)

2010-06-15

A polar Cu(II) uranyl diphosphonate, Cu(H{sub 2}O){sub 4}(UO{sub 2}){sub 3}(H{sub 2}O){sub 2}[CH{sub 2}(PO{sub 3}){sub 2}]{sub 2}.5H{sub 2}O, has been prepared under mild hydrothermal conditions. This compound has direct linkages between the oxo atoms of the uranyl moieties and the Cu(II) centers. Despite the presence of Cu(II) in the structure, vibronically-coupled emission is still observed, most likely because there are two crystallographically unique uranyl moieties, only one of which bonds to Cu(II). (authors)

The US Stock Market Leads the Federal Funds Rate and Treasury Bond Yields

Science.gov (United States)

Guo, Kun; Zhou, Wei-Xing; Cheng, Si-Wei; Sornette, Didier

2011-01-01

Using a recently introduced method to quantify the time-varying lead-lag dependencies between pairs of economic time series (the thermal optimal path method), we test two fundamental tenets of the theory of fixed income: (i) the stock market variations and the yield changes should be anti-correlated; (ii) the change in central bank rates, as a proxy of the monetary policy of the central bank, should be a predictor of the future stock market direction. Using both monthly and weekly data, we found very similar lead-lag dependence between the S&P 500 stock market index and the yields of bonds inside two groups: bond yields of short-term maturities (Federal funds rate (FFR), 3M, 6M, 1Y, 2Y, and 3Y) and bond yields of long-term maturities (5Y, 7Y, 10Y, and 20Y). In all cases, we observe the opposite of (i) and (ii). First, the stock market and yields move in the same direction. Second, the stock market leads the yields, including especially the FFR. Moreover, we find that the short-term yields in the first group lead the long-term yields in the second group before the financial crisis that started in mid-2007 and the inverse relationship holds afterwards. These results suggest that the Federal Reserve is increasingly mindful of the stock market behavior, seen as key to the recovery and health of the economy. Long-term investors seem also to have been more reactive and mindful of the signals provided by the financial stock markets than the Federal Reserve itself after the start of the financial crisis. The lead of the S&P 500 stock market index over the bond yields of all maturities is confirmed by the traditional lagged cross-correlation analysis. PMID:21857954

The US stock market leads the federal funds rate and treasury bond yields.

Directory of Open Access Journals (Sweden)

Kun Guo

Full Text Available Using a recently introduced method to quantify the time-varying lead-lag dependencies between pairs of economic time series (the thermal optimal path method, we test two fundamental tenets of the theory of fixed income: (i the stock market variations and the yield changes should be anti-correlated; (ii the change in central bank rates, as a proxy of the monetary policy of the central bank, should be a predictor of the future stock market direction. Using both monthly and weekly data, we found very similar lead-lag dependence between the S&P 500 stock market index and the yields of bonds inside two groups: bond yields of short-term maturities (Federal funds rate (FFR, 3M, 6M, 1Y, 2Y, and 3Y and bond yields of long-term maturities (5Y, 7Y, 10Y, and 20Y. In all cases, we observe the opposite of (i and (ii. First, the stock market and yields move in the same direction. Second, the stock market leads the yields, including especially the FFR. Moreover, we find that the short-term yields in the first group lead the long-term yields in the second group before the financial crisis that started in mid-2007 and the inverse relationship holds afterwards. These results suggest that the Federal Reserve is increasingly mindful of the stock market behavior, seen as key to the recovery and health of the economy. Long-term investors seem also to have been more reactive and mindful of the signals provided by the financial stock markets than the Federal Reserve itself after the start of the financial crisis. The lead of the S&P 500 stock market index over the bond yields of all maturities is confirmed by the traditional lagged cross-correlation analysis.

The US stock market leads the federal funds rate and treasury bond yields.

Science.gov (United States)

Guo, Kun; Zhou, Wei-Xing; Cheng, Si-Wei; Sornette, Didier

2011-01-01

Using a recently introduced method to quantify the time-varying lead-lag dependencies between pairs of economic time series (the thermal optimal path method), we test two fundamental tenets of the theory of fixed income: (i) the stock market variations and the yield changes should be anti-correlated; (ii) the change in central bank rates, as a proxy of the monetary policy of the central bank, should be a predictor of the future stock market direction. Using both monthly and weekly data, we found very similar lead-lag dependence between the S&P 500 stock market index and the yields of bonds inside two groups: bond yields of short-term maturities (Federal funds rate (FFR), 3M, 6M, 1Y, 2Y, and 3Y) and bond yields of long-term maturities (5Y, 7Y, 10Y, and 20Y). In all cases, we observe the opposite of (i) and (ii). First, the stock market and yields move in the same direction. Second, the stock market leads the yields, including especially the FFR. Moreover, we find that the short-term yields in the first group lead the long-term yields in the second group before the financial crisis that started in mid-2007 and the inverse relationship holds afterwards. These results suggest that the Federal Reserve is increasingly mindful of the stock market behavior, seen as key to the recovery and health of the economy. Long-term investors seem also to have been more reactive and mindful of the signals provided by the financial stock markets than the Federal Reserve itself after the start of the financial crisis. The lead of the S&P 500 stock market index over the bond yields of all maturities is confirmed by the traditional lagged cross-correlation analysis.

Aqua[bis(pyrimidin-2-yl-kappa N)amine](carbonato-kappa 2O,O')copper(II) dihydrate.

Science.gov (United States)

van Albada, Gerard A; Mutikainen, Ilpo; Turpeinen, Urho; Reedijk, Jan

2002-03-01

The title mononuclear complex, [Cu(CO(3))(C(8)H(7)N(5))(H(2)O)] x 2H(2)O, was obtained by fixation of CO(2) by a mixture of copper(II) tetrafluoroborate and the ligand bis(pyrimidin-2-yl)amine in ethanol/water. The Cu(II) ion of the complex has a distorted square-pyramidal environment, with a basal plane formed by two N atoms of the ligand and two chelating O atoms of the carbonate group, while the apical position is occupied by the O atom of the coordinating water molecule. In the solid state, hydrogen-bonding interactions are dominant, the most unusual being the Watson-Crick-type coplanar ligand pairing through two N--H...N bonds. Lattice water molecules also participate in hydrogen bonding.

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

CERN Document Server

Gilli, Gastone

2009-01-01

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

Hydrogen bonding in ionic liquids.

Science.gov (United States)

Hunt, Patricia A; Ashworth, Claire R; Matthews, Richard P

2015-03-07

Ionic liquids (IL) and hydrogen bonding (H-bonding) are two diverse fields for which there is a developing recognition of significant overlap. Doubly ionic H-bonds occur when a H-bond forms between a cation and anion, and are a key feature of ILs. Doubly ionic H-bonds represent a wide area of H-bonding which has yet to be fully recognised, characterised or explored. H-bonds in ILs (both protic and aprotic) are bifurcated and chelating, and unlike many molecular liquids a significant variety of distinct H-bonds are formed between different types and numbers of donor and acceptor sites within a given IL. Traditional more neutral H-bonds can also be formed in functionalised ILs, adding a further level of complexity. Ab initio computed parameters; association energies, partial charges, density descriptors as encompassed by the QTAIM methodology (ρBCP), qualitative molecular orbital theory and NBO analysis provide established and robust mechanisms for understanding and interpreting traditional neutral and ionic H-bonds. In this review the applicability and extension of these parameters to describe and quantify the doubly ionic H-bond has been explored. Estimating the H-bonding energy is difficult because at a fundamental level the H-bond and ionic interaction are coupled. The NBO and QTAIM methodologies, unlike the total energy, are local descriptors and therefore can be used to directly compare neutral, ionic and doubly ionic H-bonds. The charged nature of the ions influences the ionic characteristics of the H-bond and vice versa, in addition the close association of the ions leads to enhanced orbital overlap and covalent contributions. The charge on the ions raises the energy of the Ylp and lowers the energy of the X-H σ* NBOs resulting in greater charge transfer, strengthening the H-bond. Using this range of parameters and comparing doubly ionic H-bonds to more traditional neutral and ionic H-bonds it is clear that doubly ionic H-bonds cover the full range of weak

First-principle study of the AlP/Si interfacial adhesion

Energy Technology Data Exchange (ETDEWEB)

Dai Hongshang [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, 73 Jingshi Road, Jinan 250061 (China); Du Jing [School of Science, Shandong Jianzhu University, Jinan 250101 (China); Wang Li; Peng Chuanxiao [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, 73 Jingshi Road, Jinan 250061 (China); Liu Xiangfa, E-mail: xfliu@sdu.edu.c [Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, 73 Jingshi Road, Jinan 250061 (China); Shandong Binzhou Bohai Piston Co. Ltd., Binzhou 256602, Shandong (China)

2010-01-15

AlP is heterogeneous nucleation substrate of primary Si in hypereutectic Al-Si alloys, while studies on the nucleation mechanism at atomic level are absent. The pseudopotential-based DFT calculations have been carried out to investigate the atomic and electronic structure, bonding and adhesion of the AlP/Si interface. In total, eight geometries have been investigated, in which the interfacial stacking sequence is different. The favorable interfaces can be deduced for the reason that adhesive interface energies (W{sub ad}) are different, which cannot be obtained from the traditional mismatch theory. The interfacial density of states and Mulliken population are also investigated. It is found that the main bond between AlP and Si is covalent Al-Si or P-Si bond, accompanying some ionic characteristic.

Strained interface defects in silicon nanocrystals

Energy Technology Data Exchange (ETDEWEB)

Lee, Benjamin G.; Stradins, Paul [National Center for Photovoltaics, National Renewable Energy Laboratory, Golden, CO (United States); Hiller, Daniel; Zacharias, Margit [IMTEK - Faculty of Engineering, Albert-Ludwigs-University Freiburg (Germany); Luo, Jun-Wei; Beard, Matthew C. [Chemical and Materials Science, National Renewable Energy Laboratory, Golden, CO (United States); Semonin, Octavi E. [Chemical and Materials Science, National Renewable Energy Laboratory, Golden, CO (United States); Department of Physics, University of Colorado, Boulder, CO (United States)

2012-08-07

The surface of silicon nanocrystals embedded in an oxide matrix can contain numerous interface defects. These defects strongly affect the nanocrystals' photoluminescence efficiency and optical absorption. Dangling-bond defects are nearly eliminated by H{sub 2} passivation, thus decreasing absorption below the quantum-confined bandgap and enhancing PL efficiency by an order of magnitude. However, there remain numerous other defects seen in absorption by photothermal deflection spectroscopy; these defects cause non-radiative recombination that limits the PL efficiency to <15%. Using atomistic pseudopotential simulations, we attribute these defects to two specific types of distorted bonds: Si-Si and bridging Si-O-Si bonds between two Si atoms at the nanocrystal surface. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

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

Science.gov (United States)

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

2018-02-26

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

Enamel Bond Strength of New Universal Adhesive Bonding Agents.

Science.gov (United States)

McLean, D E; Meyers, E J; Guillory, V L; Vandewalle, K S

2015-01-01

Universal bonding agents have been introduced for use as self-etch or etch-and-rinse adhesives depending on the dental substrate and clinician's preference. The purpose of this study was to evaluate the shear bond strength (SBS) of composite to enamel using universal adhesives compared to a self-etch adhesive when applied in self-etch and etch-and-rinse modes over time. Extracted human third molars were used to create 120 enamel specimens. The specimens were ground flat and randomly divided into three groups: two universal adhesives and one self-etch adhesive. Each group was then subdivided, with half the specimens bonded in self-etch mode and half in etch-and-rinse mode. The adhesives were applied as per manufacturers' instructions, and composite was bonded using a standardized mold and cured incrementally. The groups were further divided into two subgroups with 10 specimens each. One subgroup was stored for 24 hours and the second for six months in 37°C distilled water and tested in shear. Failure mode was also determined for each specimen. A three-way analysis of variance (ANOVA) found a significant difference between groups based on bonding agent (p0.05). Clearfil SE in etch-and-rinse and self-etch modes had more mixed fractures than either universal adhesive in either mode. Etching enamel significantly increased the SBS of composite to enamel. Clearfil SE had significantly greater bond strength to enamel than either universal adhesive, which were not significantly different from each other.

Bonding Pictures: Affective Ratings Are Specifically Associated to Loneliness But Not to Empathy

Directory of Open Access Journals (Sweden)

Heraldo D. Silva

2017-07-01

Full Text Available Responding to pro-social cues plays an important adaptive role in humans. Our aims were (i to create a catalog of bonding and matched-control pictures to compare the emotional reports of valence and arousal with the International Affective Picture System (IAPS pictures; (ii to verify sex influence on the valence and arousal of bonding and matched-control pictures; (iii to investigate if empathy and loneliness traits exert a specific influence on emotional reports for the bonding pictures. To provide a finer tool for social interaction studies, the present work defined two new sets of pictures consisting of “interacting dyads” (Bonding: N = 70 and matched controls “non-interacting dyads” (Controls: N = 70. The dyads could be either a child and an adult, or two children. Participants (N = 283, 182 women were divided in 10 groups for the experimental sessions. The task was to rate the hedonic valence and emotional arousal of bonding and controls; and of pleasant, neutral, and unpleasant pictures from the IAPS. Effects of social-related traits, empathy and loneliness, on affective ratings were tested. Participants rated bonding pictures as more pleasant and arousing than control ones. Ratings did not differentiate bonding from IAPS pleasant pictures. Control pictures showed lower ratings than pleasant but higher ratings than neutral IAPS pictures. Women rated bonding and control pictures as more positive than men. There was no sex difference for arousal ratings. High empathic participants rated bonding and control pictures higher than low empathic participants. Also, they rated pleasant IAPS pictures more positive and arousing; and unpleasant pictures more negative and arousing than the less empathic ones. Loneliness trait, on the other hand, affected very specifically the ratings of bonding pictures; lonelier participants rated them less pleasant and less arousing than less lonely. Loneliness trait did not modulate ratings of other

Development of a method to accurately calculate the Dpb and quickly predict the strength of a chemical bond

International Nuclear Information System (INIS)

Du, Xia; Zhao, Dong-Xia; Yang, Zhong-Zhi

2013-01-01

Highlights: ► A method from new respect to characterize and measure the bond strength is proposed. ► We calculate the D pb of a series of various bonds to justify our approach. ► A quite good linear relationship of the D pb with the bond lengths for series of various bonds is shown. ► Take the prediction of strengths of C–H and N–H bonds for base pairs in DNA as a practical application of our method. - Abstract: A new approach to characterize and measure bond strength has been developed. First, we propose a method to accurately calculate the potential acting on an electron in a molecule (PAEM) at the saddle point along a chemical bond in situ, denoted by D pb . Then, a direct method to quickly evaluate bond strength is established. We choose some familiar molecules as models for benchmarking this method. As a practical application, the D pb of base pairs in DNA along C–H and N–H bonds are obtained for the first time. All results show that C 7 –H of A–T and C 8 –H of G–C are the relatively weak bonds that are the injured positions in DNA damage. The significance of this work is twofold: (i) A method is developed to calculate D pb of various sizable molecules in situ quickly and accurately; (ii) This work demonstrates the feasibility to quickly predict the bond strength in macromolecules

Shear bond strength and SEM morphology evaluation of different dental adhesives to enamel prepared with ER:YAG laser

Directory of Open Access Journals (Sweden)

Patrícia T Pires

2013-01-01

Full Text Available Context: Early observations of enamel surfaces prepared by erbium lasers motivated clinicians to use laser as an alternative to chemical etching. Aims: Evaluate shear bond strength (SBS values of different dental adhesives on Erbium:Yttrium Aluminum Garnet (Er:YAG laser prepared enamel and to evaluate possible etching patterns correlations between dental adhesives and SBS values. Subjects and Methods: One hundred bovine incisors were randomly assigned to SBS tests on enamel (n = 15 and to enamel morphology analysis ( n = 5 after Er:YAG laser preparation as follows: Group I - 37% phosphoric acid (PA+ ExciTE® ; Group II - ExciTE® ; Group III - AdheSE® self-etching; Group IV - FuturaBond® no-rinse. NR; Group V - Xeno® V. Teeth were treated with the adhesive systems and subjected to thermal cycling. SBS were performed in a universal testing machine at 5 mm/min. Statistical Analysis Used: One-way ANOVA and post-hoc tests (p < 0.05. For the morphology evaluation, specimens were immersed in Ethylenediamine tetraacetic acid (EDTA and the etching pattern analyzed under Scanning Electron Microscope (SEM. Results: Mean bond strengths were Group I - 47.17 ± 1.61 MPa (type I etching pattern; Group II - 32.56 ± 1.64 MPa, Group III - 29.10 ± 1.34 MPa, Group IV - 23.32 ± 1.53 MPa (type III etching pattern; Group V - 24.43 MPa ± 1.55 (type II etching pattern. Conclusions: Different adhesive systems yielded significantly different SBSs. Acid etching significantly increased the adhesion in laser treated enamel. No differences in SBS values were obtained between AdheSE® and ExciTE® without condition with PA. FuturaBond® NR and Xeno® V showed similar SBS, which was lower in comparison to the others adhesives. No correlation between enamel surface morphology and SBS values was observed, except when PA was used.

Copper-Catalyzed Oxidative Reaction of β-Keto Sulfones with Alcohols via C-S Bond Cleavage: Reaction Development and Mechanism Study.

Science.gov (United States)

Du, Bingnan; Wang, Wenmin; Wang, Yang; Qi, Zhenghang; Tian, Jiaqi; Zhou, Jie; Wang, Xiaochen; Han, Jianlin; Ma, Jing; Pan, Yi

2018-02-16

A Cu-catalyzed cascade oxidative radical process of β-keto sulfones with alcohols has been achieved by using oxygen as an oxidant. In this reaction, β-keto sulfones were converted into sulfinate esters under the oxidative conditions via cleavage of C-S bond. Experimental and computational studies demonstrate that a new pathway is involved in this reaction, which proceeds through the formation of the key four-coordinated Cu II intermediate, O-O bond homolysis induced C-S bond cleavage and Cu-catalyzed esterification to form the final products. This reaction provides a new strategy to sulfonate esters and enriches the research content of C-S bond cleavage and transformations. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Strength of Al and Al-Mg/alumina bonds prepared using ultrahigh vacuum diffusion bonding

International Nuclear Information System (INIS)

King, W.E.; Campbell, G.H.; Wien, W.L.; Stoner, S.L.

1994-01-01

The authors have measured the cross-breaking strength of Al and Al-Mg alloys bonded with alumina. Diffusion bonding of Al and Al-Mg alloys requires significantly more bonding time than previously thought to obtain complete bonding. In contrast to previous diffusion bonding studies, fracture morphologies are similar to those obtained in bonds formed by liquid phase reaction; i.e., bonds are as strong or stronger than the ceramic; and fracture tends to propagate in the metal for pure Al and near the interface in the ceramic for the alloys. There are indications that the fracture morphology depends on Mg content and therefore on plasticity in the metal

Self-Assembled Amphiphilic Water Oxidation Catalysts: Control of O-O Bond Formation Pathways by Different Aggregation Patterns.

Science.gov (United States)

Yang, Bing; Jiang, Xin; Guo, Qing; Lei, Tao; Zhang, Li-Ping; Chen, Bin; Tung, Chen-Ho; Wu, Li-Zhu

2016-05-17

The oxidation of water to molecular oxygen is the key step to realize water splitting from both biological and chemical perspective. In an effort to understand how water oxidation occurs on a molecular level, a large number of molecular catalysts have been synthesized to find an easy access to higher oxidation states as well as their capacity to make O-O bond. However, most of them function in a mixture of organic solvent and water and the O-O bond formation pathway is still a subject of intense debate. Herein, we design the first amphiphilic Ru-bda (H2 bda=2,2'-bipyridine-6,6'-dicarboxylic acid) water oxidation catalysts (WOCs) of formula [Ru(II) (bda)(4-OTEG-pyridine)2 ] (1, OTEG=OCH2 CH2 OCH2 CH2 OCH3 ) and [Ru(II) (bda)(PySO3 Na)2 ] (2, PySO3 (-) =pyridine-3-sulfonate), which possess good solubility in water. Dynamic light scattering (DLS), scanning electron microscope (SEM), critical aggregation concentration (CAC) experiments and product analysis demonstrate that they enable to self-assemble in water and form the O-O bond through different routes even though they have the same bda(2-) backbone. This work illustrates for the first time that the O-O bond formation pathway can be regulated by the interaction of ancillary ligands at supramolecular level. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Room temperature femtosecond X-ray diffraction of photosystem II microcrystals

Science.gov (United States)

Kern, Jan; Alonso-Mori, Roberto; Hellmich, Julia; Tran, Rosalie; Hattne, Johan; Laksmono, Hartawan; Glöckner, Carina; Echols, Nathaniel; Sierra, Raymond G.; Sellberg, Jonas; Lassalle-Kaiser, Benedikt; Gildea, Richard J.; Glatzel, Pieter; Grosse-Kunstleve, Ralf W.; Latimer, Matthew J.; McQueen, Trevor A.; DiFiore, Dörte; Fry, Alan R.; Messerschmidt, Marc; Miahnahri, Alan; Schafer, Donald W.; Seibert, M. Marvin; Sokaras, Dimosthenis; Weng, Tsu-Chien; Zwart, Petrus H.; White, William E.; Adams, Paul D.; Bogan, Michael J.; Boutet, Sébastien; Williams, Garth J.; Messinger, Johannes; Sauter, Nicholas K.; Zouni, Athina; Bergmann, Uwe; Yano, Junko; Yachandra, Vittal K.

2012-01-01

Most of the dioxygen on earth is generated by the oxidation of water by photosystem II (PS II) using light from the sun. This light-driven, four-photon reaction is catalyzed by the Mn4CaO5 cluster located at the lumenal side of PS II. Various X-ray studies have been carried out at cryogenic temperatures to understand the intermediate steps involved in the water oxidation mechanism. However, the necessity for collecting data at room temperature, especially for studying the transient steps during the O–O bond formation, requires the development of new methodologies. In this paper we report room temperature X-ray diffraction data of PS II microcrystals obtained using ultrashort (< 50 fs) 9 keV X-ray pulses from a hard X-ray free electron laser, namely the Linac Coherent Light Source. The results presented here demonstrate that the ”probe before destroy” approach using an X-ray free electron laser works even for the highly-sensitive Mn4CaO5 cluster in PS II at room temperature. We show that these data are comparable to those obtained in synchrotron radiation studies as seen by the similarities in the overall structure of the helices, the protein subunits and the location of the various cofactors. This work is, therefore, an important step toward future studies for resolving the structure of the Mn4CaO5 cluster without any damage at room temperature, and of the reaction intermediates of PS II during O–O bond formation. PMID:22665786

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...

Structure of photosystem II and substrate binding at room temperature.

Science.gov (United States)

Young, Iris D; Ibrahim, Mohamed; Chatterjee, Ruchira; Gul, Sheraz; Fuller, Franklin; Koroidov, Sergey; Brewster, Aaron S; Tran, Rosalie; Alonso-Mori, Roberto; Kroll, Thomas; Michels-Clark, Tara; Laksmono, Hartawan; Sierra, Raymond G; Stan, Claudiu A; Hussein, Rana; Zhang, Miao; Douthit, Lacey; Kubin, Markus; de Lichtenberg, Casper; Long Vo, Pham; Nilsson, Håkan; Cheah, Mun Hon; Shevela, Dmitriy; Saracini, Claudio; Bean, Mackenzie A; Seuffert, Ina; Sokaras, Dimosthenis; Weng, Tsu-Chien; Pastor, Ernest; Weninger, Clemens; Fransson, Thomas; Lassalle, Louise; Bräuer, Philipp; Aller, Pierre; Docker, Peter T; Andi, Babak; Orville, Allen M; Glownia, James M; Nelson, Silke; Sikorski, Marcin; Zhu, Diling; Hunter, Mark S; Lane, Thomas J; Aquila, Andy; Koglin, Jason E; Robinson, Joseph; Liang, Mengning; Boutet, Sébastien; Lyubimov, Artem Y; Uervirojnangkoorn, Monarin; Moriarty, Nigel W; Liebschner, Dorothee; Afonine, Pavel V; Waterman, David G; Evans, Gwyndaf; Wernet, Philippe; Dobbek, Holger; Weis, William I; Brunger, Axel T; Zwart, Petrus H; Adams, Paul D; Zouni, Athina; Messinger, Johannes; Bergmann, Uwe; Sauter, Nicholas K; Kern, Jan; Yachandra, Vittal K; Yano, Junko

2016-12-15

Light-induced oxidation of water by photosystem II (PS II) in plants, algae and cyanobacteria has generated most of the dioxygen in the atmosphere. PS II, a membrane-bound multi-subunit pigment protein complex, couples the one-electron photochemistry at the reaction centre with the four-electron redox chemistry of water oxidation at the Mn 4 CaO 5 cluster in the oxygen-evolving complex (OEC). Under illumination, the OEC cycles through five intermediate S-states (S 0 to S 4 ), in which S 1 is the dark-stable state and S 3 is the last semi-stable state before O-O bond formation and O 2 evolution. A detailed understanding of the O-O bond formation mechanism remains a challenge, and will require elucidation of both the structures of the OEC in the different S-states and the binding of the two substrate waters to the catalytic site. Here we report the use of femtosecond pulses from an X-ray free electron laser (XFEL) to obtain damage-free, room temperature structures of dark-adapted (S 1 ), two-flash illuminated (2F; S 3 -enriched), and ammonia-bound two-flash illuminated (2F-NH 3 ; S 3 -enriched) PS II. Although the recent 1.95 Å resolution structure of PS II at cryogenic temperature using an XFEL provided a damage-free view of the S 1 state, measurements at room temperature are required to study the structural landscape of proteins under functional conditions, and also for in situ advancement of the S-states. To investigate the water-binding site(s), ammonia, a water analogue, has been used as a marker, as it binds to the Mn 4 CaO 5 cluster in the S 2 and S 3 states. Since the ammonia-bound OEC is active, the ammonia-binding Mn site is not a substrate water site. This approach, together with a comparison of the native dark and 2F states, is used to discriminate between proposed O-O bond formation mechanisms.

Comparative TEM study of bonded silicon/silicon interfaces fabricated by hydrophilic, hydrophobic and UHV wafer bonding

International Nuclear Information System (INIS)

Reznicek, A.; Scholz, R.; Senz, S.; Goesele, U.

2003-01-01

Wafers of Czochralski-grown silicon were bonded hydrophilically, hydrophobically and in ultrahigh vacuum (UHV) at room temperature. Wafers bonded hydrophilically adhere together by hydrogen bonds, those bonded hydrophobically by van der Waals forces and UHV-bonded ones by covalent bonds. Annealing the pre-bonded hydrophilic and hydrophobic wafer pairs in argon for 2 h at different temperatures increases the initially low bonding energy. UHV-bonded wafer pairs were also annealed to compare the results. Transmission electron microscopy (TEM) investigations show nano-voids at the interface. The void density depends on the initial bonding strength. During annealing the shape, coverage and density of the voids change significantly

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

2012-01-01

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.

Investigation of the bond strength between the photo-sensitive polymer SU-8 and gold

DEFF Research Database (Denmark)

Nordström, Maria; Johansson, Alicia; Sánchez Noguerón, E.

2005-01-01

adhesion promotors between the SU-8 and Au; (ii) the influence of the processing sequence, keeping either Au or SU-8 as the bottom layer; (iii) the importance of the UV exposure dosage of the SU-8. For comparison, also the bond strength between SU-8 and other materials was measured. For SU-8 and Au without...

Towards Rational Design Method for Strengthening of Concrete Structures by External Bonding

Directory of Open Access Journals (Sweden)

Furuuchi H.

2012-01-01

Full Text Available Many infrastructures need to be repaired or strengthened due to various reasons, such as unexpected deterioration and changes in performance requirement. This paper presents the following recent achievements by the authors’ group on design method for flexural strengthening of concrete structures by external bonding; (i fracture characteristics of interface between substrate concrete and cementitious overlay, (ii crack spacing of flexural strengthened beams, which affects debonding strength, (iii strengths of intermediate crack (IC debonding and end peeling, (iv strength of concrete cover separation, and (v effectiveness of strengthening by external bonding. A unified approach for flexural strengthening by steel plate, fiber reinforced polymer lami¬nate and cementitious overlay, for both intermediate crack (IC debonding, including end peeling, and concrete cover separation is pre¬sented with consideration of crack spacing in the streng¬thened members. Appropriate interfacial rough¬¬¬ness to achieve efficient interface bond property is clari¬fied and the concept of effectiveness of strengthen¬ing is proposed for better strengthening design.

Off-normal performance of EBR-II [Experimental Breeder Reactor] driver fuel

International Nuclear Information System (INIS)

Seidel, B.R.; Batte, G.L.; Lahm, C.E.; Fryer, R.M.; Koenig, J.F.; Hofman, G.L.

1986-09-01

The off-normal performance of EBR-II Mark-II driver fuel has been more than satisfactory as demonstrated by robust reliability under repeated transient overpower and undercooled loss-of-flow tests, by benign run-beyond-cladding-breach behavior, and by forgiving response to fabrication defects including lack of bond. Test results have verified that the metallic driver fuel is very tolerant of off-normal events. This behavior has allowed EBR-II to operate in a combined steady-state and transient mode to provide test capability without limitation from the metallic driver fuel

Bis[2-phenyl-1-(phenyliminioisoindoline] di-μ-chlorido-bis[dichloridopalladate(II] benzene disolvate

Directory of Open Access Journals (Sweden)

Stephen R. Foley

2008-07-01

Full Text Available In the title compound, (C20H17N22[Pd2Cl6]·2C6H6, the dichloride-bridged [Pd2Cl6]2− anion lies across an inversion center with each PdII ion in a slightly distorted square-planar environment. In the crystal structure, two cations and an anion are connected via N—H...Cl hydrogen bonds between the NH groups of the iminioisoindoline cations and terminal Cl atoms of a hexachloridodipalladate(II anion. The Pd—Cl distance of the terminal chloride engaged in hydrogen bonding is slightly longer than the Pd—Cl distance of the adjacent terminal chloride which is not involved in hydrogen bonding.

Push-out bond strength of fiber posts to root dentin using glass ionomer and resin modified glass ionomer cements

Directory of Open Access Journals (Sweden)

Jefferson Ricardo PEREIRA

2014-10-01

Full Text Available OBJECTIVE: The purpose of this study was to assess the push-out bond strength of glass fiber posts to root dentin after cementation with glass ionomer (GICs and resinmodified glass ionomer cements (RMGICs. MATERIAL AND METHODS: Fifty human maxillary canines were transversally sectioned at 15 mm from the apex. Canals were prepared with a step back technique until the application of a #55 K-file and filled. Post spaces were prepared and specimens were divided into five groups according to the cement used for post cementation: Luting & Lining Cement; Fuji II LC Improved; RelyX Luting; Ketac Cem; and Ionoseal. After cementation of the glass fiber posts, all roots were stored at 100% humidity until testing. For push-out test, 1-mm thick slices were produced. The push-out test was performed in a universal testing machine at a crosshead speed of 0.5 mm/minute and the values (MPa were analyzed by Kolmogorov-Smirnov and Levene's tests and by two-way ANOVA and Tukey's post hoc test at a significance level of 5%. RESULTS: Fiber posts cemented using Luting & Lining Cement, Fuji II LC Improved, and Ketac Cem presented the highest bond strength to root dentin, followed by RelyX Luting. Ionoseal presented the lowest bond strength values (P>0.05. The post level did not influence the bond strength of fiber posts to root dentin (P=0.148. The major cause of failure was cohesive at the cement for all GICs and RMGICs. CONCLUSIONS: Except for Ionoseal, all cements provided satisfactory bond strength values.

Mechanism of bonding and debonding using surface activated bonding method with Si intermediate layer

Science.gov (United States)

Takeuchi, Kai; Fujino, Masahisa; Matsumoto, Yoshiie; Suga, Tadatomo

2018-04-01

Techniques of handling thin and fragile substrates in a high-temperature process are highly required for the fabrication of semiconductor devices including thin film transistors (TFTs). In our previous study, we proposed applying the surface activated bonding (SAB) method using Si intermediate layers to the bonding and debonding of glass substrates. The SAB method has successfully bonded glass substrates at room temperature, and the substrates have been debonded after heating at 450 °C, in which TFTs are fabricated on thin glass substrates for LC display devices. In this study, we conducted the bonding and debonding of Si and glass in order to understand the mechanism in the proposed process. Si substrates are also successfully bonded to glass substrates at room temperature and debonded after heating at 450 °C using the proposed bonding process. By the composition analysis of bonding interfaces, it is clarified that the absorbed water on the glass forms interfacial voids and cause the decrease in bond strength.

Effect of nanoscale surface roughness on the bonding energy of direct-bonded silicon wafers

Science.gov (United States)

Miki, N.; Spearing, S. M.

2003-11-01

Direct wafer bonding of silicon wafers is a promising technology for manufacturing three-dimensional complex microelectromechanical systems as well as silicon-on-insulator substrates. Previous work has reported that the bond quality declines with increasing surface roughness, however, this relationship has not been quantified. This article explicitly correlates the bond quality, which is quantified by the apparent bonding energy, and the surface morphology via the bearing ratio, which describes the area of surface lying above a given depth. The apparent bonding energy is considered to be proportional to the real area of contact. The effective area of contact is defined as the area sufficiently close to contribute to the attractive force between the two bonding wafers. Experiments were conducted with silicon wafers whose surfaces were roughened by a buffered oxide etch solution (BOE, HF:NH4F=1:7) and/or a potassium hydroxide solution. The surface roughness was measured by atomic force microscopy. The wafers were direct bonded to polished "monitor" wafers following a standard RCA cleaning and the resulting bonding energy was measured by the crack-opening method. The experimental results revealed a clear correlation between the bonding energy and the bearing ratio. A bearing depth of ˜1.4 nm was found to be appropriate for the characterization of direct-bonded silicon at room temperature, which is consistent with the thickness of the water layer at the interface responsible for the hydrogen bonds that link the mating wafers.

Pyroprocessing of oxidized sodium-bonded fast reactor fuel - An experimental study of treatment options for degraded EBR-II fuel

Energy Technology Data Exchange (ETDEWEB)

Hermann, S.D.; Gese, N.J. [Separations Department, Idaho National Laboratory, P.O. Box 1625, Idaho Falls, ID 83415 (United States); Wurth, L.A. [Zinc Air Inc., 5314-A US Hwy 2 West, Columbia Falls, MT 59912 (United States)

2013-07-01

An experimental study was conducted to assess pyrochemical treatment options for degraded EBR-II fuel. As oxidized material, the degraded fuel would need to be converted back to metal to enable electrorefining within an existing electro-metallurgical treatment process. A lithium-based electrolytic reduction process was studied to assess the efficacy of converting oxide materials to metal with a particular focus on the impact of zirconium oxide and sodium oxide on this process. Bench-scale electrolytic reduction experiments were performed in LiCl-Li{sub 2}O at 650 C. degrees with combinations of manganese oxide (used as a surrogate for uranium oxide), zirconium oxide, and sodium oxide. In the absence of zirconium or sodium oxide, the electrolytic reduction of MnO showed nearly complete conversion to metal. The electrolytic reduction of a blend of MnO-ZrO{sub 2} in LiCl - 1 wt% Li{sub 2}O showed substantial reduction of manganese, but only 8.5% of the zirconium was found in the metal phase. The electrolytic reduction of the same blend of MnO-ZrO{sub 2} in LiCl - 1 wt% Li{sub 2}O - 6.2 wt% Na{sub 2}O showed substantial reduction of manganese, but zirconium reduction was even less at 2.4%. This study concluded that ZrO{sub 2} cannot be substantially reduced to metal in an electrolytic reduction system with LiCl - 1 wt% Li{sub 2}O at 650 C. degrees due to the perceived preferential formation of lithium zirconate. This study also identified a possible interference that sodium oxide may have on the same system by introducing a parasitic and cyclic reaction of dissolved sodium metal between oxidation at the anode and reduction at the cathode. When applied to oxidized sodium-bonded EBR-II fuel (e.g., U-10Zr), the prescribed electrolytic reduction system would not be expected to substantially reduce zirconium oxide, and the accumulation of sodium in the electrolyte could interfere with the reduction of uranium oxide, or at least render it less efficient.

Comparison of 2 comprehensive Class II treatment protocols including the bonded Herbst and headgear appliances: a double-blind study of consecutively treated patients at puberty.

Science.gov (United States)

Baccetti, Tiziano; Franchi, Lorenzo; Stahl, Franka

2009-06-01

The aim of this clinical trial was to compare the effects of 2 protocols for single-phase comprehensive treatment of Class II Division 1 malocclusion (bonded Herbst followed by fixed appliances [BH + FA] vs headgear followed by fixed appliances and Class II elastics [HG + FA]) at the pubertal growth spurt. Fifty-six Class II patients were enrolled in the trial and allocated by personal choice to 2 practices, where they underwent 1 of 2 treatment protocols (28 patients were treated consecutively with BH + FA, and 28 patients were treated consecutively with HG + FA). All patients started treatment at puberty (cervical stage [CS] 3 or CS 4) and completed treatment after puberty (CS 5 or CS 6). Lateral cephalograms were taken before therapy and 6 months after the end of comprehensive therapy, with an average interval of 28 months. Longitudinal observations of a matched group of 28 subjects with untreated Class II malocclusions were compared with the 2 treated groups. Analysis of variance (ANOVA) with post-hoc tests was used for statistical comparisons. Discriminant analysis was applied to identify preferential candidates for the BH + FA protocol on the basis of profile changes (advancement of the soft tissues of the chin). The success rate (full occlusal correction of the malocclusion after treatment) was 92.8% in both treatment groups. The BH + FA group showed a significant increase in mandibular protrusion. The increase in effective mandibular length (Co-Gn) was significantly greater in both treatment groups when compared with natural growth changes in the Class II controls. Significantly greater improvement in sagittal maxillomandibular relationships was found in the BH + FA group. Retrusion of maxillary incisors and mesial movement of mandibular molars were significant in the HG + FA group. The BH + FA group showed significantly greater forward movements of soft-tissue B-point and pogonion compared with both the HG + FA and the control groups. Two pretreatment

2D parallel interpenetration of [M2(bpp)4X4] [M, Fe(II)/Co(II); bpp, 4,4'-trimethylenedipyridine; X, SCN-, SeCN- and N3-] complexes: Pseudohalide-dependent conformation of bpp

International Nuclear Information System (INIS)

Manna, Subal Chandra; Jana, Atish Dipankar; Rosair, Georgina M.; Drew, Michael G.B.; Mostafa, Golam; Ray Chaudhuri, Nirmalendu

2008-01-01

Three coordination complexes of Co(II)/Fe(II) with 4,4'-trimethylenedipyridine (bpp) and pseudohalides (SCN - , SeCN - and N 3 - ) have been synthesized. The complexes have been characterized by X-ray single crystal structure determination. They are isomorphous having 2D layers in which two independent wavy nets display parallel interwoven structures. Pseudohalide binds metal centers through N terminal and occupies the trans axial positions of the octahedral metal coordination environment. Pseudohalide remains pendant on both sides of the polymeric layer and help the stacking through hydrogen bonding. The conformation of bpp in the interpenetrated nets is observed to be dependent on the choice of pseudohalide. - Graphical abstract: Complexes of [M 2 (bpp) 4 X 4 ] [M, Fe(II)/Co(II); bpp, 4,4'-trimethylenedipyridine; X, SCN - , SeCN - and N3 - ] have been synthesized. The structural analysis reveals undulated 2D network with (4,4) net topology adopting two different conformations of bpp alternately. Two such networks undergo parallel interpenetration. Pseudohalides are observed to help in stacking the interpenetrated nets through hydrogen bonding

Avaliação da força de tração em braquetes colados pela técnica indireta com diferentes sistemas de adesão Evaluation of tensile strength of brackets bonded by indirect technique

Directory of Open Access Journals (Sweden)

André Tortamano

2007-06-01

Full Text Available OBJETIVO: o objetivo do presente estudo foi avaliar a resistência à tração de braquetes ortodônticos colados pela técnica indireta e pela técnica direta convencional. METODOLOGIA: foram utilizados 50 pré-molares humanos íntegros, recém-extraídos por motivos ortodônticos. Esses dentes foram divididos em 5 grupos, nos quais foram colados braquetes ortodônticos metálicos (Abzil-Brasil com as resinas compostas ortodônticas Concise (3M-Unitek-EUA e Transbond XT (3M-Unitek-EUA - utilizadas em ambas as técnicas, direta e indireta - e Transbond Sondhi (3M-Unitek-EUA - desenvolvida exclusivamente para a técnica indireta. O grupo I (controle I foi objeto de colagem direta com Transbond XT; no grupo II (controle II procedeu-se à colagem direta com Concise o grupo III recebeu colagem indireta com Concise; o grupo IV foi submetido à colagem indireta com Transbond XT e no grupo V foi realizada colagem indireta com Transbond Sondhi. Na técnica direta, o braquete foi colado diretamente sobre o esmalte após condicionamento ácido e aplicação de adesivo. Na técnica indireta, os braquetes foram colados primeiramente sobre modelo de gesso e depois transferidos para o dente, com o auxílio de moldeira individualizada. Os corpos-de-prova foram submetidos a testes de tração (Instron 4400 e os resultados foram objeto de testes estatísticos de análise de variância e de Tukey a 1%. RESULTADOS: os grupos III e V revelaram resultados significantemente menores que os dos dois grupos controles. CONCLUSÃO: a força obtida na colagem indireta com a resina Transbond XT não difere da força obtida na colagem direta com as resinas Concise e Transbond XT.AIM: The purpose of this study was to evaluate the bonding strength of brackets for direct and indirect bonding techniques. METHODS: Were used 50 human premolars recently extracted for orthodontic reasons. These teeth were divided in 5 groups and metalic orthodontic brackets (Abzil-Brazil were bonded

Australia's Bond Home Bias

OpenAIRE

Anil V. Mishra; Umaru B. Conteh

2014-01-01

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

[2-(Piperidin-1-ylethylamine]dithiocyanatozinc(II

Directory of Open Access Journals (Sweden)

Chen-Yi Wang

2010-04-01

Full Text Available In the mononuclear title compound, [Zn(NCS2(C7H16N2], the ZnII atom is four-coordinated by two N atoms of the chelating 2-(piperidin-1-ylethylamine ligand and two N atoms from two thiocyanate ligands in a distorted tetrahedral geometry. In the crystal structure, molecules are linked through intermolecular N—H...S hydrogen bonds, forming chains along the b axis.

Proposal of new bonding technique 'Instantaneous Liquid Phase (ILP) Bonding'

International Nuclear Information System (INIS)

Zhang, Yue-Chang; Nakagawa, Hiroji; Matsuda, Fukuhisa.

1987-01-01

A new bonding technique named ''Instantaneous Liquid Phase (ILP) bonding'' suitable mainly for welding dissimilar materials was proposed by which instantaneous melting of one or two of the faying surfaces is utilized. The processes of ILP bonding are mainly consisted of three stages, namely the first stage forming thin liquid layer by rapid heating, the second stage joining both specimens by thin liquid layer, and the third stage cooling the specimens rapidly to avoid the formation of brittle layer. The welding temperatures of the specimens to be welded in ILP bonding are generally differentiated from each other. ILP bonding was applied for a variety of combinations of dissimilar materials of aluminum, aluminum alloys, titanium, titanium alloy, carbon steel, austenitic stainless steel, copper and tungsten, and for similar materials of stainless steel and nickel-base alloy. There were no microvoids in these welding joints, and the formation of brittle layer at the bonding interface was suppressed. The welded joints of Al + Ti, Cu + carbon steel and Cu + austenitic stainless steel showed the fracture in base metal having lower tensile strength. Further, the welded joints of Al + carbon steel, Al alloy + Ti, Al alloy + carbon steel or + austenitic stainless steel, Ti + carbon steel or + austenitic stainless steel showed better tensile properties in the comparison with diffusion welding. Furthermore, ILP bonding was available for welding same materials susceptible to hot cracking. Because of the existence of liquid layer, the welding pressure required was extremely low, and preparation of faying surface by simple tooling or polishing by no.80 emery paper was enough. The change in specimen length before and after welding was relatively little, only depending on the thickness of liquid layer. The welding time was very short, and thus high welding efficiency was obtained. (author)

Shear Bond Strength of Orthodontic Brackets Bonded to Zirconium Crowns.

Science.gov (United States)

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

2017-06-01

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. ​: A im: 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. 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. 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. 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.

Postirradiation results and evaluation of helium-bonded uranium--plutonium carbide fuel elements irradiated in EBR-II. Interim report

International Nuclear Information System (INIS)

Latimer, T.W.; Barner, J.O.; Kerrisk, J.F.; Green, J.L.

1976-02-01

An evaluation was made of the performance of 74 helium-bonded uranium-plutonium carbide fuel elements that were irradiated in EBR-II at 38-96 kW/m to 2-12 at. percent burnup. Only 38 of these elements have completed postirradiation examination. The higher failure rate found in fuel elements which contained high-density (greater than 95 percent theoretical density) fuel than those which contained low-density (77-91 percent theoretical density) fuel was attributed to the limited ability of the high-density fuel to swell into the void space provided in the fuel element. Increasing cladding thickness and original fuel-cladding gap size were both found to influence the failure rates for elements containing low-density fuel. Lower cladding strain and higher fission-gas release were found in high-burnup fuel elements having smear densities of less than 81 percent. Fission-gas release was usually less than 5 percent for high-density fuel, but increased with burnup to a maximum of 37 percent in low-density fuel. Maximum carburization in elements attaining 5-10 at. percent burnup and clad in Types 304 or 316 stainless steel and Incoloy 800 ranged from 36-80 μm and 38-52 μm, respectively. Strontium and barium were the fission products most frequently found in contact with the cladding but no penetration of the cladding by uranium, plutonium, or fission products was observed

Crystal structure of bis(N,N,N′,N′-tetramethylguanidinium tetrachloridocuprate(II

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Mamadou Ndiaye

2016-07-01

Full Text Available In the structure of the title salt, (C5H14N32[CuCl4], the CuII atom in the anion lies on a twofold rotation axis. The tetrachloridocuprate(II anion adopts a flattened tetrahedral coordination environment and interacts electrostatically with the tetramethylguanidinium cation. The crystal packing is additionally consolidated through N—H...Cl and C—H...Cl hydrogen bonds, resulting in a three-dimensional network structure.

Integration of European Bond Markets

DEFF Research Database (Denmark)

Christiansen, Charlotte

2014-01-01

I investigate the time variation in the integration of EU government bond markets. The integration is measured by the explanatory power of European factor portfolios for the individual bond markets for each year. The integration of the government bond markets is stronger for EMU than non-EMU memb......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...

Tunable differentiation of tertiary C-H bonds in intramolecular transition metal-catalyzed nitrene transfer reactions.

Science.gov (United States)

Corbin, Joshua R; Schomaker, Jennifer M

2017-04-13

Metal-catalyzed nitrene transfer reactions are an appealing and efficient strategy for accessing tetrasubstituted amines through the direct amination of tertiary C-H bonds. Traditional catalysts for these reactions rely on substrate control to achieve site-selectivity in the C-H amination event; thus, tunability is challenging when competing C-H bonds have similar steric or electronic features. One consequence of this fact is that the impact of catalyst identity on the selectivity in the competitive amination of tertiary C-H bonds has not been well-explored, despite the potential for progress towards predictable and catalyst-controlled C-N bond formation. In this communication, we report investigations into tunable and site-selective nitrene transfers between tertiary C(sp 3 )-H bonds using a combination of transition metal catalysts, including complexes based on Ag, Mn, Rh and Ru. Particularly striking was the ability to reverse the selectivity of nitrene transfer by a simple change in the identity of the N-donor ligand supporting the Ag(i) complex. The combination of our Ag(i) catalysts with known Rh 2 (ii) complexes expands the scope of successful catalyst-controlled intramolecular nitrene transfer and represents a promising springboard for the future development of intermolecular C-H N-group transfer methods.

Design, synthesis, characterization and antibacterial and antifungal activity of a new 2-{(E-[(4-aminophenylimino]-methyl}-4,6-dichlorophenol and its complexes with Co(II, Ni(II, Cu(II and Zn(II: An experimental and DFT study

Directory of Open Access Journals (Sweden)

Bakirdere Emine Gulhan

2016-01-01

Full Text Available In this study, the complexes of Co (II, Ni (II, Cu (II and Zn (II with 2-(E-(4-aminophenyliminomethyl-4,6-dichlorophenol were prepared and characterized by physical, spectral and analytical data. The metal: ligand stoichiometric ratio is 1:2 in all the complexes. The results suggested that the Schiff bases are coordinated to the metal ions through the phenolic oxygens and azomethine nitrogen to give mononuclear complexes. Their structures were elucidated on the basis of elemental analysis, IR, 1H and 13C NMR spectra, UV-VIS, magnetic susceptibility measurements and thermogravimetric analyses. Both the antibacterial and antifungal activities and MIC values of compounds were reported. Among the tested compounds, the most effective compound providing a MIC value of 64 μg/mL is Zn(L2 against C. tropicalis and B. subtilis. The theoretically optimized geometries of complexes have tetrahedral structures. The computed stretching frequencies of C=N, C-O and N-H bonds were found to be in good agreement with experimental data. All calculated frequencies fall within about 5% of the experimental frequency regions.

Structural zinc(II thiolate complexes relevant to the modeling of Ada repair protein: Application toward alkylation reactions

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Mohamed M. Ibrahim

2014-11-01

Full Text Available The TtZn(II-bound perchlorate complex [TtZn–OClO3] 1 (Ttxyly = hydrotris[N-xylyl-thioimidazolyl]borate was used for the synthesis of zinc(II-bound ethanthiothiol complex [TtZn–SCH2CH3] 2 and its hydrogen-bond containing analog Tt–ZnSCH2CH2–NH(COOC(CH33 3. These thiolate complexes were examined as structural models for the active sites of Ada repair protein toward methylation reactions. The Zn[S3O] coordination sphere in complex 1 includes three thione donors from the ligand Ttixyl and one oxygen donor from the perchlorate coligand in ideally tetrahedral arrangement around the zinc center. The average Zn(1–S(thione bond length is 2.344 Å, and the Zn(1–O(1 bond length is 1.917 Å.

Fusion-bonded fluidic interconnects

International Nuclear Information System (INIS)

Fazal, I; Elwenspoek, M C

2008-01-01

A new approach to realize fluidic interconnects based on the fusion bonding of glass tubes with silicon is presented. Fusion bond strength analyses have been carried out. Experiments with plain silicon wafers and coated with silicon oxide and silicon nitride are performed. The obtained results are discussed in terms of the homogeneity and strength of fusion bond. High pressure testing shows that the bond strength is large enough for most applications of fluidic interconnects. The bond strength for 525 µm thick silicon, with glass tubes having an outer diameter of 6 mm and with a wall thickness of 2 mm, is more than 60 bars after annealing at a temperature of 800 °C

Adhesive bonding of super-elastic titanium-nickel alloy castings with a phosphate metal conditioner and an acrylic adhesive.

Science.gov (United States)

Matsumura, H; Tanoue, N; Yanagida, H; Atsuta, M; Koike, M; Yoneyama, T

2003-06-01

The purpose of the current study was to evaluate the bonding characteristics of super-elastic titanium-nickel (Ti-Ni) alloy castings. Disk specimens were cast from a Ti-Ni alloy (Ti-50.85Ni mol%) using an arc centrifugal casting machine. High-purity titanium and nickel specimens were also prepared as experimental references. The specimens were air-abraded with alumina, and bonded with an adhesive resin (Super-Bond C & B). A metal conditioner containing a phosphate monomer (Cesead II Opaque Primer) was also used for priming the specimens. Post-thermocycling average bond strengths (MPa) of the primed groups were 41.5 for Ti-Ni, 30.4 for Ti and 19.5 for Ni, whereas those of the unprimed groups were 21.6 for Ti, 19.3 for Ti-Ni and 9.3 for Ni. Application of the phosphate conditioner elevated the bond strengths of all alloy/metals (P elastic Ti-Ni alloy castings can be achieved with a combination of a phosphate metal conditioner and a tri-n-butylborane-initiated adhesive resin.

Interfacial Chemistry of Moisture-Aged Class II Composite Restorations

Science.gov (United States)

Spencer, Paulette; Wang, Yong; Bohaty, Brenda

2007-01-01

Under in vivo conditions, the adhesive/dentin bond at the gingival margin of class II composite restorations can be the first defense against substances that may penetrate and ultimately undermine the composite restoration. Deterioration of this bond during aqueous aging is an area of intense investigation, but to date, the majority of our techniques have provided only an indirect assessment of the degrading components. The purpose of this study was to analyze the in situ molecular structure of adhesive/dentin interfaces in class II composite restorations, following aging in aqueous solutions. Class II preparations were cut from 12 unerupted human third molars, with a water-cooled, high-speed, dental handpiece. The prepared teeth were randomly selected for restoration with single bond (SB) and Z100 (3M). Teeth were restored, as per the manufacturer’s directions, under environmental conditions that simulated humidity and temperature characteristics of the oral cavity. Restored teeth were kept in sterile Delbecco’s phosphate saline for 48 h or 90 days. The samples were sectioned occlusogingivally and micro-Raman spectra were acquired at ~1.5 μm spatial resolution across the composite/adhesive/dentin interfaces at the gingival margins. Samples were wet throughout spectral acquisition. The relative intensity of bands associated with the adhesive in the interfacial region decreased dramatically after aqueous storage. This decrease in concert with the similar depth of dentin demineralization provides direct spectroscopic evidence of leaching of adhesive monomer from the interface during the 90 days of storage. SB adhesive infiltrated 4 –5 μm of 12-μm demineralized dentin at the gingival margin. After 90 days of aqueous storage, SB adhesive infiltration was reduced to ~2 μm, leaving ~10 μm of demineralized dentin collagen exposed at the gingival margin. The unprotected collagen at the gingival margin of the aged class II composite restorations was disorganized

Gold nanoparticles physicochemically bonded onto tungsten disulfide nanosheet edges exhibit augmented plasmon damping

Science.gov (United States)

Forcherio, Gregory T.; Dunklin, Jeremy R.; Backes, Claudia; Vaynzof, Yana; Benamara, Mourad; Roper, D. Keith

2017-07-01

Augmented plasmonic damping of dipole-resonant gold (Au) nanoparticles (NP) physicochemically bonded onto edges of tungsten disulfide (WS2) nanosheets, ostensibly due to hot electron injection, is quantified using electron energy loss spectroscopy (EELS). EELS allows single-particle spatial resolution. A measured 0.23 eV bandwidth expansion of the localized surface plasmon resonance upon covalent bonding of 20 nm AuNP to WS2 edges was deemed significant by Welch's t-test. Approximately 0.19 eV of the measured 0.23 eV expansion went beyond conventional radiative and nonradiative damping mechanisms according to discrete dipole models, ostensibly indicating emergence of hot electron transport from AuNP into the WS2. A quantum efficiency of up to 11±5% spanning a 7 fs transfer process across the optimized AuNP-TMD ohmic junction is conservatively calculated. Putative hot electron transport for AuNP physicochemically bonded to TMD edges exceeded that for AuNP physically deposited onto the TMD basal plane. This arose from contributions due to (i) direct physicochemical bond between AuNP and WS2; (ii) AuNP deposition at TMD edge sites; and (iii) lower intrinsic Schottky barrier. This improves understanding of photo-induced doping of TMD by metal NP which could benefit emerging catalytic and optoelectronic applications.

Cement bond evaluation method in horizontal wells using segmented bond tool

Science.gov (United States)

Song, Ruolong; He, Li

2018-06-01

Most of the existing cement evaluation technologies suffer from tool eccentralization due to gravity in highly deviated wells and horizontal wells. This paper proposes a correction method to lessen the effects of tool eccentralization on evaluation results of cement bond using segmented bond tool, which has an omnidirectional sonic transmitter and eight segmented receivers evenly arranged around the tool 2 ft from the transmitter. Using 3-D finite difference parallel numerical simulation method, we investigate the logging responses of centred and eccentred segmented bond tool in a variety of bond conditions. From the numerical results, we find that the tool eccentricity and channel azimuth can be estimated from measured sector amplitude. The average of the sector amplitude when the tool is eccentred can be corrected to the one when the tool is centred. Then the corrected amplitude will be used to calculate the channel size. The proposed method is applied to both synthetic and field data. For synthetic data, it turns out that this method can estimate the tool eccentricity with small error and the bond map is improved after correction. For field data, the tool eccentricity has a good agreement with the measured well deviation angle. Though this method still suffers from the low accuracy of calculating channel azimuth, the credibility of corrected bond map is improved especially in horizontal wells. It gives us a choice to evaluate the bond condition for horizontal wells using existing logging tool. The numerical results in this paper can provide aids for understanding measurements of segmented tool in both vertical and horizontal wells.

Composite Bonding to Stainless Steel Crowns Using a New Universal Bonding and Single-Bottle Systems

Directory of Open Access Journals (Sweden)

Mohammad Ali Hattan

2013-01-01

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.

Interstellar hydrogen bonding

Science.gov (United States)

Etim, Emmanuel E.; Gorai, Prasanta; Das, Ankan; Chakrabarti, Sandip K.; Arunan, Elangannan

2018-06-01

This paper reports the first extensive study of the existence and effects of interstellar hydrogen bonding. The reactions that occur on the surface of the interstellar dust grains are the dominant processes by which interstellar molecules are formed. Water molecules constitute about 70% of the interstellar ice. These water molecules serve as the platform for hydrogen bonding. High level quantum chemical simulations for the hydrogen bond interaction between 20 interstellar molecules (known and possible) and water are carried out using different ab-intio methods. It is evident that if the formation of these species is mainly governed by the ice phase reactions, there is a direct correlation between the binding energies of these complexes and the gas phase abundances of these interstellar molecules. Interstellar hydrogen bonding may cause lower gas abundance of the complex organic molecules (COMs) at the low temperature. From these results, ketenes whose less stable isomers that are more strongly bonded to the surface of the interstellar dust grains have been observed are proposed as suitable candidates for astronomical observations.

Effect of collagen fibrils removal on shear bond strength of total etch and self etch adhesive systems

Directory of Open Access Journals (Sweden)

Pishevar L.

2009-12-01

Full Text Available "nBackground and Aim: Sodium hypochlorite can remove the organic phase of the demineralized dentin and it produces direct resin bonding with hydroxyapatite crystals. Therefore, the hydrolytic degradation of collagen fibrils which might affect the bonding durability is removed. The aim of this study was to evaluate the effect of collagen fibrils removal by 10% NaOCl on dentin shear bond strength of two total etch and self etch adhesive systems."nMaterials and Methods: Sixty extracted human premolar teeth were used in this study. Buccal surface of teeth were grounded until dentin was exposed. Then teeth were divided into four groups. According to dentin surface treatment, experimental groups were as follows: Group I: Single Bond (3M according to manufacture instruction, Group II: 10% NaOCl+Single bond (3M, Group III: Clearfil SE Bond (Kuraray according to manufacture instruction, and Group IV: Clearfil SE Bond primer. After that, the specimens were immersed in 50% acetone solution for removing extra monomer. Then the specimens were rinsed and dried. 10% NaOCl was applied and finally adhesive was used. Then composite was bonded to the treated surfaces using a 4 2 mm cylindrical plastic mold. Specimens were thermocycled for 500 cycles (5-55ºC. A shear load was employed by a universal testing machine with a cross head speed of 1mm/min. The data were analyzed for statistical significance with One-way ANOVA, Two-way ANOVA and Tukey HSD post-hoc tests."nResults: The mean shear bond strengths of groups were as follows: Single Bond=16.8±4.2, Clearfil SE Bond=23.7±4.07, Single Bond+NaOCl=10.5±4.34, Clearfil SE Bond+NaOCl=23.3±3.65 MPa. Statistical analysis revealed that using 10% NaOCl significantly decreased the shear bond strength in Single Bond group (P=0.00, but caused no significant difference in the shear bond strength in Clearfil SE Bond group (P=0.99."nConclusion: Based on the results of this study, NaOCl treatment did not improve the bond

Optimising hydrogen bonding in solid wood

DEFF Research Database (Denmark)

Engelund, Emil Tang

2009-01-01

The chemical bonds of wood are both covalent bonds within the wood polymers and hydrogen bonds within and between the polymers. Both types of bonds are responsible for the coherence, strength and stiffness of the material. The hydrogen bonds are more easily modified by changes in load, moisture...... and temperature distorting the internal bonding state. A problem arises when studying hydrogen bonding in wood since matched wood specimens of the same species will have very different internal bonding states. Thus, possible changes in the bonding state due to some applied treatment such as conditioning...... maintaining 100 % moisture content of the wood. The hypothesis was that this would enable a fast stress relaxation as a result of reorganization of bonds, since moisture plasticizes the material and temperature promotes faster kinetics. Hereby, all past bond distortions caused by various moisture, temperature...

catena-Poly[bis-(sulfamethoxazolium) [[trichloridocadmate(II)]-μ-chlorido] monohydrate].

Science.gov (United States)

Subashini, Annamalai; Muthiah, Packianathan Thomas; Bocelli, Gabriele; Cantoni, Andrea

2007-12-21

In the title compound, {(C(10)H(12)N(3)O(3)S)(2)[CdCl(4)]·H(2)O}(n), the Cd(II) atom is five-coordinate with a distorted trigonal-bipyramidal geometry formed by chloride ions. The Cd atom and two of the Cl atoms lie on a mirror plane. The cation is protonated on the amino group N atom; it is not coordinated to cadmium, but is hydrogen bonded to the chlorido ligands. Each water mol-ecule bridges two chlorido ligands, generating ring motifs along the -Cd-Cl-Cd- chains. The isoxazole unit and the amide groups are linked through a pair of N-H⋯N hydrogen bonds. The crystal structure is stabilized by N-H⋯O, O-H⋯Cl, C-H⋯N, N-H⋯Cl and C-H⋯O hydrogen bonds.

catena-Poly[bis(sulfamethoxazolium [[trichloridocadmate(II]-μ-chlorido] monohydrate

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Annamalai Subashini

2008-01-01

Full Text Available In the title compound, {(C10H12N3O3S2[CdCl4]·H2O}n, the CdII atom is five-coordinate with a distorted trigonal–bipyramidal geometry formed by chloride ions. The Cd atom and two of the Cl atoms lie on a mirror plane. The cation is protonated on the amino group N atom; it is not coordinated to cadmium, but is hydrogen bonded to the chlorido ligands. Each water molecule bridges two chlorido ligands, generating ring motifs along the –Cd—Cl—Cd– chains. The isoxazole unit and the amide groups are linked through a pair of N—H...N hydrogen bonds. The crystal structure is stabilized by N—H...O, O—H...Cl, C—H...N, N—H...Cl and C—H...O hydrogen bonds.

Microstructure and properties of hot roll bonding layer of dissimilar metals. 2. Bonding interface microstructure of Zr/stainless steel by hot roll bonding and its controlling

International Nuclear Information System (INIS)

Yasuyama, Masanori; Ogawa, Kazuhiro; Taka, Takao; Nakasuji, Kazuyuki; Nakao, Yoshikuni; Nishimoto, Kazutoshi.

1996-01-01

The hot roll bonding of zirconium and stainless steel inserted with tantalium was investigated using the newly developed rolling mill. The effect of hot rolling temperatures of zirconium/stainless steel joints on bonding interface structure was evaluated. Intermetallic compound layer containing cracks was observed at the bonding interface between stainless steel and tantalium when the rolling temperature was above 1373K. The hardness of the bonding layer of zirconium and tantalium bonded above 1273K was higher than tantalium or zirconium base metal in spite of absence of intermetallic compound. The growth of reaction layer at the stainless steel and tantalium interface and at the tantalium and zirconium interface was conforming a parabolic low when that was isothermally heated after hot roll bonding, and the growth rate was almost same as that of static diffusion bonding without using hot roll bonding process. It is estimated that the strain caused by hot roll bonding gives no effect on the growth of reaction layer. It was confirmed that the dissimilar joint of zirconium and stainless steel with insert of tantalium having the sound bonding interface were obtained at the suitable bonding temperature of 1173K by the usage of the newly developed hot roll bonding process. (author)

An Ab Initio MP2 Study of HCN-HX Hydrogen Bonded Complexes

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Araújo Regiane C.M.U.

1998-01-01

Full Text Available An ab initio MP2/6-311++G** study has been performed to obtain geometries, binding energies and vibrational properties of HCN-HX H-bonded complexes with X = F, Cl, NC, CN and CCH. These MP2/6-311++G** results have revealed that: (i the calculated H-bond lengths are in very good agreement with the experimental ones; (ii the H-bond strength is associated with the intermolecular charge transfer and follows the order: HCN-HNC ~ HCN-HF > HCN-HCl ~ HCN-HCN > HCN-HCCH; (iii BSSE correction introduces an average reduction of 2.4 kJ/mol on the MP2/6-311++G** binding energies, i.e. 11% of the uncorrected binding energy; (iv the calculated zero-point energies reduce the stability of these complexes and show a good agreement with the available experimental values; (v the H-X stretching frequency is shifted downward upon H-bond formation. This displacement is associated with the H-bond length; (vi The more pronounced effect on the infrared intensities occurs with the H-X stretching intensity. It is much enhanced after complexation due to the charge-flux term; (vii the calculated intermolecular stretching frequencies are in very good agreement with the experimental ones; and, finally, (viii the results obtained for the HCN-HX complexes follow the same profile as those found for the acetylene-HX series but, in the latter case, the effects on the properties of the free molecules due to complexation are less pronounced than those in HCN-HX.

First-Principles Study of the Polar TiC/Ti Interface

Institute of Scientific and Technical Information of China (English)

Limin LIU; Shaoqing WANG; Hengqiang YE

2003-01-01

The interface structure, work of adhesion, and bonding character of the polar TiC/Ti interface have been examined by the first-principles density functional plane-wave pseudopotential calculations. Both Ti- and C-terminated interfaces including six different interface structures were calculated, which present quite different features. For the Ti-terminated interface, the interfacial Ti-Ti bond has a strong metallic and weak covalent character; while for the C-terminated interface, the interfacial bond is a strong polar covalent interaction between the Ti-3d and C-2p orbital.The work of adhesion of C-terminated interface is nearly 9 J/m2 stronger than that of the Ti-terminated. It is found that each termination has relatively large work of adhesion, which is consistent with other polar interfaces.

Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites.

Science.gov (United States)

Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst

2012-08-01

The antifungal drug 5-fluorocytosine (4-amino-5-fluoro-1,2-dihydropyrimidin-2-one) was cocrystallized with five complementary compounds in order to better understand its drug-receptor interaction. The first two compounds, 2-aminopyrimidine (2-amino-1,3-diazine) and N-acetylcreatinine (N-acetyl-2-amino-1-methyl-5H-imidazol-4-one), exhibit donor-acceptor sites for R(2)(2)(8) heterodimer formation with 5-fluorocytosine. Such a heterodimer is observed in the cocrystal with 2-aminopyrimidine (I); in contrast, 5-fluorocytosine and N-acetylcreatinine [which forms homodimers in its crystal structure (II)] are connected only by a single hydrogen bond in (III). The other three compounds 6-aminouracil (6-amino-2,4-pyrimidinediol), 6-aminoisocytosine (2,6-diamino-3H-pyrimidin-4-one) and acyclovir [acycloguanosine or 2-amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one] possess donor-donor-acceptor sites; therefore, they can interact with 5-fluorocytosine to form a heterodimer linked by three hydrogen bonds. In the cocrystals with 6-aminoisocytosine (Va)-(Vd), as well as in the cocrystal with the antiviral drug acyclovir (VII), the desired heterodimers are observed. However, they are not formed in the cocrystal with 6-aminouracil (IV), where the components are connected by two hydrogen bonds. In addition, a solvent-free structure of acyclovir (VI) was obtained. A comparison of the calculated energies released during dimer formation helped to rationalize the preference for hydrogen-bonding interactions in the various cocrystal structures.

BONDING ALUMINUM METALS

Science.gov (United States)

Noland, R.A.; Walker, D.E.

1961-06-13

A process is given for bonding aluminum to aluminum. Silicon powder is applied to at least one of the two surfaces of the two elements to be bonded, the two elements are assembled and rubbed against each other at room temperature whereby any oxide film is ruptured by the silicon crystals in the interface; thereafter heat and pressure are applied whereby an aluminum-silicon alloy is formed, squeezed out from the interface together with any oxide film, and the elements are bonded.

Quasirelativistic pseudopotential study of species isoelectronic to uranyl and the equatorial coordination of uranyl

International Nuclear Information System (INIS)

Pyykkoe, P.; Li, J.; Runeberg, N.

1994-01-01

The calculated trends of geometries and vibrational frequencies of several uranyl isoelectronic species, like the known NUN and CUO, and the unknown CUN - , NUO + , and NUF 2+ , are reported. The NUN and CUO results support the matrix spectroscopic assignments. The simplest example of equatorial coordination to uranyl is the C 2d species UO 3 . Its calculated vibrational frequencies also support matrix spectroscopic ones. We earlier suggested that the large range of uranyl bond lengths in UO 6 6- -type systems could be interpreted in terms of a open-quotes frozen, soft e g vibrational modeclose quotes. Further studies on UF 6 , U(OH) 6 , [(OUO)(F eq ) n ] (n-2) -, [(OUO)(NO 3 ) 3 ] - , and [(OUO)(CO 3 ) 3 ] 4- show only small variation of R ax as function of R eq . Thus, the all-oxide case is a special one, where all ligands are capable of single and multiple bonding. 44 refs., 10 figs., 7 tabs

Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of Co(II)- picolinate complex

Energy Technology Data Exchange (ETDEWEB)

Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr; Avcı, Davut; Atalay, Yusuf

2015-11-15

A cobalt(II) complex of picolinate was synthesized, and its structure was fully characterized by the applying of X-ray diffraction method as well as FT-IR, FT-Raman and UV–vis spectroscopies. In order to both support the experimental results and convert study to more advanced level, density functional theory calculations were performed by using B3LYP level. Single crystal X-ray structural analysis shows that cobalt(II) ion was located to the center of distorted octahedral geometry. The C=O, C=C and C=N stretching vibrations were found as highly active and strong peaks, inducing the molecular charge transfer within Co(II) complex. The small energy gap between frontier molecular orbital energies was another indicator of molecular charge transfer interactions within Co(II) complex. The nonlinear optical properties of Co(II) complex were investigated at DFT/B3LYP level, and the hypepolarizability parameter was found to be decreased due to the presence of inversion symmetry. The natural bond orbital (NBO) analysis was performed to investigate molecular stability, hyperconjugative interactions, intramolecular charge transfer (ICT) and bond strength for Co(II) complex. Finally, molecular electrostatic potential (MEP) and spin density distributions for Co(II) complex were evaluated. - Highlights: • Co(II) complex of picolinate was prepared. • Its FT-IR, FT-Raman and UV–vis spectra were measured. • DFT calculations were performed to support experimental results. • Small HOMO-LUMO energy gap is an indicator of molecular charge transfer. • Spin density localized on Co(II) as well as O and N atoms.

Bis(4-aminopyridinium hexaaquanickel(II bis(sulfate

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Thameur Sahbani

2014-01-01

Full Text Available In the title compound, (C5H7N22[Ni(H2O6](SO42, the NiII cation is located on an inversion centre and is coordinated by six aqua ligands in a slightly distorted octahedral coordination environment. The [Ni(H2O6]2+ ions are connected through an extensive network of O—H...O hydrogen bonds to sulfate anions, leading to the formation of layers parallel to (001. The 4-aminopyridinium cations are located between these layers and are connected to the anionic framework by N—H...O hydrogen bonds. Weak π–π interactions between the pyridine rings, with a centroid–centroid distance of 3.754 (9 Å, provide additional stability to the crystal packing.

Comparison of shear bond strength of stainless steel brackets bonded with three light- cured adhesives

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Zahra Minaei Basharik

2015-09-01

Full Text Available Introduction: The bonding process of the brackets to enamel has been a critical issue in orthodontic research. The purpose of this study was to evaluate the shear bond strength of 3 light-cured adhesives (transbond XT, Z250, light bond. Materials &Methods: In this study sixty extracted human premolars were collected and randomly divided into 3 test groups. All teeth were etched by 37% phosphoric acid. In first group brackets were bonded by Transbond XT adhesive, in group two brackets were bonded by Light bond adhesive and in third group were bonded by filtek Z250 composite. All of them were cured with Ortholux xt for 40 seconds.24 hours after thermocycling, Shear Bond Strength (SBS values of these brackets were recorded using a Universal Testing Machine. Adhesive Remnant Index (ARI scores were determined after the failure of the brackets, using Stereo Microscope the data were analyzed using ANOVA and Chi-square tests. Results: Mean shear bond strength of Transbond XT, light bond and Z250 were 28.9±2.25 MPa, 25.06±1.98 MPa and 26.8±2.57 MPa, respectively. No significant difference was observed in the SBS among the groups and a clinically acceptable SBS was found for the three adhesives. ARI scores were not significantly different between the various groups (P>0.05. Conclusion: This study showed that the Z250 can be used as light bond and transbond xt to bond orthodontic brackets and ARI and SBS scores were not significantly different.

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

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Jlali H

1999-12-01

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

OR TEP-II: a FORTRAN Thermal-Ellipsoid Plot Program for crystal structure illustrations

International Nuclear Information System (INIS)

Johnson, C.K.

1976-03-01

A computer program is described for drawing crystal structure illustrations using a mechanical plotter. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids on the atomic sites. The program can produce stereoscopic pairs of illustrations which aid in the visualization of complex packing arrangements of atoms and thermal motion patterns. Interatomic distances, bond angles, and principal axes of thermal motion are also calculated to aid the structural study. The most recent version of the program, OR TEP-II, has a hidden-line-elimination feature to omit those portions of atoms or bonds behind other atoms or bonds

OR TEP-II: a FORTRAN Thermal-Ellipsoid Plot Program for crystal structure illustrations

Energy Technology Data Exchange (ETDEWEB)

Johnson, C.K.

1976-03-01

A computer program is described for drawing crystal structure illustrations using a mechanical plotter. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids on the atomic sites. The program can produce stereoscopic pairs of illustrations which aid in the visualization of complex packing arrangements of atoms and thermal motion patterns. Interatomic distances, bond angles, and principal axes of thermal motion are also calculated to aid the structural study. The most recent version of the program, OR TEP-II, has a hidden-line-elimination feature to omit those portions of atoms or bonds behind other atoms or bonds.

Unique Bond Breaking in Crystalline Phase Change Materials and the Quest for Metavalent Bonding.

Science.gov (United States)

Zhu, Min; Cojocaru-Mirédin, Oana; Mio, Antonio M; Keutgen, Jens; Küpers, Michael; Yu, Yuan; Cho, Ju-Young; Dronskowski, Richard; Wuttig, Matthias

2018-05-01

Laser-assisted field evaporation is studied in a large number of compounds, including amorphous and crystalline phase change materials employing atom probe tomography. This study reveals significant differences in field evaporation between amorphous and crystalline phase change materials. High probabilities for multiple events with more than a single ion detected per laser pulse are only found for crystalline phase change materials. The specifics of this unusual field evaporation are unlike any other mechanism shown previously to lead to high probabilities of multiple events. On the contrary, amorphous phase change materials as well as other covalently bonded compounds and metals possess much lower probabilities for multiple events. Hence, laser-assisted field evaporation in amorphous and crystalline phase change materials reveals striking differences in bond rupture. This is indicative for pronounced differences in bonding. These findings imply that the bonding mechanism in crystalline phase change materials differs substantially from conventional bonding mechanisms such as metallic, ionic, and covalent bonding. Instead, the data reported here confirm a recently developed conjecture, namely that metavalent bonding is a novel bonding mechanism besides those mentioned previously. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Conceptual design study of Cu bonded steam generator

International Nuclear Information System (INIS)

Chikazawa, Yoshitaka; Konomura, Mamoru

2004-05-01

In phase II of feasibility study of commercialized fast reactor cycle systems of JNC, we make a concept of a sodium cooled reactor without secondary sodium circuits. And a sodium cooled reactor with Cu bonded steam generators is one of promising concept. As the result of FY 2001 study, the construction cost of reactor cooling system with rectangular tube Cu bonded steam generators is 0.71 to 1.23 times as much as that of an ordinary sodium cooled reactor with secondary sodium circuits. In the FY 2003 study, plastic and creep analysis to evaluate life distortion are carried out and inelastic strains and creep fatigue damage are checked for full code compliance. The NNC's crack growth experiments show that there are few possibility to penetrate a crack from the steam tube side to the sodium tube side at the operating temperature. But penetration is observed in a four point bend test at the room temperature, because the notch opens widely in the bend test. In the FY 2004 study, a gas pressurized crack growth experiment is planed to confirm that there is no crack penetration in the condition of operating steam generators. (author)

C-N bond cleavage of anilines by a (salen)ruthenium(VI) nitrido complex.

Science.gov (United States)

Man, Wai-Lun; Xie, Jianhui; Pan, Yi; Lam, William W Y; Kwong, Hoi-Ki; Ip, Kwok-Wa; Yiu, Shek-Man; Lau, Kai-Chung; Lau, Tai-Chu

2013-04-17

We report experimental and computational studies of the facile oxidative C-N bond cleavage of anilines by a (salen)ruthenium(VI) nitrido complex. We provide evidence that the initial step involves nucleophilic attack of aniline at the nitrido ligand of the ruthenium complex, which is followed by proton and electron transfer to afford a (salen)ruthenium(II) diazonium intermediate. This intermediate then undergoes unimolecular decomposition to generate benzene and N2.

Tris(propane-1,2-diamine-κ2N,N′nickel(II tetracyanidonickelate(II

Directory of Open Access Journals (Sweden)

Juraj Černák

2008-02-01

Full Text Available The title compound, [Ni(C3H10N23][Ni(CN4], is built up of [Ni(pn3]2+ cations (pn is 1,2-diaminopropane and [Ni(CN4]2− anions. Both NiII atoms in the cation and the anion lie on a mirror plane. The respective ions interact through Coulombic forces and through a complex network of hydrogen bonds. Extended disorder associated with the cation has been resolved. The occupancies of the respective disordered positions are 0.4:0.4:0.2.

2-Aminopyridinium (2-aminopyridinetrichloridonickelate(II

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T. Balasubramanian

2008-04-01

Full Text Available In the title compound, (C5H7N2[NiCl3(C5H6N2], the NiII atom is four-coordinated by three chloride anions and one N atom of a 2-aminopyridine ligand, forming a distorted tetrahedral coordination. In the crystal structure, cations and complex anions are linked into chains along the a, b and c axes by N—H...Cl hydrogen bonds, leading to the formation of a three-dimensional framework.

Preparation and characterization of uranium-iron triple-bonded UFe(CO){sub 3}{sup -} and OUFe(CO){sub 3}{sup -} complexes

Energy Technology Data Exchange (ETDEWEB)

Chi, Chaoxian; Meng, Luyan; Luo, Mingbiao [School of Chemistry, Biological and Materials Sciences, State Key Laboratory Breeding Base of Nuclear Resources and Environment, East China University of Technology, Nanchang (China); Wang, Jia-Qi; Li, Wan-Lu; Li, Jun [Department of Chemistry and Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education, Tsinghua University, Beijing (China); Qu, Hui; Zhou, Mingfei [Department of Chemistry, Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Fudan University, Shanghai (China)

2017-06-06

We report the preparation of UFe(CO){sub 3}{sup -} and OUFe(CO){sub 3}{sup -} complexes using a laser-vaporization supersonic ion source in the gas phase. These compounds were mass-selected and characterized by infrared photodissociation spectroscopy and state-of-the-art quantum chemical studies. There are unprecedented triple bonds between U 6d/5f and Fe 3d orbitals, featuring one covalent σ bond and two Fe-to-U dative π bonds in both complexes. The uranium and iron elements are found to exist in unique formal U(I or III) and Fe(-II) oxidation states, respectively. These findings suggest that there may exist a whole family of stable df-d multiple-bonded f-element-transition-metal compounds that have not been fully recognized to date. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Phenylacetylene and H bond

Indian Academy of Sciences (India)

... all resembling H bonds. Non-linear H bonds due to secondary interactions. C-H stretching frequency shows blue shift. Heavy atom distances are longer than the sum of van der Waals radii. Formed a task group through IUPAC to come up with a modern definition of H bond. 15 international experts including Desiraju.

Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes.

Science.gov (United States)

Wang, Weizhou; Hobza, Pavel

2008-05-01

The origin of the X-Hal bond-length change in the halogen bond of the X-Hal...Y type has been investigated at the MP2(full)/6-311++G(d,p) level of theory using a natural bond orbital analysis, atoms in molecules procedure, and electrostatic potential fitting methods. Our results have clearly shown that various theories explaining the nature of the hydrogen bond cannot be applied to explain the origin of the X-Hal bond-length change in the halogen bond. We provide a new explanation for this change. The elongation of the X-Hal bond length is caused by the electron-density transfer to the X-Hal sigma* antibonding orbital. For the blue-shifting halogen bond, the electron-density transfer to the X-Hal sigma* antibonding orbital is only of minor importance; it is the electrostatic attractive interaction that causes the X-Hal bond contraction.

Poly[triaqua(μ-butane-1,2,3,4-tetracarboxylatodicadmium(II

Directory of Open Access Journals (Sweden)

Yong-Sheng Yan