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Sample records for pseudopotentials ii bonding

  1. Chemical Bonds II

    Science.gov (United States)

    Sanderson, R. T.

    1972-01-01

    The continuation of a paper discussing chemical bonding from a bond energy viewpoint, with a number of examples of single and multiple bonds. (Part I appeared in volume 1 number 3, pages 16-23, February 1972.) (AL)

  2. Mixed ultrasoft/norm-conserved pseudopotential scheme

    DEFF Research Database (Denmark)

    Stokbro, Kurt

    1996-01-01

    A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the norm conservation is released for only one or a few angular channels, is presented. Within this scheme some difficulties of the truly ultrasoft pseudopotentials are overcome without sacrificing the pseudopotential softness. (i......) Ghost states are easily avoided without including semicore shells. (ii) The ultrasoft pseudo-charge-augmentation functions can be made softer. (iii) The number of nonlocal operators is reduced. The scheme will be most useful for transition metals, and the feasibility and accuracy of the scheme...

  3. Development of Electron-positron Screened Pseudopotential ...

    African Journals Online (AJOL)

    ... a trend in the variation of the screened pseudopotential for metals in the same group in the periodic table and also that the higher the positron annihilation rate in a metal the higher the screened pseudopotential experienced before annihilation. Nigeria Journal of Pure and Applied Physics VOLUME 1, AUGUST 2000, pp.

  4. Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files

    Directory of Open Access Journals (Sweden)

    Pablo Rivero

    2015-06-01

    Full Text Available We present in this article a pseudopotential (PP database for DFT calculations in the context of the SIESTA code [1–3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program are provided for 20 chemical elements for LDA and GGA exchange-correlation potentials. Our data represents a validated database of PPs for SIESTA DFT calculations. Extensive transferability tests guarantee the usefulness of these PPs.

  5. Tan's distributions and Fermi-Huang pseudopotential in momentum space

    DEFF Research Database (Denmark)

    Valiente, Manuel

    2012-01-01

    The long-standing question of finding the momentum representation for the s-wave zero-range interaction in three spatial dimensions is here solved. This is done by expressing a certain distribution, introduced in a formal way in [ S. Tan Ann. Phys. (NY) 323 2952 (2008)], explicitly. The resulting...... form of the Fourier-transformed pseudopotential remains very simple. Operator forms for the so-called Tan's selectors, which, together with Fermi-Huang pseudopotential, largely simplify the derivation of Tan's universal relations for the Fermi gas, are here derived and are also very simple. A momentum...... cutoff version of the pseudopotential is also provided, and with this no apparent contradiction to the notion of integrals in Tan's methods is left. The equivalence, even at the intermediate-step level, between the pseudopotential approach and momentum-space renormalization of the bare Dirac delta...

  6. Correlation of Thermodynamic Properties with Structure , Bonding & Physical of Groups II-VI Compounds

    OpenAIRE

    Nasar, A; Shamsuddin, M

    2000-01-01

    Thermodynamic properties of groups II-VI compounds have been  discussed in the light of their structure, bonding, ionicity, energy gap, bond length, molecular weight, etc. An attempt has also been made to correlate various thermodynamic and physical properties of the compounds. The interrelationship between thermodynamic and physical properties have been discussed, wherever possible, with realistic justification.

  7. Influence of second sphere hydrogen bonding interaction on a manganese(II)-aquo complex.

    Science.gov (United States)

    El Ghachtouli, Sanae; Guillot, Régis; Dorlet, Pierre; Anxolabéhère-Mallart, Elodie; Aukauloo, Ally

    2012-02-14

    We have developed a pentadentate N(4)O ligand scaffold with a benzimidazole group placed in a rigid fashion to develop hydrogen bonding interaction with the ligand in the sixth position. The mononuclear Mn(II) complex with a water molecule was isolated and characterized. We discuss the role of the outer sphere ligand in stabilising a Mn(II)-aquo complex.

  8. Band structure of W and Mo by empirical pseudopotential method

    Science.gov (United States)

    Sridhar, C. G.; Whiting, E. E.

    1977-01-01

    The empirical pseudopotential method (EPM) is used to calculate the band structure of tungsten and molybdenum. Agreement between the calculated reflectivity, density of states, density of states at the Fermi surface and location of the Fermi surface from this study and experimental measurements and previous calculations is good. Also the charge distribution shows the proper topological distribution of charge for a bcc crystal.

  9. Empirical pseudo-potential studies on electronic structure of ...

    Indian Academy of Sciences (India)

    Wintec

    and the lowest unoccupied molecular orbital (LUMO) as a function of shape and size of the quantum dots. Our studies explain the ... Keywords. Quantum dots; empirical pseudo-potential; electronic structure; HOMO–LUMO gap. 1. Introduction ...... both the finite and infinite well EMA breaks down and introduces significant ...

  10. Bulk modulus of metals according to structureless pseudopotential ...

    African Journals Online (AJOL)

    structureless pseudopotential model was fully developed. The developed method was used to calculate the bulk modulus and kinetic energy contribution to the bulk modulus of 46 elemental metals. The results obtained were compared with experimental values and their variation with electron density parameter was studied ...

  11. Empirical pseudo-potential studies on electronic structure of ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 31; Issue 3. Empirical pseudo-potential studies on electronic structure of semiconducting quantum dots. Anjali Kshirsagar Neelesh ... Theoretical investigations of electronic structure of quantum dots is of current interest in nanophase materials. Empirical theories such ...

  12. Self-consistent calculations in spherical metal clusters with uniformly averaged realistic pseudopotentials

    Energy Technology Data Exchange (ETDEWEB)

    Alasia, F. [Dipartimento di Fisica, Universita di Milano, via Celoria 16, I-20133 Milano (Italy); Serra, L. [Departament de Fisica, Universitat de les Illes Balears, E-07071 Palma de Mallorca (Spain); Broglia, R.A. [Dipartimento di Fisica, Universita di Milano, Via Celoria 16, I-20133 Milano (Italy)]|[Istituto Nazionale di Fisica Nucleare, Sezione di Milano, via Celoria 16, I-20133 Milano (Italy)]|[The Niels Bohr Institute, University of Copenhagen, 2100 Copenhagen (Denmark); Van Giai, N. [Division de Physique Theorique, Institut de Physique Nucleaire, F-91406 Orsay Cedex (France); Lipparini, E. [Dipartimento di Fisica, Universita degli Studi di Trento, Trento, I-38050 Povo Trento (Italy)]|[Gruppo Collegato, Istituto Nationale di Fisica Nucleare, Trento I-38050 Povo Trento (Italy); Roman, H.E. [Institut fur Theoretische Physik, Universitaet Giessen, Heinrich-Buff-Ring 16, 35392 Giessen (Germany)

    1995-09-15

    Using realistic nonlocal pseudopotentials to describe ion-valence electron interaction, we perform self-consistent calculations of ground and excited states of spherical alkali-metal clusters within the local-density approximation. The ion pseudopotential is uniformly averaged in the cluster sphere within the proposed pseudopotential jellium model. It is found that in small clusters, pseudopotentials lead to predictions that strongly improve those of the jellium model and are very close to the results found previously with pseudo-Hamiltonians.

  13. Self-consistent calculations in spherical metal clusters with uniformly averaged realistic pseudopotentials

    Science.gov (United States)

    Alasia, F.; Serra, Ll.; Broglia, R. A.; van Giai, Nguyen; Lipparini, E.; Roman, H. E.

    1995-09-01

    Using realistic nonlocal pseudopotentials to describe ion-valence electron interaction, we perform self-consistent calculations of ground and excited states of spherical alkali-metal clusters within the local-density approximation. The ion pseudopotential is uniformly averaged in the cluster sphere within the proposed pseudopotential jellium model. It is found that in small clusters, pseudopotentials lead to predictions that strongly improve those of the jellium model and are very close to the results found previously with pseudo-Hamiltonians.

  14. Chemistry, structure, and bonding in diruthenium(II) tetracarboxylates

    Energy Technology Data Exchange (ETDEWEB)

    Cotton, F.A.; Zhong, Bianxiao (Texas A and M Univ., College Station (USA)); Miskowski, V.M. (California Institute of Technology, Pasadena (USA))

    1989-08-02

    Ru{sub 2}(O{sub 2}CCH{sub 3}){sub 4}Cl reacts with L-mandelic acid (Hmand) to convert 50% of the ruthenium to Ru{sub 2}(mand){sub 4}(H{sub 2}O){sub 2} (2) and 50% to the accompanying disproportionation product, (Ru{sub 3}O(mand){sub 6}(H{sub 2}O){sub 3}){sup +}. The Ru{sub 2}(II,II) mandelate has been isolated and structurally characterized as Ru{sub 2}(mand){sub 4} {times} 2H{sub 2}O, which crystallizes in space group P2{sub 1} with the following unit cell parameters: a = 7.610 (2) {angstrom}, b = 32.181 (7) {angstrom}, {beta} = 90.28 (2) {degree}, V = 3,328 (3) {angstrom}{sup 3}, Z = 4. Two independent but essentially identical molecules having mandelate ions of the correct absolute chirality were found. The Ru-Ru distances are 2.266 (1) and 2.256 (1) {angstrom}; the water molecules are axially coordinated with a mean Ru-O distance of 2.35 {angstrom}. This is the first time a Ru{sub 2}(II,II) compound has been obtained directly, on a preparative scale from a Ru{sub 2}(II,III) compound.

  15. First principles pseudopotential calculations on aluminum and aluminum alloys

    Energy Technology Data Exchange (ETDEWEB)

    Davenport, J.W.; Chetty, N.; Marr, R.B.; Narasimhan, S.; Pasciak, J.E.; Peierls, R.F.; Weinert, M.

    1993-12-31

    Recent advances in computational techniques have led to the possibility of performing first principles calculations of the energetics of alloy formation on systems involving several hundred atoms. This includes impurity concentrations in the 1% range as well as realistic models of disordered materials (including liquids), vacancies, and grain boundaries. The new techniques involve the use of soft, fully nonlocal pseudopotentials, iterative diagonalization, and parallel computing algorithms. This approach has been pioneered by Car and Parrinello. Here the authors give a review of recent results using parallel and serial algorithms on metallic systems including liquid aluminum and liquid sodium, and also new results on vacancies in aluminum and on aluminum-magnesium alloys.

  16. Axial Mn-CCN Bonds of Cyano Manganese(II) Porphyrin Complexes: Flexible and Weak?

    Science.gov (United States)

    He, Mingrui; Li, Xiangjun; Liu, Yanhong; Li, Jianfeng

    2016-06-20

    Three five-coordinate high-spin (cyano)manganese(II) complexes, utilized tetraphenylporphyrin (TPP), tetratolylporphyrin (TTP), and tetramesitylporphyrin (TMP) as ligands, are prepared and studied by single-crystal X-ray, FT-IR, UV-vis, and EPR spectroscopies. The crystal structure studies revealed noteworthy structural features including unexpectedly wide tilting angles of the axial Mn-CCN bonds, which is contrasted to the isoelectronic Fe(III)-CCN bonds. Solid-state EPR measurements (90 K) and simulations are applied to obtain the ZFS parameters (D, E, and E/D (λ)), which are compared to Mn(II) porphyrin analogues of hemes to understand the ligand field of the cyanide. The solution EPR studies gave new insights into the chemical equilibrium of four- and five-coordinate species, which has been monitored by UV-vis spectroscopy.

  17. Selective Palladium(II)-Catalyzed Carbonylation of Methylene β-C-H Bonds in Aliphatic Amines.

    Science.gov (United States)

    Cabrera-Pardo, Jaime R; Trowbridge, Aaron; Nappi, Manuel; Ozaki, Kyohei; Gaunt, Matthew J

    2017-09-18

    Palladium(II)-catalyzed C-H carbonylation reactions of methylene C-H bonds in secondary aliphatic amines lead to the formation of trans-disubstituted β-lactams in excellent yields and selectivities. The generality of the C-H carbonylation process is aided by the action of xantphos-based ligands and is important in securing good yields for the β-lactam products. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Structural and spectroscopic characterization of iron(II), cobalt(II), and nickel(II) ortho-dihalophenolate complexes: insights into metal-halogen secondary bonding.

    Science.gov (United States)

    Machonkin, Timothy E; Boshart, Monica D; Schofield, Jeremy A; Rodriguez, Meghan M; Grubel, Katarzyna; Rokhsana, Dalia; Brennessel, William W; Holland, Patrick L

    2014-09-15

    Metal complexes incorporating the tris(3,5-diphenylpyrazolyl)borate ligand (Tp(Ph2)) and ortho-dihalophenolates were synthesized and characterized in order to explore metal-halogen secondary bonding in biorelevant model complexes. The complexes Tp(Ph2)ML were synthesized and structurally characterized, where M was Fe(II), Co(II), or Ni(II) and L was either 2,6-dichloro- or 2,6-dibromophenolate. All six complexes exhibited metal-halogen secondary bonds in the solid state, with distances ranging from 2.56 Å for the Tp(Ph2)Ni(2,6-dichlorophenolate) complex to 2.88 Å for the Tp(Ph2)Fe(2,6-dibromophenolate) complex. Variable temperature NMR spectra of the Tp(Ph2)Co(2,6-dichlorophenolate) and Tp(Ph2)Ni(2,6-dichlorophenolate) complexes showed that rotation of the phenolate, which requires loss of the secondary bond, has an activation barrier of ~30 and ~37 kJ/mol, respectively. Density functional theory calculations support the presence of a barrier for disruption of the metal-halogen interaction during rotation of the phenolate. On the other hand, calculations using the spectroscopically calibrated angular overlap method suggest essentially no contribution of the halogen to the ligand-field splitting. Overall, these results provide the first quantitative measure of the strength of a metal-halogen secondary bond and demonstrate that it is a weak noncovalent interaction comparable in strength to a hydrogen bond. These results provide insight into the origin of the specificity of the enzyme 2,6-dichlorohydroquinone 1,2-dioxygenase (PcpA), which is specific for ortho-dihalohydroquinone substrates and phenol inhibitors.

  19. Extraction and PerconcentrationLead (II Using Octadecyl Bonded Silica Cartridge and Determination by FAAS

    Directory of Open Access Journals (Sweden)

    Moghimi A. Shaabanzadeh M.

    2012-01-01

    Full Text Available A simple method has been developed for the preconcentration of Lead (II based on the adsorption of its 1-(2-Pyridyl Azo2-Naphtol (PAN complex on aOctadecyl bonded silica cartridges. The influence of acidity, eluting agents, stability of the column, sample volume and interfering ions has been investigated in detail. The adsorbed complex could be eluted using environmentally benign HNO34M and the concentration of Lead (II was determined flame atomic absorption spectrometry. A detection limit of 50 µgL−1 could be achieved and the developed procedure was successfully applied for the determination of Lead (II in tap water and waste water samples. 

  20. 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.

  1. MODEL PSEUDOPOTENTIAL OF THE ELECTRON - NEGATIVE ION INTERACTION

    Directory of Open Access Journals (Sweden)

    Yu.Rudavskii

    2003-01-01

    Full Text Available Generalization of the Anderson model to describe the states of electronegative impurities in liquid-metal alloys is the main aim of the present paper. The effects of the random inner field on the charge impurity states is accounted for selfconsistently. Qualitative and quantitative estimation of hamiltonian parameters has been carried out. The limits of the proposed model applicability to a description of real systems are considered. Especially, the case of the oxygen impurity in liquid sodium is studied. The modelling of the proper electron-ionic interaction potential is the main goal of the paper. The parameters of the proposed pseudopotential are analyzed in detail. The comparison with other model potentials have been carried out. Resistivity of liquid sodium containing the oxygen impurities is calculated with utilizing the form-factor of the proposed model potential. Dependence of the resistivity on impurity concentration and on the charge states is received.

  2. Selective Palladium(II)-Catalyzed Carbonylation of Methylene β-C-H Bonds in Aliphatic Amines.

    OpenAIRE

    Cabrera-Pardo, Jaime R; Trowbridge, Aaron; Nappi, Manuel; Ozaki, Kyohei; Gaunt, Matthew James

    2017-01-01

    Pd(II)-catalyzed C–H carbonylation of methylene C–H bonds in secondary aliphatic amines leads to the formation trans-disubstituted β-lactams in excellent yields and selectivities. The generality of the C–H carbonylation process is aided by the action of xantphos-based ligands and is important in securing good yields of the β-lactam products. EPSRC (EP/100548X/1), ERC (ERC-STG-259711), Royal Society (Wolfson Award), Marie Curie Foundation and Herchel Smith Foundation.

  3. 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.

  4. 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.

  5. Microleakage of Class II Combined Amalgam-Composite Restorations Using Different Composites and Bonding Agents

    Directory of Open Access Journals (Sweden)

    F. Sharafeddin

    2008-09-01

    Full Text Available Objective: The purpose of the present study was to assess the microleakage of composite restorations with and without a cervical amalgam base and to compare the results of dif-ferent composites and bonding agents.Materials and Methods: One hundred and twenty mesio-occlusal (MO and disto-occlusal (DO Class II cavities were prepared on sixty extracted permanent premolar teeth. The teeth were randomly divided into four groups of 30 and restored as follows:In group A, the mesio-occlusal cavity (MO, Scotchbond multi purpose plus + Z250 and in the disto-occlusal (DO cavity, Prompt-L-Pop + Z250 were applied. As for group B, in the MO and DO cavities, Clearfil SE Bond + Clearfil APX, and varnish + amalgam (In box + Clearfil SE Bond + Clearfil APX were used respectivelywhile in group C; the teeth were restored with amalgam and varnish mesio-occlusally and with amalgam only disto-occlusally. As for group D, varnish + amalgam (in box + Scotchbond multi purpose plus + Z250 were applied mesio-occlusally and Varnish + Amalgam (in box + Prompt–L–Pop + Z250 disto-occlusally.Marginal leakage was assessed by the degree of dye penetration into various sections of the restored teeth. Chi-square and Fisher's exact tests were used for data analysis.Results: Microleakage in gingival margin was more than that in occlusal margin (P<0.05 and microleakage of combined amalgam-composite restorations was significantly lower than that of conventional composite and amalgam restorations.Conclusion: Marginal microleakage decreased by using amalgam at the base of the box in Class II composite restorations.

  6. A diffusion Monte Carlo study of sign problems from non-local pseudopotentials

    Science.gov (United States)

    Tubman, Norm; Morales-Silva, Miguel; Dubois, Jonathan; Hood, Randolph

    2012-02-01

    Difficulties can arise in simulating various Hamiltonian operators efficiently in diffusion Monte Carlo (DMC) such as those associated with non-local pseudopotentials which require the introduction of an approximate form. The locality approximation and T-moves are two widely used techniques in fixed-node diffusion Monte Carlo (FN-DMC) that provide a tractable approach for treating non-local pseudopotentials, however their use introduces an uncontrolled approximation. Exact treatment of the non-local pseudopotentials in FN-DMC introduces a sign problem with the associated Green's function matrix elements which take on both positive and negative values. Here we present an analysis of the nature of the sign problem that non-local operators introduce into the Green's function. We then consider the feasibility of running DMC simulations in which the non-local pseudopotentials are treated exactly and demonstrate the algorithm on a few molecular systems.

  7. Hybridization vs. Bond Stretching Isomerism in Ru(II Cyclometalated Complexes of 2-Phenylpyridine

    Directory of Open Access Journals (Sweden)

    Roberto Salcedo

    2011-12-01

    Full Text Available The phenomenon of formation of two isomers, yellow and orange, of the cyclometalated Ru(II complex, [Ru(o-C6H4-py(MeCN4]+, was investigated by EELS spectroscopy and theoretical calculations. Both forms show very similar structures and spectroscopic properties, but slight differences in X-ray data and absorption between them were noted. No double minimum on the potential energy surface was found and thus these two forms cannot be considered as bond stretching isomers. However, the DFT study revealed the change in the hybridization of the carbon in trans-position of one of acetonitrile ligands. This effect can be responsible for the difference in colour. The results of the theoretical modelling coincide well with the experimental EELS data.

  8. Mode II fracture energy in the adhesive bonding of dissimilar substrates: carbon fibre composite to aluminium joints

    OpenAIRE

    Alia, Cristina; Arenas, Jose Manuel; Suárez Bermejo, Juan Carlos; Narbon Prieto, Julian Jose; Ocaña Lopez, Rosa Concepcion

    2013-01-01

    The end-notched flexure (ENF) test calculates the value of mode II fracture energy in adhesive bonding between the substrates of same nature. Traditional methods of calculating fracture energy in the ENF test are not suitable in cases where the thickness of the adhesive is non-negligible compared with adherent thicknesses. To address this issue, a specific methodology for calculating mode II fracture energy has been proposed in this paper. To illustrate the applicability of the...

  9. Adhesive bonding to dentin with iron (II) perchlorate primers and a tri-n-butylborane-initiated luting agent.

    Science.gov (United States)

    Taira, Y; Matsumura, H; Yoshida, K; Tanaka, T; Atsuta, M

    1998-09-01

    This study was conducted to measure the tensile bond strength of a resin to dentin when the dentin was primed with iron (II) perchlorate modified aqueous 2-hydroxyethyl methacrylate (HEMA) or an iron (II) perchlorate modified commercial self-etching primer (ED primer, Kuraray Co.). Bovine dentin surfaces were ground flat and each specimen underwent one of the following two treatments: (1) priming with 2.0 x 10(-6) to 5.0 x 10(-4) mol/g iron (II) perchlorate in aqueous HEMA solutions after etching with 10 wt% phosphoric acid; (2) priming with self-etching primers containing 4.0 x 10(-7) to 2.0 x 10(-4) mol/g iron (II) perchlorate. Each specimen was then bonded to a stainless-steel rod with a luting agent (MMA-TBB resin) consisting of methyl methacrylate (MMA), poly(methyl methacrylate) (PMMA), and tri-n-butylborane (TBB) initiator. Tensile strengths of the bonded tooth specimens were then determined after 1 day immersion in water. Results were analyzed using ANOVA and Duncan's new multiple range test (p MMA-TBB resin, are potentially applicable for seating resin-bonded restorations.

  10. Structure and bonding in three-coordinate N-heterocyclic carbene adducts of iron(II) bis(trimethylsilyl)amide.

    Science.gov (United States)

    Layfield, Richard A; McDouall, Joseph J W; Scheer, Manfred; Schwarzmaier, Christoph; Tuna, Floriana

    2011-10-14

    The molecular structures, chemical bonding and magnetochemistry of the three-coordinate iron(II) NHC complexes [(NHC)Fe{N(SiMe(3))(2)}(2)] (NHC = IPr, 2; NHC = IMes, 3) are reported. This journal is © The Royal Society of Chemistry 2011

  11. 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.

  12. Carbon-carbon bond activation of 2,2,6,6-tetramethyl-piperidine-1-oxyl by a Rh-II metalloradical: A combined experimental and theoretical study

    NARCIS (Netherlands)

    Chan, K.S.; Li, X.Z.; Dzik, W.I.; de Bruin, B.

    2008-01-01

    Competitive major carbon-carbon bond activation (CCA) and minor carbon-hydrogen bond activation (CHA) channels are identified in the reaction between rhodium(II) meso-tetramesitylporphyrin [Rh-II(tmp)] (1) and 2,2,6,6-tetramethyl-piperidine-1-oxyl (TEMPO) (2). The CCA and CHA pathways lead to

  13. Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited

    Science.gov (United States)

    Casula, Michele; Moroni, Saverio; Sorella, Sandro; Filippi, Claudia

    2010-04-01

    We propose improved versions of the standard diffusion Monte Carlo (DMC) and the lattice regularized diffusion Monte Carlo (LRDMC) algorithms. For the DMC method, we refine a scheme recently devised to treat nonlocal pseudopotential in a variational way. We show that such scheme—when applied to large enough systems—maintains its effectiveness only at correspondingly small enough time-steps, and we present two simple upgrades of the method which guarantee the variational property in a size-consistent manner. For the LRDMC method, which is size-consistent and variational by construction, we enhance the computational efficiency by introducing: (i) an improved definition of the effective lattice Hamiltonian which remains size-consistent and entails a small lattice-space error with a known leading term and (ii) a new randomization method for the positions of the lattice knots which requires a single lattice-space.

  14. Demixion in simple liquid metals alloys comparative investigation of non local and local pseudopotentials: example of LiNa

    Energy Technology Data Exchange (ETDEWEB)

    Takhloukh, A; Grosdidier, B; Hellal, S [Laboratoire de Physique des Milieux Denses, Universite de Metz, Institut de Physique -electronique et de chimie 1 BdArago, 57078 Metz cedex 3 (France); Regnaut, C [Laboratoire de Physique des Liquides et des Milieux Complexes, Universite de Paris 12, Faculte des Sciences et Technologie, 61 Av. du General de Gaulle, 94 010 Creteil cedex (France)], E-mail: regnaut@univ-parisl2.fr

    2008-02-15

    Using perturbation theory and classical molecular dynamics simulations, we study the static structure and demixing behaviour of the liquid LiNa alloy from the pseudopotential approach and different classes of models. We find that the norm conserving pseudopotential does not lead to demixing while various local models, with few adjustable parameters correctly predict the structure and spinodal unstability in the alloy. Transferability of the pseudopotential to the alloy is improved if the parameters are fitted to some bulk or structural properties of the pure metal. We find that demixion can be predicted when the structure factors of the pure liquid Li and Na are reasonably reproduced from such pseudopotentials.

  15. 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.)

  16. 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)

  17. 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...... simulations showed that, although the fewer water molecules in rhodopsin were relatively movable, the hydrogen bond network of the beta2-adrenergic receptor was fully loaded with water molecules that were surprisingly immobilized between the two rotamer switches, both apparently being in their closed...... conformation. Manipulations of the rotamer state of TyrVII:20 and TrpVI:13 demonstrated that these residues served as gates for the water molecules at the intracellular and extracellular ends of the hydrogen bond network, respectively. TrpVI:13 at the bottom of the main ligand-binding pocket was shown...

  18. Complex band structure under plane-wave nonlocal pseudopotential Hamiltonian of metallic wires and electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Chao

    2009-07-17

    We present a practical approach to calculate the complex band structure of an electrode for quantum transport calculations. This method is designed for plane wave based Hamiltonian with nonlocal pseudopotentials and the auxiliary periodic boundary condition transport calculation approach. Currently there is no direct method to calculate all the evanescent states for a given energy for systems with nonlocal pseudopotentials. On the other hand, in the auxiliary periodic boundary condition transport calculation, there is no need for all the evanescent states at a given energy. The current method fills this niche. The method has been used to study copper and gold nanowires and bulk electrodes.

  19. Validity of bond strength tests: A critical review-Part II

    Science.gov (United States)

    Sirisha, Kantheti; Rambabu, Tankonda; Ravishankar, Yalavarthi; Ravikumar, Pabbati

    2014-01-01

    Background: Macro-bond strength tests resulted in cohesive failures and overestimation of bond strengths. To reduce the flaws, micro-bond strength tests were introduced. They are the most commonly used bond-strength tests. Objective: Thus the objective of this review is to critically review the reliability of micro-bond strength tests used to evaluate resin-tooth interface. Data Collection: Relevant articles published between January 1994 and July 2013 were collected from Pubmed database, Google scholar and hand searched journals of Conservative Dentistry, Endodontics and Dental materials. Data Synthesis: Variables that influence the test outcome are categorized into substrate related factors, factors related to specimen properties, specimen preparation and test methodology. Impact of these variables on the test outcome is critically analyzed. Conclusion: Micro-bond tests are more reliable than macro-bond tests. However, no standard format exists for reporting the bond strength tests which could lead to misinterpretation of the data and bonding abilities of adhesives. PMID:25298640

  20. Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine

    Science.gov (United States)

    Oliveira, Micael J. T.; Nogueira, Fernando

    2008-04-01

    We present a computer package designed to generate and test norm-conserving pseudo-potentials within Density Functional Theory. The generated pseudo-potentials can be either non-relativistic, scalar relativistic or fully relativistic and can explicitly include semi-core states. A wide range of exchange-correlation functionals is included. Program summaryProgram title: Atomic Pseudo-potentials Engine (APE) Catalogue identifier: AEAC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 88 287 No. of bytes in distributed program, including test data, etc.: 649 959 Distribution format: tar.gz Programming language: Fortran 90, C Computer: any computer architecture, running any flavor of UNIX Operating system: GNU/Linux RAM: APE also has a very sophisticated and user-friendly input system. Running time: The example given in this paper (Si) takes 10 s to run on a Pentium IV machine clocked at 2 GHz.

  1. Comparative study of the shear bond strength of various veneering materials on grade II commercially pure titanium.

    Science.gov (United States)

    Lee, Eun-Young; Jun, Sul-Gi; Wright, Robert F; Park, Eun-Jin

    2015-02-01

    To compare the shear bond strength of various veneering materials to grade II commercially pure titanium (CP-Ti). Thirty specimens of CP-Ti disc with 9 mm diameter and 10 mm height were divided into three experimental groups. Each group was bonded to heat-polymerized acrylic resin (Lucitone 199), porcelain (Triceram), and indirect composite (Sinfony) with 7 mm diameter and 2 mm height. For the control group (n=10), Lucitone 199 were applied on type IV gold alloy castings. All samples were thermocycled for 5000 cycles in 5-55℃ water. The maximum shear bond strength (MPa) was measured with a Universal Testing Machine. After the shear bond strength test, the failure mode was assessed with an optic microscope and a scanning electron microscope. Statistical analysis was carried out with a Kruskal-Wallis Test and Mann-Whitney Test. The mean shear bond strength and standard deviations for experimental groups were as follows: Ti-Lucitone 199 (12.11 ± 4.44 MPa); Ti-Triceram (11.09 ± 1.66 MPa); Ti-Sinfony (4.32 ± 0.64 MPa). All of these experimental groups showed lower shear bond strength than the control group (16.14 ± 1.89 MPa). However, there was no statistically significant difference between the Ti-Lucitone 199 group and the control group, and the Ti-Lucitone 199 group and the Ti-Triceram group. Most of the failure patterns in all experimental groups were adhesive failures. The shear bond strength of veneering materials such as heat-polymerized acrylic resin, porcelain, and indirect composite to CP-Ti was compatible to that of heatpolymerized acrylic resin to cast gold alloy.

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

    NARCIS (Netherlands)

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

    2009-01-01

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

  3. 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.

  4. Impact of eigenvalues on the pseudopotential calculation of superconducting parameters of metals Ga, Cd and In

    Science.gov (United States)

    Yadav, Jayprakash; Rafique, S. M.; Kumari, Shanti

    2009-10-01

    In the present paper some superconducting (SC) state parameters of metals Ga, Cd and In have been studied through Harrison's First Principle [HFP] pseudopotential technique using McMillan's formalism. The impact of choosing two different sets of core energy eigenvalues viz. Herman-Skillman and Clementi (or Experimental) has been studied.

  5. Achieving tunable surface tension in the pseudopotential lattice Boltzmann modeling of multiphase flows.

    Science.gov (United States)

    Li, Qing; Luo, K H

    2013-11-01

    In this paper, we aim to address an important issue about the pseudopotential lattice Boltzmann (LB) model, which has attracted much attention as a mesoscopic model for simulating interfacial dynamics of complex fluids, but suffers from the problem that the surface tension cannot be tuned independently of the density ratio. In the literature, a multirange potential was devised to adjust the surface tension [Sbragaglia et al., Phys. Rev. E 75, 026702 (2007)]. However, it was recently found that the density ratio of the system will be changed when the multirange potential is employed to adjust the surface tension. An alternative approach is therefore proposed in the present work. The basic strategy is to add a source term to the LB equation so as to tune the surface tension of the pseudopotential LB model. The proposed approach can guarantee that the adjustment of the surface tension does not affect the mechanical stability condition of the pseudopotential LB model, and thus provides a separate control of the surface tension and the density ratio. Meanwhile, it still retains the mesoscopic feature and the computational simplicity of the pseudopotential LB model. Numerical simulations are carried out for stationary droplets, capillary waves, and droplet splashing on a thin liquid film. The numerical results demonstrate that the proposed approach is capable of achieving a tunable surface tension over a very wide range and can keep the density ratio unchanged when adjusting the surface tension.

  6. Pseudopotential description of rare earths in oxides: The case of Er2Si2O7

    DEFF Research Database (Denmark)

    Lægsgaard, Jesper; Stokbro, Kurt

    2001-01-01

    The applicability of ultrasoft pseudopotentials to the problem of rare-earth incorporation in silicates is investigated using the compound Er2Si2O7 as a test case. It is found that density-functional theory within the generalized gradient approximation provides a good description of the structural...

  7. Conserved Water-mediated Hydrogen Bond Network between TM-I, -II, -VI, and -VII in 7TM Receptor Activation*

    Science.gov (United States)

    Nygaard, Rie; Valentin-Hansen, Louise; Mokrosinski, Jacek; Frimurer, Thomas M.; Schwartz, Thue W.

    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 simulations showed that, although the fewer water molecules in rhodopsin were relatively movable, the hydrogen bond network of the β2-adrenergic receptor was fully loaded with water molecules that were surprisingly immobilized between the two rotamer switches, both apparently being in their closed conformation. Manipulations of the rotamer state of TyrVII:20 and TrpVI:13 demonstrated that these residues served as gates for the water molecules at the intracellular and extracellular ends of the hydrogen bond network, respectively. TrpVI:13 at the bottom of the main ligand-binding pocket was shown to apparently function as a catching trap for water molecules. Mutational analysis of the β2-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 allosteric interface between the transmembrane segments being of crucial importance for receptor signaling and that part of the function of the rotamer micro-switches, TyrVII:20 and TrpVI:13, is to gate or trap the water molecules. PMID:20395291

  8. Atomic bonding effects in annular dark field scanning transmission electron microscopy. II. Experiments

    Energy Technology Data Exchange (ETDEWEB)

    Odlyzko, Michael L.; Held, Jacob T.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    2016-07-15

    Quantitatively calibrated annular dark field scanning transmission electron microscopy (ADF-STEM) imaging experiments were compared to frozen phonon multislice simulations adapted to include chemical bonding effects. Having carefully matched simulation parameters to experimental conditions, a depth-dependent bonding effect was observed for high-angle ADF-STEM imaging of aluminum nitride. This result is explained by computational predictions, systematically examined in the preceding portion of this study, showing the propagation of the converged STEM beam to be highly sensitive to net interatomic charge transfer. Thus, although uncertainties in experimental conditions and simulation accuracy remain, the computationally predicted experimental bonding effect withstands the experimental testing reported here.

  9. 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......-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...... with activation in solutions of divalent cations and shift dramatically upward to hyperactivated states with cell signaling. Taking advantage of very rare events, we used repeated measurements of bond lifetimes under steady ramps of force to achieve a direct assay for the off-rates of ICAM-1 from beta2 integrin...

  10. 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.

  11. CHEMICALLY BONDED CEMENTS FROM BOILER ASH AND SLUDGE WASTES. PHASE II REPORT, SEPT.1998-JULY 1999.

    Energy Technology Data Exchange (ETDEWEB)

    SUGAMA,T.YAGER,K.A.BLANKENHORN,D.(KEYSPAN R AND D INITIATIVE)

    1999-08-01

    Based upon the previous Phase I research program aimed at looking for ways of recycling the KeySpan-generated wastes, such as waste water treatment sludge (WWTS) and bottom ash (BA), into the potentially useful cementitious materials called chemically bonded cement (CBC) materials, the emphasis of this Phase II program done at Brookhaven National Laboratory, in a period of September 1998 through July 1999, was directed towards the two major subjects: One was to assess the technical feasibility of WWTS-based CBC material for use as Pb-exchange adsorbent (PEA) which remediates Pb-contaminated soils in the field; and the other was related to the establishment of the optimum-packaging storage system of dry BA-based CBC components that make it a promising matrix material for the steam-cured concrete products containing sand and coarse aggregate. To achieve the goal of the first subject, a small-scale field demonstration test was carried out. Using the PEA material consisting of 30 wt% WWTS, 13 wt% Type I cement and 57 wt% water, the PES slurry was prepared using a rotary shear concrete mixer, and then poured on the Pb-contaminated soil. The PEA-to-soil ratio by weight was a factor of 2.0. The placed PEA slurry was blended with soil using hand mixing tools such as claws and shovels. The wettability of soils with the PEA was very good, thereby facilitating the soil-PEA mix procedures. A very promising result was obtained from this field test; in fact, the mount of Pb leached out from the 25-day-aged PEA-treated soil specimen was only 0.74 mg/l, meeting the requirement for EPA safe regulation of < 5 mg/l. In contrast, a large amount (26.4 mg/l) of Pb was detected from the untreated soil of the same age. Thus, this finding demonstrated that the WWTS-based CBC has a potential for use as PEA material. Regarding the second subject, the dry-packed storage system consisting of 68.7 wt% BA, 13.0 wt% calcium aluminate cement (CAC), 13.0 wt% Type I portland cement and 5.3 wt

  12. Improved forcing scheme in pseudopotential lattice Boltzmann methods for multiphase flow at arbitrarily high density ratios.

    Science.gov (United States)

    Lycett-Brown, Daniel; Luo, Kai H

    2015-02-01

    The pseudopotential lattice Boltzmann method has been widely used to simulate many multiphase flow applications. However, there still exist problems with reproducing realistic values of density ratio and surface tension. In this study, a higher-order analysis of a general forcing term is derived. A forcing scheme is then constructed for the pseudopotential method that is able to accurately reproduce the full range of coexistence curves. As a result, multiphase flow of arbitrarily high density ratios independent of the surface tension can be simulated. Furthermore, the interface width can be tuned to allow for grid refinement and systematic error reduction. Numerical results confirm that the proposed scheme enables independent control of density ratio, surface tension, and interface width simultaneously.

  13. 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.)

  14. Extended structures containing Pt(II)-Tl(I) bonds. Effect of these interactions on the luminescence of cyclometalated Pt(II) compounds.

    Science.gov (United States)

    Forniés, Juan; Fuertes, Sara; Martín, Antonio; Sicilia, Violeta; Gil, Belén; Lalinde, Elena

    2009-03-28

    Neutralization reactions of the appropriate precursors (NBu(4))[Pt(bzq)(C[triple bond, length as m-dash]C-R)(2)] and (NBu(4))[Pt(Cinsertion markN)(CN)(2)] (Cinsertion markN = bzq, ppy) with Tl(I) salts afford [{PtTl(bzq)(C[triple bond, length as m-dash]C-R)(2)}(2)] [R = Ph (), C(5)H(4)N-2 ()] and [PtTl(Cinsertion markN)(CN)(2)] [Cinsertion markN = bzq (), ppy ()], respectively. X-Ray diffraction studies of complexes show the existence of Pt(II)-Tl(I) bonds. In .CH(2)Cl(2) the platinum-thallium units are associated in tetranuclear Pt(2)Tl(2) entities which generate a 3-D network through short Tlpi(2-py) and pipi(bzq) contacts and additional weak Cl(2)HC-Hpi(C[triple bond, length as m-dash]C) nonclassical interactions. Compounds and show extended 2-D networks by connection of the organometallic "PtTl(Cinsertion markN)(CN)(2)" units, through secondary TlN[triple bond, length as m-dash]C contacts and moderate pipi(bzq) interactions in the case of . Complexes containing the bzq group exhibit in the solid state "luminescence thermochromism" associated to dual emission. At room temperature they show an intense, visible orange (: lambda(max) 625 nm), orange-red (: lambda(max) 640 nm) or yellow (: lambda(max) 582 nm) luminescence that changes to yellowish-green (: lambda(max) 532 nm) or green [: lambda(max) 524 nm; : lambda(max) 512 nm] upon cooling to 77 K. The unstructured low energy (LE) bands attributed to (3)pi-pi* excimeric emissions due to extensive pi-pi interactions are dominant at room temperature. By contrast, the high energy (HE) bands are highly structured and predominant at 77 K. Due to the presence of Pt-Tl bonds these HE emissions are bathochromically shifted in relation to the precursors' ones and have been tentatively assigned to a metal-metal'-to-ligand (bzq) charge transfer MM'LCT [d/s sigma*(Pt,Tl) -->pi*(Cinsertion markN)] mixed, as in the corresponding precursors, with some intraligand (3)IL[pi(Cinsertion markN') -->pi*(Cinsertion markN)] in and or

  15. Periodic Density Functional Theory Calculations of Sr(II) and Zn(II) Adsorption onto the (110) Face of Rutile

    Science.gov (United States)

    Bandura, A. V.; Kubicki, J.

    2002-12-01

    Periodic DFT energy minimizations were performed with Sr(II) and Zn(II) adsorbed onto the (110) face of rutile using the program CASTEP (Accelrys, Inc.). Ultra-soft pseudopotentials, an energy cut-off of 340 eV, the Generalized Gradient Approximation, and Perdew-Wang functionals were employed to calculate energies. A 3-layer thick slab of rutile (alpha-titanium dioxide) was relaxed in P2 symmetry with the central layer of atoms constrained to mimic the bulk experimental crystal coordinates. Both the Sr(II) and Zn(II) were surrounded by a solvation sphere of water molecules on the side opposite the rutile crystal face in order to approximate the water-mineral interface. Sr(II) was found to be stable in a quadradentate configuration bonded to two terminal Ti-OH oxygen atoms and two bridging (Ti-O-Ti) oxygen atoms with a distance of 2.5 Angstroms to the rutile surface. This configuration is essentially the same as that derived by Fenter and coworkers using X-ray standing wave (XSW) spectroscopy. Zn(II) was predicted to be stable in two configurations suggested by XSW spectroscopy: a monodentate complex to a bridging oxygen atom and a bidentate configuration bonded to two terminal Ti-OH oxygen atoms.

  16. Acylmethyl(aryl)tellurium(IV,II) derivatives: intramolecular secondary bonding and steric rigidity.

    Science.gov (United States)

    Chauhan, Ashok K S; Singh, Puspendra; Srivastava, Ramesh C; Duthie, Andrew; Voda, Andreea

    2008-08-14

    Electrophilic substitution of acylmethanes (methyl ketones), RCOCH3 (R = i-Pr, 1; Et, 2; Me, 3) with aryltellurium trichlorides, ArTeCl3 (Ar = 1-C10H7, Np, A; 2,4,6-Me3C6H2, Mes, B; 4-MeOC6H4, Anisyl, C) under mild conditions affords the corresponding acylmethyl(aryl)tellurium dichlorides (RCOCH2)ArTeCl2. Reduction of the dichlorides, gives tellurides, (i-PrCOCH2)ArTe, 1A-1C, which give the corresponding dihalides, (i-PrCOCH2)ArTeX2 (X = Cl, 1Aa-1Ca; Br, 1Ab-1Cb; I, 1Ac-1Cc) when reacted in situ with SO2Cl2, Br2 or I2. The unsymmetric tellurides are labile towards disproportionation and attempts to obtain them lead to the isolation of Ar2Te2 except in the case of (i-PrCOCH2)MesTe (1B), which represents an interesting example of a kinetically stable aryl(alkyl)telluride. All the dihalomesityltellurium(IV) derivatives show separate 1H and 13C NMR signals for the ortho methyls irrespective of the sizes of R and X ligands. The telluride, 1B with free rotation about Te-C(mesityl) bond shows, like the unsymmetric diorganotellurium(IV) dihalides, only one 125Te NMR signal. The 1,4-chelating behavior of the acyl ligand among diorganotellurium(IV) compounds is inferred from the X-ray diffraction data for 1Aa, 1Ac, 1Ba, 1Bb, 1cA and 1Cc which are indicative of the presence of intramolecular Te...O secondary bonding interactions (SBIs) at least in the solid state. As a consequence, steric repulsion in case of the mesityltellurium(IV) derivatives, 1Ba and 1Bb, reaches the threshold so as to cause loss of two-fold rotational symmetry of the mesityl group about the Te-C(mesityl) bond axis. Intermolecular C-HO...O H-bonding interactions appears to stabilize such an orientation of the aryl ligand at least in the solid state.

  17. Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile.

    Science.gov (United States)

    Kanematsu, Yusuke; Tachikawa, Masanori; Takano, Yu

    2016-09-05

    The short hydrogen bond between tyrosine Yz and D1-His190 of photosystem II (PSII) was investigated using multicomponent quantum mechanics, where the quantum fluctuation of a hydrogen nucleus was incorporated into electronic structure calculation. Our computation demonstrated that the deuteration for hydrogen in the short hydrogen bond of PSII led to the reduction of the O…N distance. It indicated an inverse Ubbelohde effect typically recognized in strong and symmetric hydrogen-bonding clusters such as FHF(-) and H3O2-. We confirmed that the relation between the geometric isotope effect and the symmetry of the potential energy profile of FHF(-) was reasonably agreed with that of PSII. According to this agreement, the short hydrogen bond in PSII can be regarded as a short strong hydrogen bond. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  18. Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights

    Science.gov (United States)

    Chakraborty, Somendra Nath; English, Niall J.

    2015-10-01

    Equilibrium molecular dynamics (MD) simulations have been performed on cubic (sI and sII) polymorphs of methane hydrate, and hexagonal ice (ice Ih), to study the dynamical properties of hydrogen-bond vibrations and hydrogen-bond self-energy. It was found that hydrogen-bond energies are greatest in magnitude in sI hydrates, followed by sII, and their energies are least in magnitude in ice Ih. This is consistent with recent MD-based findings on thermal conductivities for these various materials [N. J. English and J. S. Tse, Phys. Rev. Lett. 103, 015901 (2009)], in which the lower thermal conductivity of sI methane hydrate was rationalised in terms of more strained hydrogen-bond arrangements. Further, modes for vibration and energy-transfer via hydrogen bonds in sI hydrate were found to occur at higher frequencies vis-à-vis ice Ih and sII hydrate in both the water-librational and OH⋯H regions because of the more strained nature of hydrogen bonds therein.

  19. Effect of flowable composite liner and glass ionomer liner on class II gingival marginal adaptation of direct composite restorations with different bonding strategies.

    Science.gov (United States)

    Aggarwal, Vivek; Singla, Mamta; Yadav, Suman; Yadav, Harish

    2014-05-01

    The purpose of the present study was to comparatively evaluate the effect of flowable composite resin liner and resin modified glass ionomer liner on gingival marginal adaptation of class II cavities restored using three bonding agents (Single Bond 3M ESPE, One Coat Self Etching Bond Coltene Whaledent; Adper Easy Bond Self-Etch Adhesive 3M ESPE) and respective composite resins, under cyclic loading. The marginal adaptation was evaluated in terms of 'continuous margin' (CM) at the gingival margin. Ninety class II cavities with margins extending 1mm below the cement-enamel junction were prepared in extracted mandibular third molars. The samples were divided into three groups: no liner placement; 0.5-1mm thick flowable resin liner placement (Filtek Z350 XT flowable resin) on gingival floor and; light cure glass ionomer (Ketac N100) liner. The groups were further subdivided into three sub-groups on the basis of the bonding agents used. Cavities were restored with composite resins (Z350 for Single Bond and Adper Easy Bond; and Synergy D6 Universal, for One Coat Self Etching Bond) in 2mm increments and the samples were mechanically loaded (60N, 1,50,000 cycles). Marginal adaptation was evaluated using a low vacuum scanning electron microscope. Statistical analysis was done with two way ANOVA with Holm-Sidak's correction for multiple comparisons. Placement of flowable composite liner significantly improved the CM values of Single Bond (78±11%) and One Coat Self Etching Bond (77±9%) compared with no liner group, but the values of CM of Adper Easy Bond were not improved (61±12%). Placement of glass ionomer liner significantly improved the values of CM in all the sub-groups (78±9%, 72±10% and 77±10% for Single Bond, One Coat Self Etching Bond & Adper Easy Bond respectively) compared with no liner group. Placement of liners improved the values of 'continuous margin' in the gingival floor of the proximal cavities restored with composite resins using different bonding

  20. Oxygen activation and intramolecular C-H bond activation by an amidate-bridged diiron(II) complex.

    Science.gov (United States)

    Jones, Matthew B; Hardcastle, Kenneth I; Hagen, Karl S; MacBeth, Cora E

    2011-07-18

    A diiron(II) complex containing two μ-1,3-(κN:κO)-amidate linkages has been synthesized using the 2,2',2''-tris(isobutyrylamido)triphenylamine (H(3)L(iPr)) ligand. The resulting diiron complex, 1, reacts with dioxygen (or iodosylbenzene) to effect intramolecular C-H bond activation at the methine position of the ligand isopropyl group. The ligand-activated product, 2, has been isolated and characterized by a variety of methods including X-ray crystallography. Electrospray ionization mass spectroscopy of 2 prepared from(18)O(2) was used to confirm that the oxygen atom incorporated into the ligand framework is derived from molecular oxygen.

  1. Role of large-scale slip in mode II fracture of bimaterial interface produced by diffusion bonding

    Science.gov (United States)

    Fox, M. R.; Ghosh, A. K.

    2001-08-01

    Bimaterial interfaces present in diffusion-bonded (and in-situ) composites are often not flat interfaces. The unevenness of the interface can result not only from interface reaction products but also from long-range waviness associated with the surfaces of the component phases bonded together. Experimental studies aimed at determining interface mechanical properties generally ignore the departure in the local stress due to waviness and assume a theoretically flat interface. Furthermore, the commonly used testing methods involving superimposed tension often renders the interface so extremely brittle that if microplastic effects were present it becomes impossible to perceive them. This article examines the role of waviness of the interface and microplastic effects on crack initiation. To do this, a test was selected that provides significant stability against crack growth by superimposing compressive stresses. Mode II interface fracture was studied for NiAl/Mo model laminates using a recently developed asymmetrically loaded shear (ALS) interface shear test. The ALS test may be viewed as opposite of the laminate bend test. In the bend test, shear at the interface is created via tension on one surface of the bend, while in the ALS test, shear is created by compression on one side of the interface relative to the other. Normal to the interface, near the crack tip, an initially compressive state is replaced by slight tension due to Poisson’s expansion of the unbonded part of the compressed beam.

  2. Designing molecules for PDT: red light-induced DNA cleavage on disulfide bond activation in a dicopper(II) complex.

    Science.gov (United States)

    Dhar, Shanta; Nethaji, Munirathinam; Chakravarty, Akhil R

    2005-01-21

    The binuclear copper(II) complex [Cu)(RSSR)2](1), where RSSR is a dianionic Schiff base derived from 2-(thioethyl)salicylaldimine having a disulfide bond is prepared, structurally characterized by X-ray crystallography and its photo-induced DNA cleavage activity studied. The Schiff base ligand H2RSSR is also structurally characterized. The crystal structure of shows the discrete dimeric nature of the complex with each metal showing square-planar geometry with a CuN2O2 coordination (Cu...Cu, 5.011(1)A). The tetradentate Schiff base RSSR acts as a linker of two copper centers. The sulfur atoms in the disulfide unit do not show any apparent interaction with the metal ion. Complex 1, which is cleavage inactive in the dark in the presence of reducing agents, shows significant cleavage of supercoiled pUC19 DNA on exposure to UV light of 312 nm or visible light of different wavelengths under aerobic conditions, in the absence of any additives. DNA cleavage data from control experiments reveal involvement of the disulfide unit as a photosensitizer undergoing photo-induced S-S bond cleavage on exposure to UV light and the resulting species activates molecular oxygen to form singlet oxygen (1O2) that causes DNA cleavage following a type-II process. Photo-induced DNA cleavage by 1 on red-light exposure using a CW laser of 632.8 nm or a pulsed ruby laser of 694 nm is proposed to involve sulfide radicals in a type-I process and hydroxyl radicals as the reactive species.

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

    Energy Technology Data Exchange (ETDEWEB)

    Bai Yun; Buchner, Florian; Kellner, Ina; Schmid, Martin; Vollnhals, Florian; Steinrueck, Hans-Peter; Marbach, Hubertus; Michael Gottfried, J [Lehrstuhl fuer Physikalische Chemie II and Interdisciplinary Center for Molecular Materials, Universitaet Erlangen-Nuernberg, Egerlandstr. 3, 91058 Erlangen (Germany)], E-mail: hubertus.marbach@chemie.uni-erlangen.de, E-mail: michael.gottfried@chemie.uni-erlangen.de

    2009-12-15

    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.

  4. Cu(II complexes with a pendant octaazamacrocycle and m-bonded aromatic carboxylates

    Directory of Open Access Journals (Sweden)

    DEJAN POLETI

    2002-10-01

    Full Text Available Three new cationic mixed-ligand Cu(II complexes with N,N’,N’’,N’’’-tetrakis(2-pyridylmethyl-1,4,8,11-tetraazacyclotetradecane (tpmc and bridging aromatic mono- or dicarboxylate ligands were prepared. Elemental analysis, conductometric and magnetic measurements, as well as electronic and IR spectroscopy were employed for their characteriization. It is proposed that the complexes [Cu2(C6H5COOtpmc](CIO43MeOH and [Cu2(Hphttpmc](CIO43H2O (H2pht = phthalic acid are binuclear with m-coordination of the carboxylate monoanions. The third complex, [Cu4ipht(tpmc2](CIO46NaClO42MeCN (H2ipht = isophthalic acid is one of the rare tetranuclear Cu(II-tpmc complexes with an aromatic dicarboxylate ion bridging two Cu2tpmc units. This was also confirmed by preliminary results of the determination of the crystal structure.

  5. Quantum Chemical Investigations of Structure, Bonding and EPR Parameters of Manganese Complexes relevant to Photosystem II

    OpenAIRE

    Schinzel, Sandra

    2009-01-01

    Im Wasser-oxidierenden Cluster („oxygen-evolving complex“, OEC) des Photosystem II findet sich die primäre Quelle der Sauerstoffproduktion der Erde. Der OEC katalysiert in grünen Pflanzen unter Absorption von Sonnenlicht die Vierelektronen-Oxidation von Wasser zu Sauerstoff in einer zyklischen Sequenz von Oxidationszuständen (Kok-Zyklus). In dieser Arbeit wurden Strukturen, Spindichteverteilungen sowie EPR-Parameter ein-, zwei- und vierkerniger Mangankomplexe, die in Bezug auf den OEC modelli...

  6. Examining the performance of DFT methods in uranium chemistry: does core size matter for a pseudopotential?

    Science.gov (United States)

    Iché-Tarrat, Nathalie; Marsden, Colin J

    2008-08-21

    We have investigated the performance of DFT in U(VI) chemistry. A large, representative selection of functionals has been tested, in combination with two ECPs developed in Stuttgart that have different-sized cores (60 and 78 electrons for U). In addition, several tests were undertaken with another 14 electron pseudopotential, which was developed in Los Alamos. The experimental database contained vibrational wavenumbers, thermochemical data, and (19)F chemical shifts for molecules of the type UF(6-n)Cl(n). For the prediction of vibrational wavenumbers, the large-core RECP (14 electrons) gives results that are at least as good as those obtained with the small-core RECP (32 electrons). GGA functionals are as successful as hybrid GGA for vibrational spectroscopy; typical errors are only a few percent with the Stuttgart pseudopotentials. For thermochemistry, hybrid versions of DFT are more successful than GGA, LDA, or meta-GGA. Marginally better results are obtained with a 32 electron ECP than with 14; since the experimental uncertainties are at least 25 kJ/mol for each reaction, the best functionals give results that are essentially indistinguishable from experiment. However, large-basis CCSD(T) results match experiment better than any DFT that we examined. Our findings for NMR spectroscopy are rather disappointing; no combination of pseudopotential, functional, and basis yields even a qualitatively correct prediction of trends in the (19)F chemical shifts of UF(6-n)Cl(n) species. Results yielded by the large-core RECP are, in general, slightly less bad than those obtained with the small core. We conclude that DFT cannot be recommended for predictions of NMR spectra in this series of compounds, though this conclusion should not be generalized. Our most important result concerns the good performance of the large-core Stuttgart pseudopotential. Given its computational efficiency, we recommend that it be used with DFT methods for the prediction of molecular geometries

  7. Palladium(II)-Catalyzed C-H Bond Activation/C-C and C-O Bond Formation Reaction Cascade: Direct Synthesis of Coumestans.

    Science.gov (United States)

    Neog, Kashmiri; Borah, Ashwini; Gogoi, Pranjal

    2016-12-02

    A palladium catalyzed cascade reaction of 4-hydroxycoumarins and in situ generated arynes has been developed for the direct synthesis of coumestans. This cascade strategy proceeds via C-H bond activation/C-O and C-C bond formations in a single reaction vessel. This methodology affords moderate to good yields of coumestans and is tolerant of a variety of functional groups including halide. The methodology was applied to the synthesis of natural product flemichapparin C.

  8. Microleakage and shear punch bond strength in class II primary molars cavities restored with low shrink silorane based versus methacrylate based composite using three different techniques.

    Science.gov (United States)

    Fahmy, Amal Ezzeldin; Farrag, Nadia Moustafa

    2010-01-01

    This in vitro study aimed to evaluate the gingival microleakage in class II cavities in primary molars restored with a low shrink silorane resin composite (Filtek P90) or a nanohybride composite resin (Filtek supreme XT) using three different techniques, (total bonding, closed or open sandwich techniques) lined by nano-filled resin modified glass ionomer cement RMGIC (Ketac N100). Additionally, the shear punch bond strength between the two types of composite and KNIO0 was also examined. For microleakage test, two standardized class II slot cavities were prepared in proximal surfaces of 60 sound extracted primary molars which were divided into 2 groups of 30 each according to the type of composite. Each group was subdivided into 3 groups (n = 10) according to the restorative technique used. The restored teeth were examined for microleakage after immersion in 2% methylene blue dye using stereomicroscope at 20 X. Microleakage scores among the groups were compared using Kruskal Wallis test followed by pair wise Mann Whitney U test at P < or = 0.05. Thirty disc specimens were prepared for determining the shear punch bond strength between the two composite materials and the KN100. Specimens were divided into 5 groups (n = 6) according to the adhesive protocol. The differences in mean bond strength values in MPa between groups were statistically analyzed using ANOVA followed by pair wise Tukey Post hoc test at P < or = 0. 05. Mode of failure was also evaluated for all groups. Both the silorane resin and nano-composite resin showed superior marginal seal with the total bonding technique compared to closed and open sandwich techniques. The recorded mean shear punch bond strength values showed no statistical significant difference between the two resin composites without or with their adhesive bonding systems when bonded to the nano-ionomer. All specimens showed cohesive mode of failures except for silorane resin with Adper Easy Bond Self Etch Adhesive (AEBSEA) which showed

  9. Regional bond strength to lateral walls in class I and II ceramic inlays luted with four resin cements and glass-ionomer luting agent.

    Science.gov (United States)

    Manso, Ana G; González-Lopez, Santiago; Bolaños-Carmona, Victoria; Maurício, Paulo J; Félix, Sergio A; Carvalho, Patricia A

    2011-10-01

    To investigate regional shear bond strength to lateral walls of ceramic inlays in occlusal and occlusoproximal cavities using etch-and-rinse and self-adhesive resin cements and a glass-ionomer luting agent. IPS e.max Press ceramic inlays were made in 50 Class I and 50 Class II standardized cavities in intact extracted human molars and divided into 5 luting agent subgroups (n = 10): Variolink II (VL); Multilink Sprint (MLS); Multilink Automix (MLA); RelyX Unicem (RLX), and Ketac Cem Aplicap (KC). Inlays were pre-etched with IPS Ceramic etching gel for 60s. After 48 h, two disks of ca 1.0 mm thickness, one of superficial and the other of deep dentin, were push-out tested in a universal testing machine at a crosshead speed of 1.0 mm/min. The mode of failure was determined under a stereomicroscope at 20X. Data were analyzed with one way ANOVA, and Scheffé's test was used for post-hoc comparisons (α = 0.05). There were no significant differences in shear bond strength between Class I and Class II cavities for the dual-curing system in light-curing mode (VL=MLS=RLX), except that RLX demonstrated greater bond strength to deep dentin in Class II cavities. Bond strength values were significantly higher on deep than on superficial dentin. KC showed the worst result. Failures were mixed (adhesive/cohesive) for the resin luting cements and solely adhesive (cement/ceramic) for the glass-ionomer luting agent. Dual-curing etch-and-rinse or self-etching self-adhesive resin luting cements achieved greater bond strength when light curing was applied, with no differences between Class I and Class II cavities but higher values for deep vs superficial dentin. The weakest adhesion was obtained with glass-ionomer luting agent in both cavity types.

  10. Fatigue crack analysis of EBR-II Ni-bonded duplex tubing

    Science.gov (United States)

    Jackson, J. H.; Porter, D. L.; Lloyd, W. R.; Kisohara, N.

    2011-03-01

    Small, notched three-point bend specimens machined from duplex tubes, which were extracted from an EBR-II superheater, were fatigued through the nickel interlayer to determine propensity for crack arrest within this interlayer. Several of these specimens were fatigued in the near threshold, and steady state regimes of Paris Law behavior. Additionally, two specimens were fatigued to the edge of the nickel interlayer and then monotonically loaded. Micro-hardness profiles of the nickel interlayer were also measured. Fatigue behavior was found to be similar to previous studies in that arrest was only noted in the near threshold Paris regime (attributed to the presence of voids) and in the steady state regime exhibited an acceleration of crack growth rate through the nickel interlayer followed by a slight retardation. Monotonic loading resulted in crack branching or delamination along the interlayer. Although archival material was not available for this study, the hardness of the nickel interlayer was determined to have been lowered slightly during service by comparison to the expected hardness of a similar nickel braze prepared as specified for fabrication of these tubes.

  11. Pseudopotential and full-electron DFT calculations of thermodynamic properties of electrons in metals and semiempirical equations of state.

    Science.gov (United States)

    Levashov, P R; Sin'ko, G V; Smirnov, N A; Minakov, D V; Shemyakin, O P; Khishchenko, K V

    2010-12-22

    In the present work, we compare the thermal contribution of electrons to thermodynamic functions of metals in different models at high densities and electron temperatures. One of the theoretical approaches, the full-potential linear-muffin-tin-orbital method, treats all electrons in the framework of density functional theory (DFT). The other approach, VASP, uses projector-augmented-wave pseudopotentials for the core electrons and considers the valent electrons also in the context of DFT. We analyze the limitations of the pseudopotential approach and compare the DFT results with a finite-temperature Thomas-Fermi model and two semiempirical equations of state.

  12. Pseudopotential and full-electron DFT calculations of thermodynamic properties of electrons in metals and semiempirical equations of state

    Energy Technology Data Exchange (ETDEWEB)

    Levashov, P R; Minakov, D V; Shemyakin, O P; Khishchenko, K V [Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya 13 Building 2, Moscow 125412 (Russian Federation); Sin' ko, G V; Smirnov, N A, E-mail: pasha@ihed.ras.r [Russian Federal Nuclear Center-Zababakhin All-Russia Research Institute of Technical Physics, Snezhinsk 456770, Chelyabinsk region (Russian Federation)

    2010-12-22

    In the present work, we compare the thermal contribution of electrons to thermodynamic functions of metals in different models at high densities and electron temperatures. One of the theoretical approaches, the full-potential linear-muffin-tin-orbital method, treats all electrons in the framework of density functional theory (DFT). The other approach, VASP, uses projector-augmented-wave pseudopotentials for the core electrons and considers the valent electrons also in the context of DFT. We analyze the limitations of the pseudopotential approach and compare the DFT results with a finite-temperature Thomas-Fermi model and two semiempirical equations of state.

  13. 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.

  14. An Extended Chain and Trinuclear Complexes Based on Pt(II)-M (M = Tl(I), Pb(II)) Bonds: Contrasting Photophysical Behavior.

    Science.gov (United States)

    Forniés, Juan; Giménez, Nora; Ibáñez, Susana; Lalinde, Elena; Martín, Antonio; Moreno, M Teresa

    2015-05-04

    The syntheses and structural characterizations of a Pt-Tl chain [{Pt(bzq)(C6F5)2}Tl(Me2CO)]n 1 and two trinuclear Pt2M clusters (NBu4)[{Pt(bzq)(C6F5)2}2Tl] 2 and [{Pt(bzq)(C6F5)2}2Pb] 3 (bzq = 7,8-benzoquinolinyl), stabilized by donor-acceptor Pt → M bonds, are reported. The one-dimensional heterometallic chain 1 is formed by alternate "Pt(bzq)(C6F5)2" and "Tl(Me2CO)" fragments, with Pt-Tl bond separations in the range of 2.961(1)-3.067(1) Å. The isoelectronic trinuclear complexes 2 (which crystallizes in three forms, namely, 2a, 2b, and 2c) and 3 present a sandwich structure in which the Tl(I) or Pb(II) is located between two "Pt(bzq)(C6F5)2" subunits. NMR studies suggest equilibria in solution implying cleavage and reformation of Pt-M bonds. The lowest-lying absorption band in the UV-vis spectra in CH2Cl2 and tetrahydrofuran (THF) of 1, associated with (1)MLCT/(1)L'LCT (1)[5dπ(Pt) → π*(bzq)]/(1)[(C6F5) → bzq], displays a blue shift in relation to the precursor, suggesting the cleavage of the chain maintaining bimetallic Pt-Tl fragments in solution, also supported by NMR spectroscopy. In 2 and 3, it shows a blue shift in THF and a red shift in CH2Cl2, supporting a more extensive cleavage of the Pt-M bonds in THF solutions than in CH2Cl2, where the trinuclear entities are predominant. The Pt-Tl chain 1 displays in solid state a bright orange-red emission ascribed to (3)MM'CT (M' = Tl). It exhibits remarkable and fast reversible vapochromic and vapoluminescent response to donor vapors (THF and Et2O), related to the coordination/decoordination of the guest molecule to the Tl(I) ion, and mechanochromic behavior, associated with the shortening of the intermetallic Pt-Tl separations in the chain induced by grinding. In frozen solutions (THF, acetone, and CH2Cl2) 1 shows interesting luminescence thermochromism with emissions strongly dependent on the solvent, concentration, and excitation wavelengths. The Pt2Tl complex 2 shows an emission close to 1, ascribed to

  15. 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.

  16. Anisotropic pseudopotential characterization of quantum Hall systems under a tilted magnetic field

    Science.gov (United States)

    Yang, Bo; Lee, Ching Hua; Zhang, Chi; Hu, Zi-Xiang

    2017-11-01

    We analytically derived the effective two-body interaction for a finite thickness quantum Hall system with a harmonic perpendicular confinement and an in-plane magnetic field. The anisotropic effective interaction in the lowest Landau level (LLL) and first Landau level (1LL) are expanded in the basis of the generalized pseudopotentials (PPs), and we analyze how the coefficients of some prominent isotropic and anisotropic PPs depend on the thickness of the sample and the strength of the in-plane magnetic field. We also investigate the stability of the topological quantum Hall states, especially the Laughlin state and its emergent guiding center metric, which we can now compute analytically. An interesting reorientation of the anisotropy direction of the Laughlin state in the 1LL is revealed, and we also discuss various possible experimental ramifications for this quantum Hall system with broken rotational symmetry.

  17. First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

    Science.gov (United States)

    Smidstrup, Søren; Stradi, Daniele; Wellendorff, Jess; Khomyakov, Petr A.; Vej-Hansen, Ulrik G.; Lee, Maeng-Eun; Ghosh, Tushar; Jónsson, Elvar; Jónsson, Hannes; Stokbro, Kurt

    2017-11-01

    We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the slab method, including metal work function calculations, band alignment in thin-film semiconductor heterostructures, surface states in metals and topological insulators, and surfaces in external electrical fields. Results obtained with the surface Green's-function method are compared to experimental measurements and slab calculations to demonstrate the accuracy of the approach.

  18. Scalable real space pseudopotential-density functional codes for materials applications

    Science.gov (United States)

    Chelikowsky, James R.; Lena, Charles; Schofield, Grady; Saad, Yousef; Deslippe, Jack; Yang, Chao

    2015-03-01

    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 have been routinely obtained for systems with thousands of atoms. However, there are still systems where quantum mechanical accuracy is desired, but scalability proves to be a hindrance, such as large biological molecules or complex interfaces. We will present an overview of our work on new algorithms, which offer improved scalability by implementing another layer of parallelism, and by optimizing communication and memory management. 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).

  19. 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.

  20. Orbital angular momentum eigenfunctions for fast and numerically stable evaluations of closed-form pseudopotential matrix elements

    Science.gov (United States)

    Hu, Anguang; Chan, Nora W. C.; Dunlap, Brett I.

    2017-08-01

    The computation of s-type Gaussian pseudopotential matrix elements involving low powers of the distance from the pseudopotential center using Gaussian orbitals can be reduced to familiar integrals. They may be directly expressed as either simple three-center overlap integrals for even powers of the radial distance from the pseudopotential center or related to the three-center nuclear integrals of a Gaussian charge distribution for odd powers. Orbital angular momentum about each atom is added to these integrals by solid-harmonic differentiation with respect to its center. The solid-harmonic addition theorem allows all the integrals to be factored into products of invariant one-dimensional integrals involving the Gaussian exponents and angular factors that contain the azimuthal quantum numbers but are independent of all Gaussian exponents. Precomputing the angular factors allow looping over all Gaussian exponents about the three centers. The fact that solid harmonics are eigenstates of angular momentum removes the singularities seen in previous treatments of pseudopotential matrix elements.

  1. Disruption of hydrogen bonds between major histocompatibility complex class II and the peptide N-terminus is not sufficient to form a human leukocyte antigen-DM receptive state of major histocompatibility complex class II.

    Science.gov (United States)

    Schulze, Monika-Sarah E D; Anders, Anne-Kathrin; Sethi, Dhruv K; Call, Melissa J

    2013-01-01

    Peptide presentation by MHC class II is of critical importance to the function of CD4+ T cells. HLA-DM resides in the endosomal pathway and edits the peptide repertoire of newly synthesized MHC class II molecules before they are exported to the cell surface. HLA-DM ensures MHC class II molecules bind high affinity peptides by targeting unstable MHC class II:peptide complexes for peptide exchange. Research over the past decade has implicated the peptide N-terminus in modulating the ability of HLA-DM to target a given MHC class II:peptide combination. In particular, attention has been focused on both the hydrogen bonds between MHC class II and peptide, and the occupancy of the P1 anchor pocket. We sought to solve the crystal structure of a HLA-DR1 molecule containing a truncated hemagglutinin peptide missing three N-terminal residues compared to the full-length sequence (residues 306-318) to determine the nature of the MHC class II:peptide species that binds HLA-DM. Here we present structural evidence that HLA-DR1 that is loaded with a peptide truncated to the P1 anchor residue such that it cannot make select hydrogen bonds with the peptide N-terminus, adopts the same conformation as molecules loaded with full-length peptide. HLA-DR1:peptide combinations that were unable to engage up to four key hydrogen bonds were also unable to bind HLA-DM, while those truncated to the P2 residue bound well. These results indicate that the conformational changes in MHC class II molecules that are recognized by HLA-DM occur after disengagement of the P1 anchor residue.

  2. A copper(II) complex with a Cu-S₈ bond. Attenuated total reflectance, electron paramagnetic resonance, resonance Raman and atoms-in-molecule calculations.

    Science.gov (United States)

    Shee, Nirmal K; Adekunle, Florence A O; Verma, Ravi; Kumar, Devesh; Datta, Dipankar

    2015-12-05

    Green [Cu(1,10-phenanthroline)2OH2](ClO4)2 (1) reacts with yellow elemental sulfur at room temperature in methanol to yield turquoise blue [Cu(1,10-phenanthro-line)2(S8)](ClO4)2 (2). A comparative study of the EPR spectra of 1 and 2 in solid state and in methanol glass indicates that the S8 unit in 2 is bound to the metal. High level DFT calculations show that the cation in 2 is five coordinate, distorted square pyramidal with S8 occupying the apical position. The crucial Cu(II)-S bond is around 2.9Å. Such long Cu(II)-S bonds occur in oxidized plastocyanin where it is considered to be bonding. Presence of a weak Cu-S8 bond is revealed in the resonance Raman spectra of 2. Satisfactory matching of the calculated and experimental IR spectra vindicates the theoretically derived structure of the cation in 2. Copyright © 2015 Elsevier B.V. All rights reserved.

  3. One-dimensional phosphinite platinum chains based on hydrogen bonding interactions and phosphinite tetranuclear platinum(II)-thallium(I) complexes.

    Science.gov (United States)

    Díez, Alvaro; Forniés, Juan; Gómez, Julio; Lalinde, Elena; Martín, Antonio; Moreno, M Teresa; Sánchez, Sergio

    2007-09-07

    The mononuclear pentafluorophenyl platinum complex containing the chelated diphenylphosphinous acid/diphenylphosphinite system [Pt(C(6)F(5)){(PPh(2)O)(2)H}(PPh(2)OH)] 1 has been prepared and characterised. 1 and the related alkynyl complex [Pt(C[triple bond, length as m-dash]CBu(t)){(PPh(2)O)(2)H}(PPh(2)OH)] 2 form infinite one-dimensional chains in the solid state based on intermolecular O-H[dot dot dot]O hydrogen bonding interactions. Deprotonation reactions of [PtL{(PPh(2)O)(2)H}(PPh(2)OH)] (L = C(6)F(5), C[triple bond, length as m-dash]CBu(t), C[triple bond, length as m-dash]CPh 3) with [Tl(acac)] yields tetranuclear Pt(2)Tl(2) complexes [PtL{(PPh(2)O)(2)H}(PPh(2)O)Tl](2) (L = C(6)F(5) 4, C[triple bond, length as m-dash]CBu(t), C[triple bond, length as m-dash]CPh ). The structure of the tert-butylalkynyl derivative , established by X-ray diffraction, shows two anionic discrete units [Pt(C[triple bond, length as m-dash]CBu(t)){(PPh(2)O)(2)H}(PPh(2)O)](-) joined by two Tl(i) centres via Tl-O and Pt-Tl bonds. Despite the existence of Pt-Tl interactions, they do not show luminescence.

  4. Quantum transport and dielectric response of nanometer scale transistors using empirical pseudopotentials

    Science.gov (United States)

    Fang, Jingtian

    As transistors, the most basic component of central processing units (CPU) in all electronic products, are scaling down to the nanometer scale, quantum mechanical effects must be studied to investigate their performance. A formalism to treat quantum electronic transport at the nanometer scale based on empirical pseudopotentials is presented in this dissertation. We develop the transport equations and show the expressions 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 (FET) 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. This formalism is also applied to assess the ballistic performance of FETs with armchair-edge graphene nanoribbon (aGNRs) and silicon nanowire (SiNWs) channels and with gate lengths ranging from 5 nm to 15 nm. The device characteristics of the transistors with a 5 nm gate length are compared. Source-to-drain tunneling effects are investigated for SiNWFETs and GNRFETs by comparing the I-V characteristics of each respective transistor with different channel lengths. While a uniform dielectric constant is assumed in solving Poisson equation for the devices simulated above, the knowledge of the atomistic (i.e., local) dielectric permittivity that considers the atomistic electron distribution and quantum-confinement effect is necessary to treat the electrostatic properties accurately. The local permittivity can also provide information about the dielectric property at the interfaces. We use the random-phase approximation, first-order perturbation theory, and empirical pseudopotentials to calculate the static polarizability, susceptibility, and dielectric response function in graphene and GNRs. While the

  5. The use of H-bonding to increase the dimensionality of coordination networks of Cu(I) and Cu(II)

    Science.gov (United States)

    Cordes, David B.; Hanton, Lyall R.; Spicer, Mark D.

    2006-08-01

    Two two-dimensional coordination networks were prepared by the reaction of a bent bridging ligand, bis(4-pyridyl)amine ( bpa), with CuI and CuCl 2. Both networks were formed by bpa ligands bridging between Cu 2I 2 dimers or six-coordinate trans CuCl 2 moieties. The networks were isotopological and displayed (4, 4) topology with nodes based on the midpoint of the Cu 2I 2 dimer or the Cu(II) ion, respectively. Reaction of a monoprotonated bpa ligand with CuSO 4 resulted in the formation of a neutral discrete complex. H-bonding networks were formed in all three cases. The two coordination polymers were both extended to give related three-dimensional networks with the resulting CuI H-bonded network displaying twofold interpenetration. The discrete neutral complex formed a two-dimensional H-bonded network and when further H-bonding to H 2O solvent molecules was considered, a highly complex three-dimensional network resulted with five different nodes of four different connectivities.

  6. On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations.

    Science.gov (United States)

    Figgen, Detlev; Wedig, Anja; Stoll, Hermann; Dolg, Michael; Eliav, Ephraim; Kaldor, Uzi

    2008-01-14

    The four-component atomic intermediate-Hamiltonian Fock-space coupled cluster (IHFSCC) code of Landau et al. [J. Chem. Phys. 115, 6862 (2001)] has been adapted to two-component calculations with relativistic pseudopotentials of the energy-consistent variety. Recently adjusted energy-consistent pseudopotentials for group 11 and 12 transition elements as well as group 13 and 14 post-d main group elements, which were fitted to atomic valence spectra from four-component multiconfiguration Dirac-Hartree-Fock calculations, are tested in IHFSCC calculations for ionization potentials, electron affinities, and excitation energies of a variety of atoms and ions. Where comparison is possible, the deviations from experimental data are in good agreement with those found in previously published IHFSCC all-electron calculations: experimental data are usually reproduced within a few hundred wavenumbers.

  7. 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.

  8. Measuring the Quality of Generalized Gradient Approximations in a Density Functional Theory Pseudopotential Environment for Solids

    Science.gov (United States)

    Nault, Zachary; Cancio, Antonio

    2013-03-01

    Much recent development in DFT has focused on improving GGAs. Two schemes are second order GGA (SOGGA) and the APBE which builds the GGA from atomic systems and not the HEG. Both of these have been tested within an all electron (AE) environment, providing the most accurate results. The focus of many simulations, however, is on large systems using pseudopotentials (PsP's). Are these PsP calculations, which rely on functionals tested in an AE environment, accurately reproducing the AE ground state properties? If not, can the deficiencies be identified? To assess this, we use the PsP generator APE, using the functional library libXC which works with the PsP package ABINIT and the AE package Elk. We generate standard Troullier-Martin PsP's based on common and new XC functionals (LDA, PBE, PBEsol, APBE, SOGGA) and test their performance in 13 solids (Na, Li, Al, C, Si, GaAs, NaCl, LiF, LiCl, Cu, Pd, Rh, and Ag). We measure how well three ground state properties (lattice constant, bulk modulus, and cohesive energy) are calculated with PsP's as compared to the corresponding AE calculations.

  9. H-Bonding Interactions Induced Two Isostructural Cd(II) Metal-Organic Frameworks Showing Different Selective Detection of Nitroaromatic Explosives.

    Science.gov (United States)

    Wang, Zhong-Jie; Qin, Ling; Chen, Jin-Xi; Zheng, He-Gen

    2016-11-07

    Two luminescent Cd(II) metal-organic frameworks (MOFs) were prepared from electron-rich π-conjugated fluorescent ligands. They are isostructural with sql nets. Their strong luminescences can be quenched by a series of nitroaromatic explosives. Notably, MOF 1 shows highly selective and sensitive detection of 4-nitrophenol (4-NP), while MOF 2 exhibits good responses toward picric acid (PA) compared with other nitroaromatic explosives. This different order of quenching efficiency is because there are H-bonding interactions between MOF 1 and 4-NP, while MOF 2 lacks these H-bonding interactions. MOF 1 displays highly selective and sensitive detection of 4-NP with the high quenching constant (6.74× 104 M-1) and low detection limit (34.48 ppb), which is better than those of known MOFs. MOF 1 and MOF 2 have highly sensitive and selective detection of 4-NP and PA in the practical application, respectively.

  10. Ion aggregation in high salt solutions. II. Spectral graph analysis of water hydrogen-bonding network and ion aggregate structures

    Science.gov (United States)

    Choi, Jun-Ho; Cho, Minhaeng

    2014-10-01

    Graph theory in mathematics and computer science is the study of graphs that are structures with pairwise connections between any objects. Here, the spectral graph theory and molecular dynamics simulation method are used to describe both morphological variation of ion aggregates in high salt solutions and ion effects on water hydrogen-bonding network structure. From the characteristic value analysis of the adjacency matrices that are graph theoretical representations of ion clusters, ion networks, and water H-bond structures, we obtained the ensemble average eigenvalue spectra revealing intricate connectivity and topology of ion aggregate structure that can be classified as either ion cluster or ion network. We further show that there is an isospectral relationship between the eigenvalue spectra of ion networks in high KSCN solutions and those of water H-bonding networks. This reveals the isomorphic relationship between water H-bond structure and ion-ion network structure in KSCN solution. On the other hand, the ion clusters formed in high NaCl solutions are shown to be graph-theoretically and morphologically different from the ion network structures in KSCN solutions. These observations support the bifurcation hypothesis on large ion aggregate growth mechanism via either ion cluster or ion network formation. We thus anticipate that the present spectral graph analyses of ion aggregate structures and their effects on water H-bonding network structures in high salt solutions can provide important information on the specific ion effects on water structures and possibly protein stability resulting from protein-water interactions.

  11. Ion aggregation in high salt solutions. II. Spectral graph analysis of water hydrogen-bonding network and ion aggregate structures.

    Science.gov (United States)

    Choi, Jun-Ho; Cho, Minhaeng

    2014-10-21

    Graph theory in mathematics and computer science is the study of graphs that are structures with pairwise connections between any objects. Here, the spectral graph theory and molecular dynamics simulation method are used to describe both morphological variation of ion aggregates in high salt solutions and ion effects on water hydrogen-bonding network structure. From the characteristic value analysis of the adjacency matrices that are graph theoretical representations of ion clusters, ion networks, and water H-bond structures, we obtained the ensemble average eigenvalue spectra revealing intricate connectivity and topology of ion aggregate structure that can be classified as either ion cluster or ion network. We further show that there is an isospectral relationship between the eigenvalue spectra of ion networks in high KSCN solutions and those of water H-bonding networks. This reveals the isomorphic relationship between water H-bond structure and ion-ion network structure in KSCN solution. On the other hand, the ion clusters formed in high NaCl solutions are shown to be graph-theoretically and morphologically different from the ion network structures in KSCN solutions. These observations support the bifurcation hypothesis on large ion aggregate growth mechanism via either ion cluster or ion network formation. We thus anticipate that the present spectral graph analyses of ion aggregate structures and their effects on water H-bonding network structures in high salt solutions can provide important information on the specific ion effects on water structures and possibly protein stability resulting from protein-water interactions.

  12. Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug

    Directory of Open Access Journals (Sweden)

    Mayank Aggarwal

    2016-09-01

    Full Text Available Carbonic anhydrases (CAs; EC 4.2.1.1 catalyze the interconversion of CO2 and HCO3−, and their inhibitors have long been used as diuretics and as a therapeutic treatment for many disorders such as glaucoma and epilepsy. Acetazolamide (AZM and methazolamide (MZM, a methyl derivative of AZM are two of the classical CA inhibitory drugs that have been used clinically for decades. The jointly refined X-ray/neutron structure of MZM in complex with human CA isoform II (hCA II has been determined to a resolution of 2.2 Å with an Rcryst of ∼16.0%. Presented in this article, along with only the second neutron structure of a clinical drug-bound hCA, is an in-depth structural comparison and analyses of differences in hydrogen-bonding network, water-molecule orientation and solvent displacement that take place upon the binding of AZM and MZM in the active site of hCA II. Even though MZM is slightly more hydrophobic and displaces more waters than AZM, the overall binding affinity (Ki for both of the drugs against hCA II is similar (∼10 nM. The plausible reasons behind this finding have also been discussed using molecular dynamics and X-ray crystal structures of hCA II–MZM determined at cryotemperature and room temperature. This study not only allows a direct comparison of the hydrogen bonding, protonation states and solvent orientation/displacement of AZM and MZM, but also shows the significant effect that the methyl derivative has on the solvent organization in the hCA II active site.

  13. 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...

  14. Synthesis of palladium(II) complex with NNS donor Schiff base ligand via Csbnd S bond cleavage: X-ray structure, electrochemistry and DFT computation

    Science.gov (United States)

    Biswas, Sujan; Roy, Puspendu; Mondal, Tapan Kumar

    2017-08-01

    Reaction of ligand, L-Ch2Ph with Na2PdCl4 in acetonitrile yielded palladium(II) complex, [Pd(L)Cl] via Csbnd S bond cleavage. It is characterized by several spectroscopic techniques and the structure is confirmed by single crystal X-ray study. The complex exhibits quasi-reversible oxidation couple at 0.86 V corresponds to ligand based thiophenolato to thiyl radical oxidation. Electronic structure, solution spectrum and redox properties are interpreted by DFT and TDDFT calculations.

  15. The ligand field of the azido ligand: insights into bonding parameters and magnetic anisotropy in a Co(II)-azido complex.

    Science.gov (United States)

    Schweinfurth, David; Sommer, Michael G; Atanasov, Mihail; Demeshko, Serhiy; Hohloch, Stephan; Meyer, Franc; Neese, Frank; Sarkar, Biprajit

    2015-02-11

    The azido ligand is one of the most investigated ligands in magnetochemistry. Despite its importance, not much is known about the ligand field of the azido ligand and its influence on magnetic anisotropy. Here we present the electronic structure of a novel five-coordinate Co(II)-azido complex (1), which has been characterized experimentally (magnetically and by electronic d-d absorption spectroscopy) and theoretically (by means of multireference electronic structure methods). Static and dynamic magnetic data on 1 have been collected, and the latter demonstrate slow relaxation of the magnetization in an applied external magnetic field of H = 3000 Oe. The zero-field splitting parameters deduced from static susceptibility and magnetizations (D = -10.7 cm(-1), E/D = 0.22) are in excellent agreement with the value of D inferred from an Arrhenius plot of the magnetic relaxation time versus the temperature. Application of the so-called N-electron valence second-order perturbation theory (NEVPT2) resulted in excellent agreement between experimental and computed energies of low-lying d-d transitions. Calculations were performed on 1 and a related four-coordinate Co(II)-azido complex lacking a fifth axial ligand (2). On the basis of these results and contrary to previous suggestions, the N3(-) ligand is shown to behave as a strong σ and π donor. Magnetostructural correlations show a strong increase in the negative D with increasing Lewis basicity (shortening of the Co-N bond distances) of the axial ligand on the N3(-) site. The effect on the change in sign of D in going from four-coordinate Co(II) (positive D) to five-coordinate Co(II) (negative D) is discussed in the light of the bonding scheme derived from ligand field analysis of the ab initio results.

  16. Monofunctional platinum(II) complexes with potent tumor cell growth inhibitory activity: the effect of a hydrogen-bond donor/acceptor N-heterocyclic ligand.

    Science.gov (United States)

    Margiotta, Nicola; Savino, Salvatore; Gandin, Valentina; Marzano, Christine; Natile, Giovanni

    2014-06-01

    In this paper we investigate the possibility of further increase the role of the N-donor aromatic base in antitumor Hollis-type compounds by conferring the possibility to act as a hydrogen-bond donor/acceptor. Therefore, we synthesized the Pt(II) complex cis-[PtCl(NH3 )2 (naph)]NO3 (1) containing the 1,8-naphthyridine (naph) ligand. The naphthyridine ligand is generally monodentate, and the second nitrogen atom can act as H-bond donor/acceptor depending upon its protonation state. The possibility of forming such an H-bond could be crucial in the interaction of the drug with DNA or proteins. Apart from the synthesis of the compound, in this study we evaluated its in vitro antitumor activity in a wide panel of tumor cell lines, also including cells selected for their sensitivity/resistance to oxaliplatin, which was compared with that of previously reported complex 2 ([PtI(2,9-dimethyl-1,10-phenanthroline)(1-methyl-cytosine)]I) and oxaliplatin and cisplatin as reference compounds. The cytotoxicity data were correlated with the cellular uptake and the DNA platination levels. Finally, the reactivity of 1 towards guanosine 5'-monophosphate (5'-GMP) and glutathione was investigated to provide insights into its mechanism of action. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Molecular structure, natural bond analysis, vibrational, and electronic spectra of aspartateguanidoacetatenickel(II), [Ni(Asp)(GAA)]·H2O: DFT quantum mechanical calculations

    Science.gov (United States)

    Ramos, J. M.; de M. Cruz, M. T.; Costa, A. C., Jr.; Ondar, G. F.; Ferreira, Glaucio B.; Raniero, L.; Martin, A. A.; Versiane, O.; Téllez Soto, C. A.

    2012-11-01

    The aspartateguanidoacetatenickel (II) complex, [Ni(Asp)(GAA)], was synthesized and structural analysis was performed by means of the experimental methods: determination of the C, H, N and O contents, thermogravimetry, infrared and Raman spectroscopy. DFT:B3LYP/6-311G(d, p) calculations have been performed giving optimized structure and harmonic vibrational wavenumbers. Second derivative of the FT-infrared, FT-Raman and Surface Raman Enhanced Scattering (SERS) spectra, and band deconvolution analysis were also performed. Features of the FT-infrared, FT-Raman and SERS confirmed theoretical structure prediction. Full assignment of the vibrational spectrum was also supported by a carefully analysis of the distorted geometries generated by the normal modes. The Natural Bond Orbital analysis (NBO) was also carried out as a way to study the Ni (II) hybridization leading to the pseudo planar geometry of the framework, and the extension of the atomic N and O hybrid orbital of the different amino acids in the bond formation. Bands of charge transfer and d-d transitions were assigned in the UV-Vis spectrum.

  18. Feynman perturbation expansion for the price of coupon bond options and swaptions in quantum finance. II. Empirical.

    Science.gov (United States)

    Baaquie, Belal E; Liang, Cui

    2007-01-01

    The quantum finance pricing formulas for coupon bond options and swaptions derived by Baaquie [Phys. Rev. E 75, 016703 (2006)] are reviewed. We empirically study the swaption market and propose an efficient computational procedure for analyzing the data. Empirical results of the swaption price, volatility, and swaption correlation are compared with the predictions of quantum finance. The quantum finance model generates the market swaption price to over 90% accuracy.

  19. Unprecedented structural variations in trinuclear mixed valence Co(II/III) complexes: theoretical studies, pnicogen bonding interactions and catecholase-like activities.

    Science.gov (United States)

    Hazari, Alokesh; Kanta Das, Lakshmi; Kadam, Ramakant M; Bauzá, Antonio; Frontera, Antonio; Ghosh, Ashutosh

    2015-02-28

    Three new mixed valence trinuclear Co(II/III) compounds cis-[Co3L2(MeOH)2(N3)2(μ1,1-N3)2] (1), trans-[Co3L2(H2O)2(N3)2(μ1,1-N3)2]·(H2O)2 (2) and [Co3L(R)2(N3)3(μ1,3-N3)] (3) have been synthesized by reacting a di-Schiff base ligand (H2L) or its reduced form [H2LR] (where H2L= N,N'-bis(salicylidene)-1,3-propanediamine and H2LR= N,N'-bis(2-hydroxybenzyl)-1,3-propanediamine) with cobalt perchlorate hexahydrate and sodium azide. All three products have been characterized by IR, UV-Vis and EPR spectroscopies, ESI-MS, elemental, powder and single crystal X-ray diffraction analyses. Complex 2 is an angular trinuclear species in which two terminal octahedral Co(III)N2O4 centers coordinate to the central octahedral cobalt(II) ion through μ2-phenoxido oxygen and μ1,1-azido nitrogen atoms along with two mutually cis-oxygen atoms of methanol molecules. On the other hand, in linear trinuclear complex , in addition to the μ2-phenoxido and μ1,1-azido bridges with terminal octahedral Co(III) centres, the central Co(II) is bonded with two mutually trans-oxygen atoms of water molecules. Thus the cis-trans configuration of the central Co(II) is solvent dependent. In complex 3, the two terminal octahedral Co(III)N2O4 centers coordinate to the central penta-coordinated Co(II) ion through double phenoxido bridges along with the nitrogen atom of a terminal azido ligand. In addition, the two terminal Co(III) are connected through a μ1,3-azido bridge that participates in pnicogen bonding interactions (intermolecular N-N interaction) as an acceptor. Both the cis and trans isomeric forms of 1 and 2 have been optimized using density functional theory (DFT) calculations and it is found that the cis configuration is energetically more favorable than the trans one. However, the trans configuration of 2 is stabilized by the hydrogen bonding network involving a water dimer. The pnicogen bonding interactions have been demonstrated using MEP surfaces and CSD search which support the counter

  20. Graphical linking of MO multicenter bond index and VB structures. II-5-c rings and 6-c heterocyclic rings

    CERN Document Server

    Bollini, C G; Giambiagi, M

    2001-01-01

    Through the graphical method proposed it is possible to set a link between an MO multicenter bond index and VB structures. The value of the index depends on the order of the atoms involved if they are more than three. For 5-c rings three basic structures are required; the eventually different values are 12. Unlike the 6-c case it may happen that different pairs of basic structures are used to build the same polygon. For the 6-c rings including heteroatoms the original degeneracy of benzene splits leading eventually to 60 different I sub r sub i sub n sub g values.

  1. The crystal and molecular structure of cyclopentadienyltin(II) chloride. The bonding of the cyclopentadienyl group in tin(II) compounds

    NARCIS (Netherlands)

    Bos, K.D.; Bulten, E.J.; Noltes, J.G.; Spek, A.L.

    1975-01-01

    Abstract The crystal and molecular structure of cyclopentadienyltin(II) chloride has been determined from three-dimensional X-ray data. The crystals are orthorhombic, space group Pc21n. The unit cell, of dimensions a = 5.711(5), b = 6.225(5), c = 17.24(2) Å, contains four molecules. The structure

  2. Hydrogen bond interactions of the pheophytin electron acceptor and its radical anion in photosystem II as revealed by Fourier transform infrared difference spectroscopy.

    Science.gov (United States)

    Shibuya, Yuichi; Takahashi, Ryouta; Okubo, Tatsunori; Suzuki, Hiroyuki; Sugiura, Miwa; Noguchi, Takumi

    2010-01-26

    The primary electron acceptor pheophytin (Pheo(D1)) plays a crucial role in regulation of forward and backward electron transfer in photosystem II (PSII). It is known that some cyanobacteria control the Pheo(D1) potential in high-light acclimation by exchanging the D1 proteins from different copies of the psbA genes. To clarify the mechanism of the potential control of Pheo(D1), we studied the hydrogen bond interactions of Pheo(D1) in the neutral and anionic states using light-induced Fourier transform infrared (FTIR) difference spectroscopy. FTIR difference spectra of Pheo(D1) upon its photoreduction were obtained using three different PSII preparations, PSII core complexes from Thermosynechococcus elongatus possessing PsbA1 as a D1 subunit (PSII-PsbA1), those with PsbA3 (PSII-PsbA3), and PSII membranes from spinach. The D1-Gln130 side chain, which is hydrogen bonded to the 13(1)-keto C=O group of Pheo(D1) in PSII-PsbA1, is replaced by Glu in PSII-PsbA3 and spinach PSII. The spectrum of PSII-PsbA1 exhibited 13(1)-keto C=O bands at 1682 and 1605 cm(-1) in neutral Pheo(D1) and its anion, respectively, while the corresponding bands were observed at frequencies lower by 1-3 and 18-19 cm(-1), respectively, in the latter two preparations. This larger frequency shift in Pheo(D1)(-) than Pheo(D1) by the change of the hydrogen bond donor was well reproduced by density functional theory (DFT) calculations for the Pheo models hydrogen bonded with acetamide and acetic acid. The DFT calculations also exhibited a higher redox potential for Pheo reduction in the model with acetic acid than that with acetamide, consistent with previous observations for the D1-Gln130Glu mutant of Synechocystis. It is thus concluded that a stronger hydrogen bond effect on the Pheo(-) anion than the neutral Pheo causes the shift in the redox potential, which is utilized in the photoprotection mechanism of PSII.

  3. Novel flexible frameworks of porous cobalt(II) coordination polymers that show selective guest adsorption based on the switching of hydrogen-bond pairs of amide groups.

    Science.gov (United States)

    Uemura, Kazuhiro; Kitagawa, Susumu; Kondo, Mitsuru; Fukui, Kôichi; Kitaura, Ryo; Chang, Ho-Chol; Mizutani, Tadashi

    2002-08-16

    Four porous crystalline coordination polymers with two-dimensional frameworks of a double-edged axe-shaped motif, [[Co(NCS)(2)(3-pia)(2)] x 2 EtOH.11 H(2)O](n) (1 a), [[Co(NCS)(2)(3-pia)(2)] x 4 Me(2)CO](n) (3 a), [[Co(NCS)(2)(3-pia)(2)] x 4T HF](n) (3 b) and [[Co(NCS)(2)(3-pna)(2)](n)] (5), have been synthesized by the reaction of cobalt(II) thiocyanate with N-(3-pyridyl)isonicotinamide (3-pia) or N-(3-pyridyl)nicotinamide (3-pna). X-ray crystallographic characterization reveals that adjacent layers are stacked such that channels are created, except in 5. The channels form a hydrogen-bonded interior for guest molecules; in practice, 1 a contains ethanol and water molecules as guests in the channels with hydrogen bonds, whereas 3 b (3 a) contains tetrahydrofuran (acetone) molecules. In 1 a, the "double-edged axe-shaped" motifs in adjacent sheets are not located over the top of each other, while the motifs in 3 b stack so perfectly as to overlap each other in an edge-to-edge fashion. This subtle change in the three-dimensional framework is associated with the template effect of the guests. Compound 5 has no guest molecules and, therefore, the amide groups in one sheet are used for hydrogen-bonding links with adjacent sheets. Removal of the guest molecules from 1 a and 3 b (3 a) causes a structural conversion accompanied by a color change. Pink 1 a cannot retain its original framework and changes into a blue amorphous compound. On the other hand, the framework of pink 3 b (3 a) is transformed to a new crystalline framework of violet 4. Interestingly, 4 reverts to the original pink crystals of 3 b (3 a) when it is exposed to THF (or acetone) vapor. Spectroscopic measurements (visible, EPR, and IR) provide a clue to the crystal-to-crystal transformation; on removal of the guests, the amide groups are used to form the beta sheet-type hydrogen bonding between the sheets, and thus the framework withstands significant stress on removal of guest molecules. This mechanism is

  4. Evidence-based concepts and procedures for bonded inlays and onlays. Part II. Guidelines for cavity preparation and restoration fabrication.

    Science.gov (United States)

    Rocca, Giovanni Tommaso; Rizcalla, Nicolas; Krejci, Ivo; Dietschi, Didier

    2015-01-01

    The second part of this article series presents an evidence-based update of clinical protocols and procedures for cavity preparation and restoration selection for bonded inlays and onlays. More than ever, tissue conservation dictates preparation concepts, even though some minimal dimensions still have to be considered for all restorative materials. In cases of severe bruxism or tooth fragilization, CAD/CAM composite resins or pressed CAD/CAM lithium disilicate glass ceramics are often recommended, although this choice relies mainly on scarce in vitro research as there is still a lack of medium- to long-term clinical evidence. The decision about whether or not to cover a cusp can only be made after a multifactorial analysis, which includes cavity dimensions and the resulting tooth biomechanical status, as well as occlusal and esthetic factors. The clinical impact of the modern treatment concepts that were outlined in the previous article - Dual Bonding (DB)/Immediate Dentin Sealing (IDS), Cavity Design Optimization (CDO), and Cervical Margins Relocation (CMR) - are described in detail in this article and discussed in light of existing clinical and scientific evidence for simpler, more predictable, and more durable results. Despite the wide choice of restorative materials (composite resin or ceramic) and techniques (classical or CAD/CAM), the cavity for an indirect restoration should meet five objective criteria before the impression.

  5. Novel tridentate diamino organomanganese(II) complexes as homogeneous catalysts in manganese(II)/copper(I) catalyzed carbon-carbon bond forming reactions

    NARCIS (Netherlands)

    Koten, G. van; Donkervoort, J.G.; Vicario, J.L.; Jastrzebski, J.T.B.H.; Gossage, R.A.; Cahiez, G.

    1998-01-01

    The new, paramagnetic arylmanganese(II) complex Li[MnCl2(NCN)] (2, NCN [C6H3(CH2NMe2)2-2,6]−) has been obtained in high yield from the reaction of MnCl2 and [Li(NCN)]2 in a 2:1 molar ratio. In THF solution, 2 is likely an ionic species [Li(THF)n] [MnCl2(NCN)] (molecular weight determination and

  6. 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

  7. A strategy of utilizing Zn(II) as metallic pivot in room temperature ionic liquid to prepare molecularly imprinted polymers for compound with intramolecular hydrogen bonds.

    Science.gov (United States)

    Sun, Ya Kun; Jia, Man; Yang, Jian; Huang, Yan-Ping; Liu, Zhao-Sheng; Aisa, Haji Akber

    2018-01-01

    A method of preparing molecularly imprinted polymers (MIPs) with Zn(II) as a metallic pivot was adopted to solve the problem of imprinting compound with intramolecular hydrogen bonds by forming stronger coordination binding interaction among the template-functional monomer-Zn2+ complex. A ternary porogenic system including dimethyl sulfoxide, dimethylformamide, and room temperature ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate was employed to fabricate imprinted monolith with high porosity and good flow-through properties, in which chicoric acid (CA), zinc acetate, 4-vinylpyridine (4-VP), and ethylene glycol dimethacrylate (EDMA) was the template, metallic ion, functional monomer, as well as crosslinker, respectively. The influence of polymerization factors including the 4-VP-CA ratio, monomer-crosslinker ratio, template-Zn2+ ratio on imprinting factors was systematically investigated. When the ratio of 4-VP to CA was 24:1, the greatest IF value (24.81) was achieved on the CA-MIP prepared with zinc acetate. In addition, off-line SPE with the optimal MIPs monolith led to high purity of CA (98.0% ± 0.5%) from extraction of Cichorium intybus L. roots with the recovery of 77.5% ± 2.5% (n = 6). As a conclusion, the strategy of introducing metal ions as metal pivot to prepare MIPs was a powerful method for the MIPs synthesis to the template molecules with intramolecular hydrogen bonds.

  8. Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry.

    Science.gov (United States)

    Manivasagam, Sivabalan; Laury, Marie L; Wilson, Angela K

    2015-07-02

    The relativistic-pseudopotential correlation consistent composite approach (rp-ccCA) was used to determine the enthalpy of formation (ΔHf) of 24 first row (3d) transition metal compounds. The rp-ccCA-derived ΔHf's were compared to ΔHf's previously obtained with an all-electron composite method for transition metals (ccCA-TM). For the 3d metal systems, rp-ccCA achieves transition metal accuracy, within 3 kcal/mol of reliable experimental data, overall. By utilizing pseudopotentials within the rp-ccCA methodology, we observed a significant computational time savings (53%) in comparison to the all-electron basis sets employed within ccCA-TM. With the proven reliability and accuracy of rp-ccCA, the methodology was employed to construct a calibration set of 210 second-row (4d) transition metal compounds and their ΔHf's. The 4d calibration set is referred to as 4dHf-210. Within the 4dHf-210 set, there were 61 molecules with available experimental data. The average experimental uncertainty was 4.05 kcal/mol and the mean absolute deviation of rp-ccCA was 3.64 kcal/mol, excluding outliers (10 total). This study provides a large set of energetics that can be used to gauge existing and future computational methodologies and to aid experimentalists in reaction design.

  9. One-Dimensional Hydrogen-Bonded Infinite Chain from Nickel(II Tetraaza Macrocyclic Complex and 1,2-Cyclopentanedicarboxylate Ligand

    Directory of Open Access Journals (Sweden)

    Ki-Young Choi

    2011-04-01

    Full Text Available The reaction of [Ni(L]Cl2·2H2O (L = 3,14-dimethyl-2,6,13,17-tetraazatricyclo [14,4,01.18,07.12]docosane with trans-1,2-cyclopentanedicarboxylic acid (H2-cpdc yields a 1D hydrogen-bonded infinite chain with formula [Ni(L(H-cpdc-2] (1. This complex has been characterized by X-ray crystallography, spectroscopy and cyclic voltammetry. The crystal structure of 1 exhibits a distorted octahedral geometry about Ni atom with four nitrogen atoms of the macrocycle and two oxygen atoms of the H-cpdc- ligand at the axial position. Compound 1 crystallizes in the monoclinic system P21/c with a = 8.7429(17, b = 10.488(2, c = 18.929(4 Å, β = 91.82(2, V = 1734.8(6 Å3, Z = 2. Electronic spectrum of 1 reveals a high-spin octahedral environment. Cyclic voltammetry of 1 undergoes two waves of a one-electron transfer corresponding to NiII/NiIII and NiII/NiI processes.

  10. Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches.

    Science.gov (United States)

    Vologzhanina, Anna V; Kats, Svitlana V; Penkova, Larisa V; Pavlenko, Vadim A; Efimov, Nikolay N; Minin, Vadim V; Eremenko, Igor L

    2015-10-01

    Interaction of 1-(1H-pyrazol-5-yl)ethanone oxime (H2PzOx) with copper(II) chloride in the presence of pyridine afforded a binuclear discrete [Cu2(HPzOx)2Cl2py2] complex, which was characterized by Fourier transform-IR and electron paramagnetic resonance (EPR) spectra, magnetochemistry and high-resolution X-ray diffraction experiments. Multipole refinement of X-ray diffraction data and density-functional theory (DFT) calculations of an isolated molecule allowed charge and spin distributions to be obtained for this compound. Magnetochemistry data, EPR spectra and DFT calculations of an isolated molecule show antiferromagnetic coupling between copper(II) ions. The spin distribution suggests an exchange pathway via the bridging pyrazole ring in the equatorial plane of the CuN4Cl coordination polyhedron, thus providing support for the classical superexchange mechanism; the calculated value of the magnetic coupling constant -2J is equal to 220 cm(-1), which compares well with the experimental value of 203 ± 2 cm(-1). Chemical connectivity was derived by Bader's 'quantum theory of atoms in molecules' and compared with Voronoi tessellation and Hirshfeld surface representations of crystal space. All methodologies gave a similar qualitative and semi-quantitative description of intra- and intermolecular connectivity.

  11. Interplay of bifurcated hydrogen bonds in making of inclusion/pseudo-inclusion complexes of Ni(II), Cu(II) and Zn(II) of a salophen type ligand: Crystal structures and spectral aspects

    Science.gov (United States)

    Ambili, K. U.; Sithambaresan, M.; Kurup, M. R. Prathapachandra

    2017-04-01

    Three novel photoluminescent materials were synthesized by treating Ni(II), Cu(II) and Zn(II) acetate salts with a Schiff base prepared from 3-ethoxysalicylaldehyde and 2-aminobenzylamine. Among the prepared complexes, Ni(II) and Cu(II) complexes are inclusion compounds while Zn(II) complex is a pseudo-inclusion compound. They were characterized by elemental analysis, IR, UV-visible and EPR spectra. Single crystal XRD studies of these complexes suggest that Ni(II) and Cu(II) are in a distorted square planar environment while the spatial arrangement of donor atoms in Zn(II) complex is best described as distorted square based pyramid although significant distortion towards trigonal bipyramid is noticed. Stabilized crystal packing of the complexes is established via supramolecular interactions. The metal chelate rings as the π system for C-H···π interactions found in Cu(II) and Zn(II) complexes explicit the concept of metalloaromaticity. TG-DTG studies reveal that all the complexes are thermally stable. Both ligand and complexes exhibit intense photoluminescence in near UV region. However, Zn(II) complex giving an intense blue-green emission spectrum at maximum wavelength of 518 nm with shoulder peaks, could be used for optoelectronic applications.

  12. The encapsulation of ferrocyanide by copper(II) complexes of tripodal tetradentate ligands. Novel H-bonding networks incorporating heptanuclear and pentanuclear heterometallic assemblies.

    Science.gov (United States)

    Parker, R J; Spiccia, L; Batten, S R; Cashion, J D; Fallon, G D

    2001-08-27

    Substitution of the weakly binding aqua ligand in [Cu(tren)OH2](2+) and [Cu(tpa)OH2](2+) (tren = tris(2-aminoethyl)amine; tpa = tris(2-pyridylmethyl)amine) by a cyano ligand on ferricyanide results in the assembly of heteropolynuclear cations around the cyanometalate core. In water, the reduction of the Fe(III) core to Fe(II) generates complexes that feature heteropolycations in which ferrocyanide is encapsulated by the Cu(II) moieties: [(Cu(tpa)CN)6Fe][ClO4]8-3H2O 1, [(Cu(tren)CN)6Fe][ClO4]8-10H2O 2, [(Cu(tren)CN)6Fe][Fe(CN)6]2[ClO4]2-15.8H2O 3, and [(Cu(tren)CN)6Fe][(Cu(tren)CN)4Fe(CN)2][Fe(CN)6)]4-6DMSO-21H2O 4. The formation of discrete molecules, in preference to extended networks or polymeric structures, has been encouraged through the use of branched tetradentate ligands in conjunction with copper(II), a metal center with the propensity to form five-coordinate complexes. Complex 3 crystallizes in the monoclinic space group P2(1)/c (#14) with a = 14.8674(10), b = 25.9587(10), c = 27.5617(10) A, beta = 100.8300(10) degrees, and Z = 4, and it is comprised of almost spherical heptanuclear cations, [(Cu(tren)CN)6Fe](8+), whose charge is balanced by two ferricyanide and two perchlorate counteranions. Complex 4 crystallizes in the triclinic space group P1 (# 1) with a = 14.8094(8), b = 17.3901(7), c = 21.1565(11) A, alpha = 110.750(3), beta = 90.206(2), gamma = 112.754(3) degrees, and Z = 1, and it is comprised of the heptanuclear [(Cu(tren)CN)6Fe](8+) cation and pentanuclear [(Cu(tren)CN)4Fe(CN)2](4+) cation, whose terminal cyano ligands are oriented trans to each other. The charge is balanced exclusively by ferricyanide counteranions. In both complexes, H-bonding interactions between hydrogens on primary amines of the tren ligand, terminal cyano groups of the ferricyanide counterions, and the solvent of crystallization generate intricate 3D H-bonding networks.

  13. Novel ruthenium(ii) complexes containing the N-phosphorylated iminophosphorane-phosphine ligand Ph(2)PCH(2)P{[double bond, length as m-dash]NP([double bond, length as m-dash]O)(OEt)(2)}Ph(2): a new coordination mode of its methanide anion.

    Science.gov (United States)

    Cadierno, Victorio; Díez, Josefina; García-Alvarez, Joaquín; Gimeno, José; Rubio-García, Javier

    2008-11-14

    The reactivity of complex [Ru(eta(6)-p-cymene)(kappa(3)P,N,O-Ph(2)PCH(2)P{[double bond, length as m-dash]NP([double bond, length as m-dash]O)(OEt)(2)}Ph(2))][SbF(6)](2) towards a variety of mono- and bidentate neutral ligands has been studied, allowing the high-yield synthesis of the novel half-sandwich Ru(ii) derivatives [Ru(eta(6)-p-cymene)(L)(kappa(2)P,O-Ph(2)PCH(2)P{[double bond, length as m-dash]NP([double bond, length as m-dash]O)(OEt)(2)}Ph(2))][SbF(6)](2) (L = N[triple bond, length as m-dash]CMe , N[triple bond, length as m-dash]CEt , PMe(3), PMe(2)Ph , PMePh(2), PPh(3), P(OMe)(3), P(OEt)(3), P(OPh)(3), py , kappa(1)P-dppm , kappa(1)P-dppe ), as well as the octahedral species [Ru(Ninsertion markN)(2)(kappa(2)P,O-Ph(2)PCH(2)P{[double bond, length as m-dash]NP([double bond, length as m-dash]O)(OEt)(2)}Ph(2))][SbF(6)](2) (Ninsertion markN = bipy , phen ). Deprotonation of complexes ,, upon treatment with an excess of NaOH in CH(2)Cl(2), generates the monocationic derivatives [Ru(Ninsertion markN)(2)(kappa(2)P,N-Ph(2)PC(H)[double bond, length as m-dash]P{NP([double bond, length as m-dash]O)(OEt)(2)}Ph(2))][Cl] (Ninsertion markN = bipy , phen ) in which the methanide anion adopts an unprecedented kappa(2)P,N bidentate coordination mode. The structures of compounds , and have been determined by single-crystal X-ray diffraction methods.

  14. 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.

  15. Comparative full-band Monte Carlo study of Si and Ge with screened pseudopotential-based phonon scattering rates

    Science.gov (United States)

    Nguyen, Phuong Hoa; Hofmann, Karl R.; Paasch, Gernot

    2003-07-01

    In a previous article [J. Appl. Phys. 92, 5359 (2002)], we presented a combination of a full-band Monte Carlo method using an advanced band structure and a variable Brillouin zone discretization, with phonon scattering rates based on the screened pseudopotential considering the positions of the atoms in the elementary cell. To make the method suitable for sufficiently fast applications, such as device simulations, the simplest wave number dependent approximation was introduced. It contains an average of the cell structure factor, and only two fit parameters: The acoustic and the optical deformation potentials. As the pseudopotential, the Ashcroft model potential is chosen, and screening is taken into account using the Lindhard dielectric function. In the present article, based on the study of the influence of the two deformation potentials on the electron and hole drift velocities in Si and Ge, we show how to select the deformation potentials. Depending on the targeted agreement with experimental results, the pairs of deformation potentials for electrons and holes can be used uniformly for a wide temperature range or separately for different temperatures. For Ge, we achieve remarkable quantitative agreement with the temperature, field, and orientation dependencies of experimental electron and hole drift velocities in the wide temperature range from 77 to 300 K with a single set of the two deformations potentials for each carrier type. A detailed comparative simulation of the transport properties in Ge and Si at different temperatures is presented which is comprised of the steady-state dependence of the drift velocity on the electric field, the low-field mobility, and transient transport. Peculiarities of the drift velocity-field dependencies, such as the anisotropy, and a negative differential mobility are discussed in terms of the different band structures in connection with the field dependence of the simulated distribution functions. For doped materials, ionized

  16. Novel mixed anion [trans-Pt(C[triple bond, length as m-dash]CTol)(2)(CN)(2)](2-) as a building block of new luminescent Pt(II)-Tl(I) and Pt(II)-Pb(II) coordination polymers.

    Science.gov (United States)

    Berenguer, Jesús R; Fernández, Julio; Lalinde, Elena; Sánchez, Sergio

    2012-05-22

    A new class of heteroleptic blue emitter anion, [trans-Pt(C[triple bond, length as m-dash]CTol)(2)(CN)(2)](2-), has been prepared and successfully used in the assembling of luminescent supramolecular heterometallic PtTl(2) and PtPb(2) species.

  17. Unusual Ligand Isomerization Dictated by Coordination Requirements of the Metal Ion: A Double-Bond Shift in Cu(II)-Assisted Template Condensation between Diacetylpyridine and a Tripodal Tetramine.

    Science.gov (United States)

    Rybak-Akimova, Elena V.; Nazarenko, Alexander Y.; Silchenko, Svetlana S.

    1999-06-14

    This paper reports a new effect in template-directed Schiff base condensation, a "fine-tuning" of the macrocyclic structure in accordance with the precise coordination requirements of the metal ion. The nature of the metal template determines the outcome of Schiff base condensation between a difunctional carbonyl component (2,6-diacetylpyridine) and a trifunctional amine component (tris(3-aminopropyl)amine, trpn). Both Cu(II) and Ni(II) facilitate [1 + 1] condensation with the formation of macrocyclic products in 50-60% yield, but single-crystal X-ray diffraction reveals that the chemical structure of the major product is metal-ion dependent. In the nickel(II) complex [Ni(L(sym))](2+), the C=N double bonds are conjugated with the pyridine ring, as expected from the structure of the starting diacetylpyridine. In contrast, the copper(II) ion caused isomerization of the macrocyclic ligand, with one of the C=N double bonds migrating into the initially saturated six-membered chelate ring forming [Cu(L(asym))](2+). The second product isolated, in small quantities, from the copper(II)-templated condensation has been characterized as an isomeric symmetric macrocycle [Cu(L(sym))](2+). In the case of the zinc(II) template, no macrocyclic product has been isolated; instead, a zinc(II) complex of the starting tetramine, Zn(trpn)Cl(2).2H(2)O, was recovered and structurally characterized. An unusual double-bond migration in the course of Cu(II)-directed template condensation is governed by the coordination requirements of the central metal ion. The asymmetric ligand isomer is more flexible than its symmetric counterpart and can therefore better accommodate the five-coordinate central metal ion. This effect is more pronounced for the copper(II) complex than for the nickel(II) complex, because of shorter in-plane M-N distances in the former, as follows from the X-ray structure determination. The position of the double bond in the macrocyclic ring influences the spectral properties

  18. Self-Assembly of a 1D Hydrogen-Bonded Polymer from a Hexamethyltetraaza Macrocyclic Nickel(II Complex and Isophthalic Acid

    Directory of Open Access Journals (Sweden)

    In-Taek Lim

    2013-06-01

    Full Text Available The compound [Ni(L(isoph2][Ni(L]·8H2O (1; L = C-meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane; H2-isoph = isophthalic acid has been synthesized and structurally characterized. Complex 1 exhibits a geometrically symmetric core with a {4/6} coordination number set. The coordination environment around the Ni(1 ion is a distorted octahedron, while the geometry around the four-coordinate Ni(2 is depicted as square planar in 1D hydrogen-bonded infinite chain. The compound crystallizes in the triclinic system P-1 with a = 8.602(2, b = 10.684(7, c = 16.550(3 Å, a = 91.04(4, b = 94.09(2, g = 111.09(4°, V = 1413.9(10 Å3, Z = 1. The cyclic voltammogram of 1 undergoes one-electron wave corresponding to NiII/NiI process. The electronic spectra, electrochemical and TGA behavior of the complex are significantly affected by the nature of the hexamethyltetraaza macrocycle and the axial isoph2− ligand.

  19. 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.

  20. Orbital-free ab initio molecular dynamics study of the free liquid surface of Sn. From pseudopotential generation to structural and dynamic properties

    Science.gov (United States)

    Gonzalez Del Rio, Beatriz; Gonzalez Tesedo, Luis Enrique

    We report results of an orbital-free ab initio molecular dynamics (OF-AIMD) study of the free liquid surface of Sn at 1000 K. A key ingredient in the OF-AIMD method is the local ionic pseudopotential describing the ions-valence electrons interaction. We have developed a force-matching method to derive a local ionic pseudopotential suitable to account for a rapidly varying density system, such as in a free liquid surface. We obtain very good results for several structural properties. We have also studied the evolution of some dynamical properties when going from the central region (where the system behaves like the bulk liquid) towards the free liquid surface. We aknowledge the spanish MSI (Project FIS2012-33126) and the University of Valladolid for the provision of a PhD grant.

  1. Numerical investigation of the pseudopotential lattice Boltzmann modeling of liquid-vapor for multi-phase flows

    Science.gov (United States)

    Nemati, Maedeh; Shateri Najaf Abady, Ali Reza; Toghraie, Davood; Karimipour, Arash

    2018-01-01

    The incorporation of different equations of state into single-component multiphase lattice Boltzmann model is considered in this paper. The original pseudopotential model is first detailed, and several cubic equations of state, the Redlich-Kwong, Redlich-Kwong-Soave, and Peng-Robinson are then incorporated into the lattice Boltzmann model. A comparison of the numerical simulation achievements on the basis of density ratios and spurious currents is used for presentation of the details of phase separation in these non-ideal single-component systems. The paper demonstrates that the scheme for the inter-particle interaction force term as well as the force term incorporation method matters to achieve more accurate and stable results. The velocity shifting method is demonstrated as the force term incorporation method, among many, with accuracy and stability results. Kupershtokh scheme also makes it possible to achieve large density ratio (up to 104) and to reproduce the coexistence curve with high accuracy. Significant reduction of the spurious currents at vapor-liquid interface is another observation. High-density ratio and spurious current reduction resulted from the Redlich-Kwong-Soave and Peng-Robinson EOSs, in higher accordance with the Maxwell construction results.

  2. Orbital free ab initio simulations of liquid alkaline earth metals: from pseudopotential construction to structural and dynamic properties.

    Science.gov (United States)

    Rio, Beatriz G del; González, Luis E

    2014-11-19

    We have performed a comprehensive study of the properties of liquid Be, Ca and Ba, through the use of orbital free ab initio simulations. To this end we have developed a force-matching method to construct the necessary local pseudopotentials from standard ab initio calculations. The structural magnitudes are analyzed, including the average and local structures and the dynamic properties are studied. We find several common features, like an asymmetric second peak in the structure factor, a large amount of local structures with five-fold symmetry, a quasi-universal behaviour of the single-particle dynamic properties and a large degree of positive dispersion in the propagation of collective density fluctuations, whose damping is dictated by slow thermal relaxations and fast viscoelastic ones. Some peculiarities in the dynamic properties are however observed, like a very high sound velocity and a large violation of the Stokes-Einstein relation for Be, or an extremely high positive dispersion and a large slope in the dispersion relation of shear waves at the onset of the wavevector region where they are supported for Ba.

  3. 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.

  4. Water-Soluble Fe(II)−H2O Complex with a Weak O−H Bond Transfers a Hydrogen Atom via an Observable Monomeric Fe(III)−OH

    Science.gov (United States)

    Brines, Lisa M.; Coggins, Michael K.; Poon, Penny Chaau Yan; Toledo, Santiago; Kaminsky, Werner; Kirk, Martin L.

    2015-01-01

    Understanding the metal ion properties that favor O−H bond formation versus cleavage should facilitate the development of catalysts tailored to promote a specific reaction, e.g., C−H activation or H2O oxidation. The first step in H2O oxidation involves the endothermic cleavage of a strong O−H bond (BDFE = 122.7 kcal/mol), promoted by binding the H2O to a metal ion, and by coupling electron transfer to proton transfer (PCET). This study focuses on details regarding how a metal ion’s electronic structure and ligand environment can tune the energetics of M(HO−H) bond cleavage. The synthesis and characterization of an Fe(II)−H2O complex, 1, that undergoes PCET in H2O to afford a rare example of a monomeric Fe(III)−OH, 7, is described. High-spin 7 is also reproducibly generated via the addition of H2O to {[FeIII(OMe2N4(tren))]2-(µ-O)}2+ (8). The O−H bond BDFE of Fe(II)−H2O (1) (68.6 kcal/mol) is calculated using linear fits to its Pourbaix diagram and shown to be 54.1 kcal/mol less than that of H2O and 10.9 kcal/mol less than that of [Fe(II)(H2O)6]2+. The O−H bond of 1 is noticeably weaker than the majority of reported Mn+(HxO−H) (M = Mn, Fe; n+ = 2+, 3+; x = 0, 1) complexes. Consistent with their relative BDFEs, Fe(II)−H2O (1) is found to donate a H atom to TEMPO•, whereas the majority of previously reported Mn+−O(H) complexes, including [MnIII(SMe2N4(tren))(OH)]+ (2), have been shown to abstract H atoms from TEMPOH. Factors responsible for the weaker O−H bond of 1, such as differences in the electron-donating properties of the ligand, metal ion Lewis acidity, and electronic structure, are discussed. PMID:25611075

  5. Water-soluble Fe(II)-H2O complex with a weak O-H bond transfers a hydrogen atom via an observable monomeric Fe(III)-OH.

    Science.gov (United States)

    Brines, Lisa M; Coggins, Michael K; Poon, Penny Chaau Yan; Toledo, Santiago; Kaminsky, Werner; Kirk, Martin L; Kovacs, Julie A

    2015-02-18

    Understanding the metal ion properties that favor O-H bond formation versus cleavage should facilitate the development of catalysts tailored to promote a specific reaction, e.g., C-H activation or H2O oxidation. The first step in H2O oxidation involves the endothermic cleavage of a strong O-H bond (BDFE = 122.7 kcal/mol), promoted by binding the H2O to a metal ion, and by coupling electron transfer to proton transfer (PCET). This study focuses on details regarding how a metal ion's electronic structure and ligand environment can tune the energetics of M(HO-H) bond cleavage. The synthesis and characterization of an Fe(II)-H2O complex, 1, that undergoes PCET in H2O to afford a rare example of a monomeric Fe(III)-OH, 7, is described. High-spin 7 is also reproducibly generated via the addition of H2O to {[Fe(III)(O(Me2)N4(tren))]2-(μ-O)}(2+) (8). The O-H bond BDFE of Fe(II)-H2O (1) (68.6 kcal/mol) is calculated using linear fits to its Pourbaix diagram and shown to be 54.1 kcal/mol less than that of H2O and 10.9 kcal/mol less than that of [Fe(II)(H2O)6](2+). The O-H bond of 1 is noticeably weaker than the majority of reported M(n+)(HxO-H) (M = Mn, Fe; n+ = 2+, 3+; x = 0, 1) complexes. Consistent with their relative BDFEs, Fe(II)-H2O (1) is found to donate a H atom to TEMPO(•), whereas the majority of previously reported M(n+)-O(H) complexes, including [Mn(III)(S(Me2)N4(tren))(OH)](+) (2), have been shown to abstract H atoms from TEMPOH. Factors responsible for the weaker O-H bond of 1, such as differences in the electron-donating properties of the ligand, metal ion Lewis acidity, and electronic structure, are discussed.

  6. Indirect versus direct bonding--a shear bond strength comparison: an in vitro study.

    Science.gov (United States)

    Swetha, M; Pai, Vinaya S; Sanjay, N; Nandini, S

    2011-07-01

    The process of bonding orthodontic appliances to the enamel surface of the teeth has come to the forefront as a major improvement in bonding techniques. The purpose of this study is to compare the shear bond strength of stainless steel orthodontic brackets bonded using conventional direct bonding and indirect bonding as described by Thomas. Forty sound human premolars were divided into two groups of 20 each. Group I samples were bonded directly on the tooth surface using concise two paste adhesive system after etching and drying. Group II samples were bonded indirectly on the tooth surface according to Thomas indirect bonding technique using concise two paste adhesive system. The stored specimen was tested for shear bond strength in an Instron universal testing machine at a crosshead speed of 0.5 mm/minute. Data obtained were subjected to statistical analysis. The results showed that there was no statistically significant difference in the shear bond strength between direct and indirect bonding techniques. Chi-square test showed that there were significant differences among the adhesive remnant index scores between direct and indirect bonding groups. In vitro shear bond strength comparison between direct and indirect-bonded attachments showed no significant difference between the two groups. Bond strength obtained with Thomas indirect bonding technique was comparable with direct bonding technique. Thomas indirect bonding technique can be used for bonding of the posterior teeth, where the risk of moisture contamination is high during bonding.

  7. NMR studies of active-site properties of human carbonic anhydrase II by using (15) N-labeled 4-methylimidazole as a local probe and histidine hydrogen-bond correlations.

    Science.gov (United States)

    Shenderovich, Ilya G; Lesnichin, Stepan B; Tu, Chingkuang; Silverman, David N; Tolstoy, Peter M; Denisov, Gleb S; Limbach, Hans-Heinrich

    2015-02-09

    By using a combination of liquid and solid-state NMR spectroscopy, (15) N-labeled 4-methylimidazole (4-MI) as a local probe of the environment has been studied: 1) in the polar, wet Freon CDF3 /CDF2 Cl down to 130 K, 2) in water at pH 12, and 3) in solid samples of the mutant H64A of human carbonic anhydrase II (HCA II). In the latter, the active-site His64 residue is replaced by alanine; the catalytic activity is, however, rescued by the presence of 4-MI. For the Freon solution, it is demonstrated that addition of water molecules not only catalyzes proton tautomerism but also lifts its quasidegeneracy. The possible hydrogen-bond clusters formed and the mechanism of the tautomerism are discussed. Information about the imidazole hydrogen-bond geometries is obtained by establishing a correlation between published (1) H and (15) N chemical shifts of the imidazole rings of histidines in proteins. This correlation is useful to distinguish histidines embedded in the interior of proteins and those at the surface, embedded in water. Moreover, evidence is obtained that the hydrogen-bond geometries of His64 in the active site of HCA II and of 4-MI in H64A HCA II are similar. Finally, the degeneracy of the rapid tautomerism of the neutral imidazole ring His64 reported by Shimahara et al. (J. Biol. Chem.- 2007, 282, 9646) can be explained with a wet, polar, nonaqueous active-site conformation in the inward conformation, similar to the properties of 4-MI in the Freon solution. The biological implications for the enzyme mechanism are discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Eight-year randomized clinical evaluation of Class II nanohybrid resin composite restorations bonded with a one-step self-etch or a two-step etch-and-rinse adhesive

    DEFF Research Database (Denmark)

    van Dijken, Jan WV; Pallesen, Ulla

    2015-01-01

    Objectives: The aimof this study is to observe the durability of Class II nanohybrid resin composite restorations, placed with two different adhesive systems, in an 8-year follow-up. Methods: Seventy-eight participants received at random at least two Class II restorations of the ormocer-based nan......Objectives: The aimof this study is to observe the durability of Class II nanohybrid resin composite restorations, placed with two different adhesive systems, in an 8-year follow-up. Methods: Seventy-eight participants received at random at least two Class II restorations of the ormocer......-based nanohybrid resin composite (Ceram X) bonded with either a one-step self-etch adhesive (Xeno III) or a control two-step etch-and-rinse adhesive (Excite). The 165 restorations were evaluated using slightly modified United States Public Health Services (USPHS) criteria at baseline and then yearly during 8 years...... and no significant difference in overall clinical performance between the two adhesives. Fracture was the main reason for failure. Clinical relevance: The one-step self-etch adhesive showed a good long-term clinical effectiveness in combination with the nanohybrid resin composite in Class II restorations....

  9. 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.

  10. Kinetics and mechanism for reversible chloride transfer between mercury(II) and square-planar platinum(II) chloro ammine, aqua, and sulfoxide complexes. Stabilities, spectra, and reactivities of transient metal-metal bonded platinum-mercury adducts.

    Science.gov (United States)

    Gröning, O; Sargeson, A M; Deeth, R J; Elding, L I

    2000-09-18

    The Hg2+aq- and HgCl+aq-assisted aquations of [PtCl4]2- (1), [PtCl3(H2O)]- (2), cis-[PtCl2(H2O)2] (3), trans-[PtCl2(H2O)2] (4), [PtCl(H2O)3]+ (5), [PtCl3Me2SO]- (6), trans-[PtCl2(H2O)Me2SO] (7), cis-[PtCl(H2O)2Me2SO]+ (8), trans-[PtCl(H2O)2M32SO]+ (9), trans-[PtCl2(NH3)2] (10), and cis-[PtCl2(NH3)2] (11) have been studied at 25.0 degrees C in a 1.00 M HClO4 medium buffered with chloride, using stopped-flow and conventional spectrophotometry. Saturation kinetics and instantaneous, large UV/vis spectral changes on mixing solutions of platinum complex and mercury are ascribed to formation of transient adducts between Hg2+ and several of the platinum complexes. Depending on the limiting rate constants, these adducts are observed for a few milliseconds to a few minutes. Thermodynamic and kinetics data together with the UV/vis spectral changes and DFT calculations indicate that their structures are characterized by axial coordination of Hg to Pt with remarkably short metal-metal bonds. Stability constants for the Hg2+ adducts with complexes 1-6, 10, and 11 are (2.1 +/- 0.4) x 10(4), (8 +/- 1) x 10(2), 94 +/- 6, 13 +/- 2, 5 +/- 2, 60 +/- 6, 387 +/- 2, and 190 +/- 3 M-1, respectively, whereas adduct formation with the sulfoxide complexes 7-9 is too weak to be observed. For analogous platinum(II) complexes, the stabilities of the Pt-Hg adducts increase in the order sulfoxide < aqua < ammine complex, reflecting a sensitivity to the pi-acid strength of the Pt ligands. Rate constants for chloride transfer from HgCl+ and HgCl2 to complexes 1-11 have been determined. Second-order rate constants for activation by Hg2+ are practically the same as those for activation by HgCl+ for each of the platinum complexes studied, yet resolved contributions for Hg2+ and HgCl+ reveal that the latter does not form dinuclear adducts of any significant stability. The overall experimental evidence is consistent with a mechanism in which the accumulated Pt(II)-Hg2+ adducts are not reactive

  11. How overdrying wood reduces its bonding to phenol-formaldehyde adhesives : a critical review of the literature. Part II, Chemical reactions

    Science.gov (United States)

    Alfred W. Christiansen

    1991-01-01

    Literature dealing with the effect of excessive drying (overdrying) on wood surface inactivation to bonding is reviewed in two parts and critically evaluated, primarily for phenolic adhesives. Part 1 of the review, published earlier, covers physical mechanisms that could contribute to surface inactivation. The principal physical mechanism is the migration to the...

  12. Constructions of a set of novel hydrogen-bonded supramolecules from reactions of cobalt(II) salt with bis(3,5-dimethylpyrazolyl)methane and different carboxylic acids

    Science.gov (United States)

    Li, Qiao-Yun; Tang, Xiao-Yan; Zhang, Wen-Hua; Wang, Jing; Ren, Zhi-Gang; Li, Hong-Xi; Zhang, Yong; Lang, Jian-Ping

    2008-05-01

    Reactions of CoX 2·6H 2O (X = Cl -, ClO 4-) with bis(3,5-dimethylpyrazolyl)methane (dmpzm) and formic acid, acetic acid, benzoic acid, salicylic acid, maleic acid, or fumaric acid under the presence of KOH solution produced a new family of Co(II)/dmpzm complexes, [Co(dmpzm) 2L]X· nH 2O ( 1: L = O 2CH, X = Cl, n = 2; 2: L = OAc, X = Cl, n = 3; 3: L = benzoate, X = ClO 4, n = 1/3; 4: L = salicylate, X = ClO 4, n = 1/3) and [Co 2(dmpzm) 4L](ClO 4) 2· nSolv ( 5: L = maleate, n = 3, Solv = H 2O; 6: L = fumarate, n = 2, Solv = MeOH). These compounds were structurally characterized by elemental analysis, IR spectroscopy, and single-crystal X-ray diffraction. Compounds 1- 4 are mononuclear while 5- 6 are binuclear. Each cobalt atom of 1- 6 is hexacoordinate, with a distorted octahedral CoN 4O 2 coordination geometry incorporating two N, N'-bidentate dmpzm ligands and one O, O'-bidentate carboxylate ligand. There are rich intra- and intermolecular hydrogen bonds in the crystals of 1- 6, thereby forming either 2D hydrogen-bonded networks ( 1 and 2) or 3D hydrogen-bonded networks ( 3- 6). In addition, the thermal behaviors of 1- 6 were also investigated.

  13. Synthesis, crystal structure and DFT studies of a Zinc(II) complex of 1,3-diaminopropane (Dap), [Zn(Dap)(NCS)2][Zn(Dap)(NCS)2]n. The additional stabilizing role of S⋯π chalcogen bond

    Science.gov (United States)

    Alotaibi, Mshari A.; Alharthi, Abdulrahman I.; Zierkiewicz, Wiktor; Akhtar, Muhammad; Tahir, Muhammad Nawaz; Mazhar, Muhammad; Isab, Anvarhusein A.; Ahmad, Saeed

    2017-04-01

    A zinc(II) complex of 1,3-diaminopropane (Dap), [Zn(Dap)(NCS)2][Zn(Dap)(NCS)2]n (1) has been prepared and characterized by elemental analysis, IR, 1H &13C NMR spectroscopy, and its crystal structure was determined by X-ray crystallography. The crystal structure of 1 consists of two types of molecules, a discrete monomer and a polymeric one. In the monomeric unit, the zinc atom is bound to one terminal Dap molecule and to two N-bound thiocyanate ions, while in the polymeric unit, Dap acts as a bridging ligand forming a linear chain. The Zn(II) ions in both assume a slightly distorted tetrahedral geometry. The structures of two systems: the [Zn(Dap)(NCS)2][Zn(Dap)(NCS)2]3 complex as a model of 1 and [Zn(Dap)(NCS)2]4 as a simple polymeric structure were optimized with the B3LYP-D3 method. The DFT results support that the experimentally determined structure (1) is more stable in comparison to a simple polymeric structure, [Zn(Dap)(NCS)2]n (2). The interaction energies (ΔE) for NCS anions obtained by B3LYP-D3 method are about -145 kcal mol-1, while the calculated ΔE values for neutral organic ligands are about twice smaller. The X-ray structure of 1 shows that the complex is stabilized mainly by hydrogen bonds. We also found that weak chalcogen bonds play an additional role in stabilization of compound 1. Some of the intermolecular S⋯N distances are smaller than the sum of the van der Waals radii of the corresponding atoms. To the best of our knowledge, this is the first study that shows the structure where the trivalent sulfur is involved in formation of a S⋯π chalcogen bond. The NBO and NCI analyses confirm the existence of this kind of interactions.

  14. 26 CFR 1.171-1 - Bond premium.

    Science.gov (United States)

    2010-04-01

    ... the bond may not exceed its fair market value immediately after the exchange. See paragraph (f... conversion option by comparing the market price of the convertible bond to the market prices of similar bonds... paragraph (e)(1)(ii) of this section, the holder's basis in the bond may not exceed its fair market value...

  15. Eight-year randomized clinical evaluation of Class II nanohybrid resin composite restorations bonded with a one-step self-etch or a two-step etch-and-rinse adhesive.

    Science.gov (United States)

    van Dijken, Jan W V; Pallesen, Ulla

    2015-07-01

    The aim of this study is to observe the durability of Class II nanohybrid resin composite restorations, placed with two different adhesive systems, in an 8-year follow-up. Seventy-eight participants received at random at least two Class II restorations of the ormocer-based nanohybrid resin composite (Ceram X) bonded with either a one-step self-etch adhesive (Xeno III) or a control two-step etch-and-rinse adhesive (Excite). The 165 restorations were evaluated using slightly modified United States Public Health Services (USPHS) criteria at baseline and then yearly during 8 years. One hundred and fifty-eight restorations were evaluated after 8 years. Three participants with five restorations (three Xeno III, two Excite) were registered as dropouts. Twenty-one failed restorations (13.3%) were observed during the follow-up. Twelve in the one-step self-etch adhesive group (13.5%) and nine in the two-step etch-and-rinse group (13.0%). This resulted in nonsignificant different annual failure rates of 1.69 and 1.63%, respectively. Fracture of restoration was the main reason for failure. Good clinical performance was shown during the 8-year evaluation and no significant difference in overall clinical performance between the two adhesives. Fracture was the main reason for failure. The one-step self-etch adhesive showed a good long-term clinical effectiveness in combination with the nanohybrid resin composite in Class II restorations.

  16. Spectrophotometric and spectrofluorimetric studies on the selective sensing of fluoride ions by Co(II) and Ni(II) complexes of naphthoquinone derivative possessing enhanced H-bonding property

    Science.gov (United States)

    Madhupriya, Selvaraj; Elango, Kuppanagounder P.

    2012-11-01

    A novel colorimetric chemosensor based on aminonaphthoquinone (L) bearing an N-H receptor unit directly attached to quinone signaling unit has been designed, synthesized and demonstrated. The ligand showed a highly selective colorimetric response to fluoride ions based on H-bond formation with the receptor unit. The binding constants of the L and its square planar [Co(L)Cl2]·3H2O and [Ni(L)Cl2]·4H2O complexes, computed using fluorescent enhancement data, were found to be 0.6, 1.5 and 0.9 × 108 M-1, respectively, indicating enhancement of H-bond donor ability of the receptor unit, as a result of complexation with metal ions, towards fluoride ion sensing. Also, these sensors had high selectivity for fluoride ion detection over other common anions, such as Cl-, Br-, I-, AcO-, NO3-, H2PO4- and CN- in acetonitrile.

  17. Inverse kinetic isotope effect in the excited-state relaxation of a Ru(II)-aquo complex: revealing the impact of hydrogen-bond dynamics on nonradiative decay.

    Science.gov (United States)

    Hewitt, Joshua T; Concepcion, Javier J; Damrauer, Niels H

    2013-08-28

    Photophysics of the MLCT excited-state of [Ru(bpy)(tpy)(OH2)](2+) (1) and [Ru(bpy)(tpy)(OD2)](2+) (2) (bpy = 2,2'-bipyridine and tpy = 2,2':6',2″-terpyridine) have been investigated in room-temperature H2O and D2O using ultrafast transient pump-probe spectroscopy. An inverse isotope effect is observed in the ground-state recovery for the two complexes. These data indicate control of excited-state lifetime via a pre-equilibrium between the (3)MLCT state that initiates H-bond dynamics with the solvent and the (3)MC state that serves as the principal pathway for nonradiative decay.

  18. Substrate and Lewis Acid Coordination Promote O-O Bond Cleavage of an Unreactive L2Cu(II)2(O2(2-)) Species to Form L2Cu(III)2(O)2 Cores with Enhanced Oxidative Reactivity.

    Science.gov (United States)

    Garcia-Bosch, Isaac; Cowley, Ryan E; Díaz, Daniel E; Peterson, Ryan L; Solomon, Edward I; Karlin, Kenneth D

    2017-03-01

    Copper-dependent metalloenzymes are widespread throughout metabolic pathways, coupling the reduction of O2 with the oxidation of organic substrates. Small-molecule synthetic analogs are useful platforms to generate L/Cu/O2 species that reproduce the structural, spectroscopic, and reactive properties of some copper-/O2-dependent enzymes. Landmark studies have shown that the conversion between dicopper(II)-peroxo species (L2Cu(II)2(O2(2-)) either side-on peroxo, (S)P, or end-on trans-peroxo, (T)P) and dicopper(III)-bis(μ-oxo) (L2Cu(III)2(O(2-))2: O) can be controlled through ligand design, reaction conditions (temperature, solvent, and counteranion), or substrate coordination. We recently published ( J. Am. Chem. Soc. 2012 , 134 , 8513 , DOI: 10.1021/ja300674m ) the crystal structure of an unusual (S)P species [(MeAN)2Cu(II)2(O2(2-))](2+) ((S)P(MeAN), MeAN: N-methyl-N,N-bis[3-(dimethylamino)propyl]amine) that featured an elongated O-O bond but did not lead to O-O cleavage or reactivity toward external substrates. Herein, we report that (S)P(MeAN) can be activated to generate O(MeAN) and perform the oxidation of external substrates by two complementary strategies: (i) coordination of substituted sodium phenolates to form the substrate-bound O(MeAN)-RPhO(-) species that leads to ortho-hydroxylation in a tyrosinase-like fashion and (ii) addition of stoichiometric amounts (1 or 2 equiv) of Lewis acids (LA's) to form an unprecedented series of O-type species (O(MeAN)-LA) able to oxidize C-H and O-H bonds. Spectroscopic, computational, and mechanistic studies emphasize the unique plasticity of the (S)P(MeAN) core, which combines the assembly of exogenous reagents in the primary (phenolates) and secondary (Lewis acids association to the MeAN ligand) coordination spheres with O-O cleavage. These findings are reminiscent of the strategy followed by several metalloproteins and highlight the possible implication of O-type species in copper-/dioxygen-dependent enzymes such as

  19. Toluene and Ethylbenzene Aliphatic C-H Bond Oxidations Initiated by a Dicopper(II)-μ-1,2-Peroxo Complex

    Science.gov (United States)

    Lucas, Heather R.; Li, Lei; Sarjeant, Amy A. Narducci; Vance, Michael A.; Solomon, Edward I.; Karlin, Kenneth D.

    2009-01-01

    With an anisole containing polypyridylamine potential tetradentate ligand OL, a μ-1,2-peroxo-dicopper(II) complex [{OLCuII}2(O22-)]2+ forms from the reaction of the mononuclear compound [CuI(OL)(MeCN)]B(C6F5)4(OLCuI) with O2 in non-coordinating solvents at -80 °C. Thermal decay of this peroxo complex in the presence of toluene or ethylbenzene leads to rarely seen C-H activation chemistry; benzaldehyde and acetophenone/1-phenylethanol mixtures, respectively, are formed. Experiments with 18O2 confirm that the oxygen source in the products is molecular O2 and deuterium labeling experiments indicate kH/kD = 7.5 ± 1 for the toluene oxygenation. The O2-reaction of [CuI(BzL)(CH3CN)]+ (BzLCuI) leads to a dicopper(III)-bis-μ-oxo species [{BzLCuIII}2(μ-O2-)2]2+ at -80 °C and from such solutions, very similar toluene oxygenation chemistry occurs. Ligand BzL is a tridentate chelate, possessing the same moiety found in OL, but without the anisole O-atom donor. In these contexts, the nature of the oxidant species in or derived from [{OLCuII}2(O22-)]2+ is discussed and likely mechanisms of reaction initiated by toluene H-atom abstraction chemistry are detailed. To confirm the structural formulations of the dioxygen-adducts, UV-vis and resonance Raman spectroscopic studies have been carried out and these results are reported and compared to previously described systems including [{CuII(PYL)}2(O2)]2+ (PYL =TMPA = tris(2-methylpyridyl)amine). Using (L)CuI, CO-binding properties (i.e., νC-O values) along with electrochemical property comparisons, the relative donor abilities of OL, BzL and PYL are assessed. PMID:19216527

  20. Effect of the Co-C(C60(-)) bond formation on magnetic properties of the ionic complex {cryptand[2,2,2] x (Na+)} x {Co(II)TPP x (C60(-))} x (C6H4Cl2)2.

    Science.gov (United States)

    Konarev, Dmitri V; Khasanov, Salavat S; Otsuka, Akihiro; Saito, Gunzi; Lyubovskaya, Rimma N

    2009-08-28

    A new ionic complex {cryptand[2,2,2] x (Na(+))} x {Co(II)TPP x (C(60)(-))} x (C(6)H(4)Cl(2))(2) has been obtained as single crystals by a diffusion technique. It involves coordination {Co(II)TPP x u(C(60)(-))} units and bulky {cryptand[2,2,2] x (Na(+))} cations. The Co-C(C(60)(-)) coordination bond is short (2.262(2) A at 100 K) which provides ordering in the C(60)(-) anions. This is the first ordered structure of {Co(II)TPP x (C(60)(-))}. The coordination bonds weaken upon heating to be 2.316(4) A at 250 K. As a result, the C(60)(-) anions begin to rotate at 250 K about the Co-C bond between two orientations. The complex is diamagnetic from 4 up to 320 K. The Co-C bonds dissociate above 320 K only to form unbound paramagnetic Co(II)TPP and C(60)(*-) species. The process is accompanied by the reversible increase in magnetic susceptibility of the complex and the appearance of a new broad EPR signal with g = 2.1187 and a linewidth of approximately 120 mT (350 K). The signal was attributed to both paramagnetic Co(II)TPP and C(60)(*-), which showed strong exchange interaction.

  1. Toluene and ethylbenzene aliphatic C-H bond oxidations initiated by a dicopper(II)-mu-1,2-peroxo complex.

    Science.gov (United States)

    Lucas, Heather R; Li, Lei; Sarjeant, Amy A Narducci; Vance, Michael A; Solomon, Edward I; Karlin, Kenneth D

    2009-03-11

    With an anisole-containing polypyridylamine potential tetradentate ligand (O)L, a mu-1,2-peroxo-dicopper(II) complex [{(O)LCu(II)}(2)(O(2)(2-))](2+) forms from the reaction of the mononuclear compound [Cu(I)((O)L)(MeCN)]B(C(6)F(5))(4) ((O)LCu(I)) with O(2) in noncoordinating solvents at -80 degrees C. Thermal decay of this peroxo complex in the presence of toluene or ethylbenzene leads to rarely seen C-H activation chemistry; benzaldehyde and acetophenone/1-phenylethanol mixtures, respectively, are formed. Experiments with (18)O(2) confirm that the oxygen source in the products is molecular O(2) and deuterium labeling experiments indicate k(H)/k(D) = 7.5 +/- 1 for the toluene oxygenation. The O(2)-reaction of [Cu(I)((Bz)L)(CH(3)CN)](+) ((Bz)LCu(I)) leads to a dicopper(III)-bis-mu-oxo species [{(Bz)LCu(III)}(2)(mu-O(2-))(2)](2+) at -80 degrees C, and from such solutions, very similar toluene oxygenation chemistry occurs. Ligand (Bz)L is a tridentate chelate, possessing the same moiety found in (O)L, but without the anisole O-atom donor. In these contexts, the nature of the oxidant species in or derived from [{(O)LCu(II)}(2)(O(2)(2-))](2+) is discussed and likely mechanisms of reaction initiated by toluene H-atom abstraction chemistry are detailed. To confirm the structural formulations of the dioxygen-adducts, UV-vis and resonance Raman spectroscopic studies have been carried out and these results are reported and compared to previously described systems including [{Cu(II)((Py)L)}(2)(O(2))](2+) ((Py)L = TMPA = tris(2-methylpyridyl)amine). Using (L)Cu(I), CO-binding properties (i.e., nu(C-O) values) along with electrochemical property comparisons, the relative donor abilities of (O)L, (Bz)L, and (Py)L are assessed.

  2. Functionalization of Azacalixaromatics by Cu(II)-Catalyzed Oxidative Cross-Coupling Reaction between the Arene C-H Bond and Boronic Acids.

    Science.gov (United States)

    Liu, Yang; Long, Chao; Zhao, Liang; Wang, Mei-Xiang

    2016-10-07

    Catalyzed by Cu(ClO4)2·6H2O under mild aerobic conditions using air as the oxidant, azacalix[1]arene[3]pyridines underwent a highly efficient oxidative cross-coupling reaction with a large number of aryl-, alkenyl-, and alkylboronic acids to afford diverse functionalized macrocycles. Stoichiometric reactions of an arylboronic acid with isolated and structurally well-defined high valent organocopper compounds indicated the involvement of arylcopper(II) rather than arylcopper(III) species as an organometallic intermediate in catalysis.

  3. Mechanism of Me-Re Bond Addition to Platinum(II) and Dioxygen Activation by the Resulting Pt-Re Bimetallic Center.

    Science.gov (United States)

    Pichaandi, Kothanda Rama; Kabalan, Lara; Amini, Hashem; Zhang, Guanghui; Zhu, Hanyu; Kenttämaa, Hilkka I; Fanwick, Phillip E; Miller, Jeffrey T; Kais, Sabre; Nabavizadeh, S Masoud; Rashdi, Mehdi; Abu-Omar, Mahdi M

    2017-02-20

    Unusual cis-oxidative addition of methyltrioxorhenium (MTO) to [PtMe2(bpy)], (bpy = 2,2'-bipyridine) (1) is described. Addition of MTO to 1 first gives the Lewis acid-base adduct [(bpy)Me2Pt-Re(Me)(O)3] (2) and subsequently affords the oxidative addition product [(bpy)Me3PtReO3] (3). All complexes 1, MTO, 2, and 3 are in equilibrium in solution. The structure of 2 was confirmed by X-ray crystallography, and its dissociation constant in solution is 0.87 M. The structure of 3 was confirmed by extended X-ray absorption fine structure and X-ray absorption near-edge structure in tandem with one- and two-dimensional NMR spectroscopy augmented by deuterium and 13C isotope-labeling studies. Kinetics of formation of compound 3 revealed saturation kinetics dependence on [MTO] and first-order in [Pt], complying with prior equilibrium formation of 2 with oxidative addition of Me-Re being the rate-determining step. Exposure of 3 to molecular oxygen or air resulted in the insertion of an oxygen atom into the platinum-rhenium bond forming [(bpy)Me3PtOReO3] (4) as final product. Density functional theory analysis on oxygen insertion pathways leading to complex 4, merited on the basis of Russell oxidation pathway, revealed the involvement of rhenium peroxo species.

  4. Experimental and theoretical investigations of copper (I/II) complexes with triazine-pyrazole derivatives as ligands and their in situ C-N bond cleavage

    Science.gov (United States)

    Wang, Ji-Xiao; Wang, Che; Wang, Xuan; Wang, Xin-Yu; Xing, Yong-Heng; Sun, Qiao

    2015-05-01

    Two copper complexes, Cu(SCN)(Mpz∗T-(EtO)2) (1) (Mpz∗T-(EtO)2 = L3) and CuCl(H2O)(Mpz∗T-O2) (2) (Mpz∗T-O2 = L4) were synthesized by the reaction of 2,4,6-tri(3,5-dimethylpyrazol-1-yl)-1,3,5-triazine (L1) or 2,4,6-tri(1H-pyrazol-1-yl)-1,3,5-triazine (L2) with CuCl2·2H2O in anhydrous ethanol and methanol, respectively. The complexes were characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, single crystal X-ray diffraction and X-ray powder diffraction. The structural characterizations and quantum mechanical calculations of the two complexes were analyzed in detail. It was found that an in site reaction occurred during the synthesis process of complexes 1 and 2, likely due to catalytic property of copper ions which leads to the C-N bond cleavage to generate new organic species, namely, Mpz∗T-(EtO)2 (L3) and Mpz∗T-O2 (L4).

  5. Ruthenium(II) Complexes Containing Lutidine-Derived Pincer CNC Ligands: Synthesis, Structure, and Catalytic Hydrogenation of C-N bonds.

    Science.gov (United States)

    Hernández-Juárez, Martín; López-Serrano, Joaquín; Lara, Patricia; Morales-Cerón, Judith P; Vaquero, Mónica; Álvarez, Eleuterio; Salazar, Verónica; Suárez, Andrés

    2015-05-11

    A series of Ru complexes containing lutidine-derived pincer CNC ligands have been prepared by transmetalation with the corresponding silver-carbene derivatives. Characterization of these derivatives shows both mer and fac coordination of the CNC ligands depending on the wingtips of the N-heterocyclic carbene fragments. In the presence of tBuOK, the Ru-CNC complexes are active in the hydrogenation of a series of imines. In addition, these complexes catalyze the reversible hydrogenation of phenantridine. Detailed NMR spectroscopic studies have shown the capability of the CNC ligand to be deprotonated and get involved in ligand-assisted activation of dihydrogen. More interestingly, upon deprotonation, the Ru-CNC complex 5 e(BF4 ) is able to add aldimines to the metal-ligand framework to yield an amido complex. Finally, investigation of the mechanism of the hydrogenation of imines has been carried out by means of DFT calculations. The calculated mechanism involves outer-sphere stepwise hydrogen transfer to the C-N bond assisted either by the pincer ligand or a second coordinated H2 molecule. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Valence bond/broken symmetry analysis of the exchange coupling constant in copper(II) dimers. Ferromagnetic contribution exalted through combined ligand topology and (singlet) covalent-ionic mixing.

    Science.gov (United States)

    Onofrio, Nicolas; Mouesca, Jean-Marie

    2010-05-27

    In this paper we aim at presenting a full-VB (valence-bond) analysis of the DFT broken symmetry (BS) exchange coupling constant J(BS). We extend Kahn and Briat's "two sites-two electrons" VB original formalism (Kahn, O.; Briat, B. J. Chem. Soc. Farady Trans. II, 1976, 72, 268) by taking into account the covalent-ionic singlet state mixing, here translated into intersite magnetic orbital delocalization. In this way, two explicit contributions to the magnetic orbital overlap appear, one from the purely covalent state, and the other one from the covalent-ionic mixing. This scheme allows us to relax the strict orthogonality constraint of Kahn and Briat's chemically heuristic model resulting into ferromagnetism. Moreover, we show how DFT-BS calculations applied to various copper(II) dimers yield effective parameters that can be injected into the full-VB model, allowing for a breaking down of J(BS) into various contributions, one of which being either ferromagnetic or antiferromagnetic depending on the bridging ligand topology. Two classes of systems emerge from this analysis and the exceptional ferromagnetic coupling property of the "end-on" azido-bridged copper dimer is especially emphasized.

  7. Adhesive bonding to polymer infiltrated ceramic.

    Science.gov (United States)

    Schwenter, Judith; Schmidli, Fredy; Weiger, Roland; Fischer, Jens

    2016-01-01

    Aim of this study was to investigate the mechanism of adhesive bonding to the polymer-infiltrated ceramic VITA Enamic [VE]. Shear bond strength was measured with three resin composite cements: RelyX Unicem 2 Automix, Clearfil SA and Variolink II on polished surfaces of VE and its components silicate ceramic [SC] and polymer [PM] (n=12). Further, the effect of etching VE with 5% HF for 15-240 s and the application of silane coupling agents was analyzed in a screening test (n=6). Shear bond strength measurements were performed after 24 h of water storage at 37°C. Significant bonding to polished substrates could only be achieved on VE and SC when silane coupling agents were used. Etching of VE with 5% HF increased shear bond strength. Following silanization of etched VE, a further increase in shear bond strength could be established. Etching for more than 30 s did not improve shear bond strength.

  8. Effect of Bonding Application Time on Bond Strength of Composite Resin to Glass Ionomer Cement

    Directory of Open Access Journals (Sweden)

    Narges Panahandeh

    2016-08-01

    Full Text Available Objectives: This experimental study evaluated the effect of bonding application time on the microshear bond strength of composite resin to different types of glass ionomer cements (GICs.Materials and Methods: One-hundred and sixty specimens (two conventional and two resin-modified GICs were prepared and divided into 16 groups. The surface of all specimens was prepared using two different bonding systems (Frog and Stea at three different times. After setting, the composite resin (Z100 was placed over the GICs. The specimens were then stored in distilled water for 24 hours (37oC and exposed to microshear stresses at a crosshead speed of 1 mm/min. The results were analyzed using three-way ANOVA and Tukey’s test (P˂0.05.Results: In conventional GICs, bond strength was affected by the type of bonding system at different times, and bond strength was significantly higher in the Fuji II group compared to Riva Self Cure group. In the Riva Self Cure group, bond strength was significantly affected by time; whereas, the type of bonding system failed to exert a significant effect on bond strength. There was no significant correlation between the type of bonding system and the two brands of resin-modified GICs. Bond strength was not affected by the type of bonding agent; however, among the two brands of resin-modified GICs, Fuji II LC yielded a significantly stronger bond.Conclusion: It appears that the type of bonding agent does not affect the microshear bond strength, and the bonding application time affects the microshear bond strength in Riva Self Cure GICs.

  9. 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

    Directory of Open Access Journals (Sweden)

    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

  10. The application of an atomic effective potential to the electronic structure and bonding of Si2

    Science.gov (United States)

    Moskowitz, Jules W.; Topiol, Sid; Snyder, Lawrence C.

    1980-07-01

    A series of computations has been carried out on the ground (3Σ-g) and first excited state (1Σ+g) of Si2(R=4.244 a0) both with and without the use of an atomic effective or pseudopotential. A Gaussian double-zeta basis set was utilized and partial electronic correlation was introduced into the wave function by means of the generalized valence bond (GVB) approximation. In all cases, the all electron and effective potential computations are in good agreement. The computations indicate that the stability of the ground (3Σ-g) state is due to the tendency of silicon to prefer the divalent s2p2 atomic configuration rather than the tetrahedral sp3 atomic configuration. In contrast to the C2 carbon analog, the first excited (1Σ+g) state of Si2 is shown to possess a relatively weak π bond.

  11. Mechanism of Me–Re Bond Addition to Platinum(II) and Dioxygen Activation by the Resulting Pt–Re Bimetallic Center

    Energy Technology Data Exchange (ETDEWEB)

    Pichaandi, Kothanda Rama; Kabalan, Lara; Amini, Hashem; Zhang, Guanghui; Zhu, Hanyu; Kenttämaa, Hilkka I.; Fanwick, Phillip E.; Miller, Jeffrey T.; Kais, Sabre; Nabavizadeh, S. Masoud; Rashdi, Mehdi; Abu-Omar, Mahdi M. (Shiraz); (Purdue); (Hamad Bin Khalifa)

    2017-02-06

    Unusual cis-oxidative addition of methyltrioxorhenium (MTO) to [PtMe2(bpy)], (bpy = 2,2'-bipyridine) (1) is described. Addition of MTO to 1 first gives the Lewis acid–base adduct [(bpy)Me2Pt–Re(Me)(O)3] (2) and subsequently affords the oxidative addition product [(bpy)Me3PtReO3] (3). All complexes 1, MTO, 2, and 3 are in equilibrium in solution. The structure of 2 was confirmed by X-ray crystallography, and its dissociation constant in solution is 0.87 M. The structure of 3 was confirmed by extended X-ray absorption fine structure and X-ray absorption near-edge structure in tandem with one- and two-dimensional NMR spectroscopy augmented by deuterium and 13C isotope-labeling studies. Kinetics of formation of compound 3 revealed saturation kinetics dependence on [MTO] and first-order in [Pt], complying with prior equilibrium formation of 2 with oxidative addition of Me–Re being the rate-determining step. Exposure of 3 to molecular oxygen or air resulted in the insertion of an oxygen atom into the platinum–rhenium bond forming [(bpy)Me3PtOReO3] (4) as final product. In conclusion, density functional theory analysis on oxygen insertion pathways leading to complex 4, merited on the basis of Russell oxidation pathway, revealed the involvement of rhenium peroxo species.'

  12. Highly fluorescent platinum(II) organometallic complexes of perylene and perylene monoimide, with Pt σ-bonded directly to the perylene core.

    Science.gov (United States)

    Lentijo, Sergio; Miguel, Jesús A; Espinet, Pablo

    2010-10-18

    3-Bromoperylene (BrPer) or N-(2,5-di-tert-butylphenyl)-9-bromo-perylene-3,4-dicarboximide (BrPMI) react with [Pt(PEt(3))(4)] to yield trans-[PtR(PEt(3))(2)Br] (R = Per, 1a; R = PMI, 1b). Neutral and cationic perylenyl complexes containing a Pt(PEt(3))X group have been prepared from 1a,b by substitution of the Br ligand by a variety of other ligands (NCS, CN, NO(3), CN(t)Bu, PyMe). The X-ray structures of trans-[PtR(PEt(3))(2)X] (R = Per, X = NCS (2a); R = PMI, X = NO(3) (4b); R = Per, X = CN(t)Bu (5a)) show that the perylenyl fragment remains nearly planar and is arranged almost orthogonal to the coordination plane: The three molecules appear as individual entities in the solid state, with no π-π stacking of perylenyl rings. Each platinum complex exhibits fluorescence associated to the perylene or PMI fragments with emission quantum yields, in solution at room temperature, in the range 0.30-0.80 and emission lifetimes ∼4 ns, but with significantly different emission maxima, by influence of the X ligands on Pt. The similarity of the overall luminescence spectra of these metalated complexes with the perylene or PMI strongly suggests a perylene-dominated intraligand π-π*emissive state, metal-perturbed by interaction of the platinum fragment mostly via polarization of the Ar-Pt bond.

  13. Four-year clinical evaluation of Class II nano-hybrid resin composite restorations bonded with a one-step self-etch and a two-step etch-and-rinse adhesive.

    Science.gov (United States)

    van Dijken, Jan W V; Pallesen, Ulla

    2011-01-01

    The objective of this prospective clinical trial was to evaluate the 4-year clinical performance of an ormocer-based nano-hybrid resin composite (Ceram X; Dentsply/DeTrey) in Class II restorations placed with a one-step self-etch (Xeno III; Dentsply/DeTrey) and two-step etch-and-rinse adhesive (Ivoclar Vivadent). Seventy-eight participants received at random at least two, as similar as possible, Class II restorations of the nano-hybrid resin composite bonded with either a single step self-etch adhesive or a control 2-step etch-and-rinse adhesive. The 165 restorations were evaluated using slightly modified USPHS criteria at baseline and then yearly during 4 years. 162 restorations were evaluated at 4 years. Postoperative sensitivity was observed in 6 patients (3 Xeno III, 3 Exite) between 1 and 3 weeks. Eleven failed restorations (6.8%) were observed during the follow up. Seven in the one-step self-etch adhesive group (7.7%) and four in the 2-step etch-and-rinse group (5.6%). This resulted in non-significant different annual failure rates of 1.9% and 1.4%, respectively. Fracture of restoration was the main reason for failure. The ormocer-based nano-hybrid resin composite showed a good clinical performance in Class II cavities during the 4 year evaluation. No significant difference was seen in overall clinical effectiveness between the two adhesives. Copyright © 2010 Elsevier Ltd. All rights reserved.

  14. Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Alex J. [Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States); Sakai, Yuki [Center for Computational Materials, Institution for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas, 78712 (United States); Kim, Minjung [Department of Applied Physics, Yale University, New Haven, Connecticut 06520 (United States); Chelikowsky, James R. [Center for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States)

    2016-05-09

    Experimental atomic force microscopy (AFM) studies have reported distinct features in regions with little electron density for various organic systems. These unexpected features have been proposed to be a direct visualization of intermolecular hydrogen bonding. Here, we apply a computational method using ab initio real-space pseudopotentials along with a scheme to account for tip tilting to simulate AFM images of the 8-hydroxyquinoline dimer and related systems to develop an understanding of the imaging mechanism for hydrogen bonds. We find that contrast for the observed “hydrogen bond” feature comes not from the electrostatic character of the bonds themselves but rather from repulsive tip tilting induced by neighboring electron-rich atoms.

  15. Charge Effects in PCP Pincer Complexes of Ni(II) bearing Phosphinite and Imidazol(i)ophosphine Coordinating Jaws: From Synthesis to Catalysis through Bonding Analysis.

    Science.gov (United States)

    Vabre, Boris; Canac, Yves; Lepetit, Christine; Duhayon, Carine; Chauvin, Remi; Zargarian, Davit

    2015-11-23

    This contribution reports on a new family of Ni(II) pincer complexes featuring phosphinite and functional imidazolyl arms. The proligands (R) PIMC(H) OP(R') react at room temperature with Ni(II) precursors to give the corresponding complexes [((R) PIMCOP(R') )NiBr], where (R) PIMCOP(R) =κ(P) ,κ(C) ,κ(P) -{2-(R'2 PO),6-(R2 PC3 H2 N2 )C6 H3 }, R=iPr, R'=iPr (3 b, 84 %) or Ph (3 c, 45 %). Selective N-methylation of the imidazole imine moiety in 3 b by MeOTf (OTf=OSO2 CF3 ) gave the corresponding imidazoliophosphine [((iPr) PIMIOCOP(iPr) )NiBr][OTf], 4 b, in 89 % yield ((iPr) PIMIOCOP(iPr) =κ(P) ,κ(C) ,κ(P) -{2-(iPr2 PO),6-(iPr2 PC4 H5 N2 )C6 H3 }). Treating 4 b with NaOEt led to the NHC derivative [(NHCCOP(iPr) )NiBr], 5 b, in 47 % yield (NHCCOP(iPr) =κ(P) ,κ(C) ,κ(C) -{2-(iPr2 PO),6-(C4 H5 N2 )C6 H3 )}). The bromo derivatives 3-5 were then treated with AgOTf in acetonitrile to give the corresponding cationic species [((R) PIMCOP(R) )Ni(MeCN)][OTf] [R=Ph, 6 a (89 %) or iPr, 6 b (90 %)], [((R) PIMIOCOP(R) )Ni(MeCN)][OTf]2 [R=Ph, 7 a (79 %) or iPr, 7 b (88 %)], and [(NHCCOP(R) )Ni(MeCN)][OTf] [R=Ph, 8 a (85 %) or iPr, 8 b (84 %)]. All new complexes have been characterized by NMR and IR spectroscopy, whereas 3 b, 3 c, 5 b, 6 b, and 8 a were also subjected to X-ray diffraction studies. The acetonitrile adducts 6-8 were further studied by using various theoretical analysis tools. In the presence of excess nitrile and amine, the cationic acetonitrile adducts 6-8 catalyze hydroamination of nitriles to give unsymmetrical amidines with catalytic turnover numbers of up to 95. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Ab initio investigation of the electronic structure and bonding properties of the layered ternary compound Ti sub 3 SiC sub 2 at high pressure

    CERN Document Server

    Wang, J Y

    2003-01-01

    The pressure dependences of the lattice parameters, electronic structure, and bonding properties of the layered ternary compound Ti sub 3 SiC sub 2 were investigated by performing ab initio plane-wave pseudopotential total energy calculations. The material exhibited elastic anisotropy. The lattice constants and axial ratio were studied for different pressures, and the same trend was obtained as is measured in experiment. It was found that although the structure was stable at high pressure, the electronic structure and atomic bonding were definitely affected. The electrical conductivity was predicted to reduce with pressure, which was interpreted by analysing the band dispersion curve and density of states at the Fermi level. The strengths of the atomic bonds in Ti sub 3 SiC sub 2 were considered by analysing the Mulliken population and by examining the bond length contraction for various pressures. A redistribution of charge density that accompanied high pressures was also revealed.

  17. 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 (phardness 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.

  18. Understanding Bonds - Denmark

    DEFF Research Database (Denmark)

    Rimmer, Nina Røhr

    2016-01-01

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

  19. Shear Bond Strength of Two Types of Glass Ionomer to Bleached Dentin: Effect of Delayed Bonding and Antioxidant Agent.

    Science.gov (United States)

    Omrani, Ladan Ranjbar; Sabouri, Parastoo; Abbasi, Mehdi; Ahmadi, Elham; Ghavam, Maryam

    2016-01-01

    Studies have shown a reduction in bond strength of composites and glass ionomer to bleached enamel and dentin. Several methods have been proposed to reverse compromised bond strength. The aim of this study was to evaluate the effect of delayed bonding and application of antioxidant agent on the bond strength of reinforced self-cured (Fuji IX) and light-cured glass ionomers (Fuji II LC) to bleached dentin. Eighty extracted third molars were randomly divided into 8 groups. Buccal dentin surfaces received different treatments: Two control groups: no treatment + bonding Fuji IX or Fuji II LC. Two immediate bonding groups: bleaching + bonding Fuji IX or Fuji II LC. Two delayed bonding groups: bleaching + 7 days delay + bonding Fuji IX or Fuji II LC. Two sodium ascorbate application groups: Bleaching + application of 10% sodium ascorbate + bonding Fuji IX or Fuji II LC. All samples were tested for shear bond strength. Two-way analysis of variance (ANOVA) was used to compare the mean and standard deviations among groups, followed by the Tukey's test for significant interaction. No statistically significant difference was detected in shear bond strength of Fuji IX to bleached or normal dentin. Although a significant reduction was found shear bond strength values of Fuji II LC to bleached dentin, no significant difference was observed between no bleaching group and those treated with 10% sodium ascorbate or 7 days of delay in bonding for both types of glass ionomer. Bleaching had no significant effect on shear bond strength of Fuji IX to dentin; this type of GI can be used immediately after bleaching.

  20. Shear bond strength of four commercial bonding systems to cp Ti.

    Science.gov (United States)

    Fujishima, A; Fujishima, Y; Ferracane, J L

    1995-03-01

    The purpose of this study was to evaluate the bond strength of veneering composite to commercially pure titanium (cp Ti) using several different bonding systems and a post-cure heat treatment. Four commercial bonding systems (Cesead, Kuraray; New Metacolor, Sun Medical; Silicaoater MD, Kulzer; Termoresin LC II, GC) were evaluated. Bonding was attempted with the opaque resin provided by each bonding system as well as with the New Metacolor opaque resin. New Metacolor resin composite was used for the veneering composite. Half of the specimens were subjected to a post-cure heat treatment at 100 degrees C for 30 min. The shear bond strengths were tested after aging the specimens in water at 37 degrees C for 1 d and also after thermocycling for 16.5 d (20,000 cycles). Strong bonds, exceeding 20 MPa, were achieved with all of the bonding systems with the exception of Thermoresin LC II, which is designed for noble metals. Bond strengths were only increased by the post-cure heat treatment for the New Metacolor system. Thermocycling caused a significant reduction in bond strength for the New Metacolor adn the Thermoresin LC II systems. The use of the New Metacolor opaque resin produced increased bonding for the Silicoater MD and the opaque resin produced increased bonding for the Silicoater MD and the Cesead systems, but the effect was eliminated after thermocycling. Strong, durable bonds can be achieved between composite and sandblasted cp Ti, thus enhancing the usefulness of this metal for esthetic resin-veneered crowns and other fixed prosthetics.

  1. What Determines Bond Costs. Municipal Bonds Series.

    Science.gov (United States)

    Young, Douglas; And Others

    Public officials in small towns who participate infrequently in the bond market need information about bond financing. This publication, one in a series of booklets published by the Western Rural Development Center using research gathered between 1967-77, discusses factors influencing the marketability and cost of bond financing for towns and…

  2. Structures and physical properties of epsilon-FeSi-type and CsCl-type RuSi studied by first-principles pseudopotential calculations

    Science.gov (United States)

    Vocadlo; Price; Wood

    2000-06-01

    An investigation of the relative stability of the two known polymorphs of RuSi, having the epsilon-FeSi and CsCl structures, has been made by first-principles pseudopotential calculations. The resulting cell volumes and fractional coordinates at P = 0 are in good agreement with experiment. Application of high pressure to the epsilon-FeSi phase of RuSi is predicted to produce a structure having almost perfect sevenfold coordination. However, it appears that RuSi having the CsCl-type structure will be the thermodynamically most stable phase for pressures greater than 3.6 GPa. Fitting of the calculated internal energy versus volume to a fourth-order logarithmic equation of state led to values (at T = 0 K) for the bulk modulus, K0, of 202 and 244 GPa for the epsilon-FeSi and CsCl phases, respectively, in excellent agreement with experiment. Band-structure calculations for both phases are also presented.

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

    OpenAIRE

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

    2015-01-01

    Background: 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 6th, 7th and 8th generation bonding agents by in vitro method. Materials and Methods: Selected 60 permanent teeth were assigned into 20 in each group (Group I: 6th generation bonding agent-Adper SE plus 3M ESPE, Group II: 7th generation bonding agent-G-Bond GC Corp Japan a...

  4. 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...

  5. The effect of repeated fluoride recharge and storage media on bond durability of fluoride rechargeable Giomer bonding agent.

    Science.gov (United States)

    Naoum, S; O'Regan, J; Ellakwa, A; Benkhart, R; Swain, M; Martin, E

    2012-06-01

    For a restorative material or adhesive to exhibit caries inhibitive potential through fluoride release, it must be capable of fluoride recharge. The aim of this study was to evaluate the effect of repeated fluoride recharge and different storage media on dentine bond strength durability. Two self-etch adhesive systems (two-step) were evaluated: fluoride-rechargeable Giomer FL-Bond II and non-fluoride-containing UniFil Bond. For each adhesive 32 human dentine specimens were prepared for shear bond strength testing. The specimens were randomly allocated to one of four storage groups: Group 1 - 24-hour water ageing; Group 2 - four-month water ageing; Group 3 - four-month water ageing with weekly fluoride recharge (5000 ppm for 10 minutes); and Group 4 - four-month acid ageing with weekly fluoride recharge. Weekly fluoride recharge over four months ageing did not significantly (p > 0.05) reduce the dentine shear bond strength of FL-Bond II or UniFil Bond. Storage media did not significantly (p > 0.05) affect bond durability. The adhesion between fluoride rechargeable FL-Bond II and dentine maintained durability despite regular fluoride recharge over the four months ageing. Clinicians prescribing the fluoride recharge regime used in the present study to reduce recurrent caries incidence associated with Giomer FL-Bond II restorations can do so without compromising dentine bond strengths. © 2012 Australian Dental Association.

  6. Comparison of the bond strength of stainless steel orthodontic brackets bonded to crown porcelains.

    Science.gov (United States)

    Chay, Siew Han; Wattanapayungkul, Pranee; Yap, Adrian U Jin; Loh, Poey Ling; Chung, Sew Meng

    2005-05-01

    The bond strengths and mode of failure of stainless steel orthodontic brackets bonded to the newer all-ceramic crown systems has not been fully investigated. To compare the shear-peel bond strengths and modes of failure of stainless steel Begg orthodontic brackets bonded to all-ceramic crown systems (Finesse, Empress II) and a conventional feldsphatic crown porcelain (Vita Omega 900). Fifteen flat-surface discs of three crown porcelains (Finesse, Vita Omega 900, Empress II) were made and mounted in acrylic moulds. The discs were pumiced, etched with phosphoric acid, primed with silane, and a flat stainless steel Begg bracket bonded to each disc with a chemical cure composite resin (Unite Bond). The discs were stored for one week in water and debonded with a sheer-peel load in an Instron uniaxial testing system with a crosshead speed of 0.5 mm/min. The composite remnants on the ceramic surfaces were classified using the Adhesive Remnant Index (ARI). The bond strength of Finesse (15.03 +/- 1.90 MPa) was significantly greater (p stainless steel orthodontic brackets bonded to Finesse and Empress II porcelains are clinically acceptable.

  7. Theoretical calculations of mechanical, electronic, chemical bonding and optical properties of delafossite CuAlO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Liu Qijun, E-mail: dianerliu@yahoo.com.c [State Key Lab of Solidification Processing, College of Materials Science and Engineering, Northwestern Polytechnical University, Xi' an, Shaanxi 710072 (China); Liu Zhengtang; Feng Liping [State Key Lab of Solidification Processing, College of Materials Science and Engineering, Northwestern Polytechnical University, Xi' an, Shaanxi 710072 (China)

    2010-04-15

    Structural parameters, elastic, electronic, bonding and optical properties of delafossite CuAlO{sub 2} have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The ground-state properties obtained by minimizing the total energy are in favorable agreement with the previous work. We have derived the bulk, shear and Young's modulus, Poisson coefficient for delafossite CuAlO{sub 2}. We estimated the Debye temperature of CuAlO{sub 2} from the acoustic velocity. Electronic and chemical bonding properties have been studied throughout the calculation of band structure, density of states and charge densities. Furthermore, in order to clarify the mechanism of optical transitions for delafossite CuAlO{sub 2}, the dielectric function is calculated, which shows a significant optical anisotropy in the components of polarization directions (1 0 0) and (0 0 1).

  8. Variance Risk Premia on Stocks and Bonds

    DEFF Research Database (Denmark)

    Mueller, Philippe; Sabtchevsky, Petar; Vedolin, Andrea

    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......-movement. We argue this result is consistent with an economy in which derivative markets embed fears about deflation....

  9. Contact Angle Effects on Pore and Corner Arc Menisci in Polygonal Capillary Tubes Studied with the Pseudopotential Multiphase Lattice Boltzmann Model

    Directory of Open Access Journals (Sweden)

    Soyoun Son

    2016-02-01

    Full Text Available In porous media, pore geometry and wettability are determinant factors for capillary flow in drainage or imbibition. Pores are often considered as cylindrical tubes in analytical or computational studies. Such simplification prevents the capture of phenomena occurring in pore corners. Considering the corners of pores is crucial to realistically study capillary flow and to accurately estimate liquid distribution, degree of saturation and dynamic liquid behavior in pores and in porous media. In this study, capillary flow in polygonal tubes is studied with the Shan-Chen pseudopotential multiphase lattice Boltzmann model (LBM. The LB model is first validated through a contact angle test and a capillary intrusion test. Then capillary rise in square and triangular tubes is simulated and the pore meniscus height is investigated as a function of contact angle θ. Also, the occurrence of fluid in the tube corners, referred to as corner arc menisci, is studied in terms of curvature versus degree of saturation. In polygonal capillary tubes, the number of sides leads to a critical contact angle θc which is known as a key parameter for the existence of the two configurations. LBM succeeds in simulating the formation of a pore meniscus at θ > θc or the occurrence of corner arc menisci at θ < θc. The curvature of corner arc menisci is known to decrease with increasing saturation and decreasing contact angle as described by the Mayer and Stoewe-Princen (MS-P theory. We obtain simulation results that are in good qualitative and quantitative agreement with the analytical solutions in terms of height of pore meniscus versus contact angle and curvature of corner arc menisci versus saturation degree. LBM is a suitable and promising tool for a better understanding of the complicated phenomena of multiphase flow in porous media.

  10. 26 CFR 1.142(a)(5)-1 - Exempt facility bonds: Sewage facilities.

    Science.gov (United States)

    2010-04-01

    ... (CONTINUED) INCOME TAX (CONTINUED) INCOME TAXES (CONTINUED) Tax Exemption Requirements for State and Local... private activity bond is a tax-exempt bond only if it is a qualified bond. A qualified bond includes an... promote water use efficiency that results in BOD concentrations beyond the BOD limit). (ii) Anti-abuse...

  11. Quininium tetrachloridozinc(II

    Directory of Open Access Journals (Sweden)

    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.

  12. Assessment of shear bond strength of brackets bonded by direct and indirect techniques: an in vitro study

    OpenAIRE

    Shimizu,Roberto Hideo; Grando, Karlos Giovani; Shimizu, Isabela Almeida; Andriguetto, Augusto Ricardo; MELO, Ana Cláudia Moreira; Witters,Eduardo Leão

    2012-01-01

    OBJECTIVE: This in vitro study was designed to evaluate the shear bond strength (SBS) of orthodontic metal brackets bonded by direct and indirect techniques. METHODS: Thirty healthy human maxillary premolar teeth were used. The teeth were divided into three groups of 10 teeth each: Group I - indirect bonding with SondhiTM Rapid-Set system (3M/Unitek), Group II - indirect bonding with TransbondTM XT adhesive system (3M/Unitek) and Group III - direct bonding with TransbondTM XT adhesive system ...

  13. Acrylic mechanical bond tests

    Energy Technology Data Exchange (ETDEWEB)

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

    1991-02-01

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

  14. 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.

  15. The influence of age and depth of dentin on bonding.

    Science.gov (United States)

    Burrow, M F; Takakura, H; Nakajima, M; Inai, N; Tagami, J; Takatsu, T

    1994-07-01

    The purpose of this study was to investigate what influence the two variables of dentin depth and age may have on the tensile bond strengths of three bonding systems. Dentin discs prepared from human molars were divided into young and old, superficial and deep surfaces. Three bonding systems, Scotchbond Multi-purpose (3M Dental Products), Superbond D-liner (Sun Medical Co.), and Liner Bond II (Kuraray Co.) were the materials tested for tensile bond strength. In addition, the structural variation of the resin-impregnated, or hybrid, layer was compared among the two variables and three bonding systems. Tensile bond strengths exceeding 10 MPa were obtained for all materials. After ANOVA, an effect on tensile bond strength could be attributed to dentin age or depth for only Superbond D-liner used on deep-young dentin as compared with old-superficial dentin. All other group comparisons failed to show any variation between dentin depth or age. However, specimens bonded to deeper dentin showed slightly lower strengths. SEM observations showed thicker resin-impregnated layers for Scotchbond MP and Superbond D-liner compared with Liner Bond II. Liner Bond II exhibited a thinner and more diffuse resin-impregnated layer, believed to be due to the different dentin conditioning method. Dentin age or depth may not show as great an influence on bond strengths with the newer type of bonding systems. The resin-impregnated layer quality, rather than thickness, is believed to be the most important factor for obtaining high tensile bond strengths.

  16. 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

  17. A mixed quantum-classical molecular dynamics study of anti-tetrol and syn-tetrol dissolved in liquid chloroform II: infrared emission spectra, vibrational excited-state lifetimes, and nonequilibrium hydrogen-bond dynamics.

    Science.gov (United States)

    Kwac, Kijeong; Geva, Eitan

    2013-11-21

    The effect of vibrational excitation and relaxation of the hydroxyl stretch on the hydrogen-bond structure and dynamics of stereoselectively synthesized syn-tetrol and anti-tetrol dissolved in deuterated chloroform are investigated via a mixed quantum-classical molecular dynamics simulation. Emphasis is placed on the changes in hydrogen-bond structure upon photoexcitation and the nonequilibrium hydrogen-bond dynamics that follows the subsequent relaxation from the excited to the ground vibrational state. The propensity to form hydrogen bonds is shown to increase upon photoexcitation of the hydroxyl stretch, thereby leading to a sizable red-shift of the infrared emission spectra relative to the corresponding absorption spectra. The vibrational excited state lifetimes are calculated within the framework of Fermi's golden rule and the harmonic-Schofield quantum correction factor, and found to be sensitive reporters of the underlying hydrogen-bond structure. The energy released during the relaxation from the excited to the ground state is shown to break hydrogen bonds involving the relaxing hydroxyl. The spectral signature of this nonequilibrium relaxation process is analyzed in detail.

  18. Prospective bonding applications

    Science.gov (United States)

    Ancenay, H.; Benazet, D.

    1981-07-01

    Adhesive bonding in industry and in the laboratory is surveyed and prospects for its wider utilization are assessed. The economic impact of bonding technology on industry is discussed. Research is reviewed, centering on the development of nondestructive testing and inspection techniques. Traditional (wood) as well as new materials susceptible to bonding are considered. Applications in construction and civil engineering, in aeronautics, and in the automobile industry are covered. The use of glues in mechanical constructions, in assembling cylindrical parts, and in metal-metal bonding are examined. Hybrid assembling and bonding of composite materials are included.

  19. The effect of repeated bonding on the shear bond strength of different resin cements to enamel and dentin.

    Science.gov (United States)

    Bulut, Ali Can; Atsü, Saadet Sağlam

    2017-02-01

    Cementation failures of restorations are frequently observed in clinical practice. The purpose of this study is to compare the effect of initial and repeated bonding on the bond strengths of different resin cements to enamel and dentin. Ninety human maxillary central incisors were bisected longitudinally. The 180 tooth halves were divided into 2 groups (n = 90) for enamel and dentin bonding. The enamel and dentin groups were further divided into 3 groups (n = 30) for different resin cement types. Composite resin (Filtek Ultimate) cylinders (3 × 3 mm) were prepared and luted to enamel and dentin using Variolink II (Group V), RelyX ARC (Group R), or Panavia F 2.0 (Group P) resin cement. After 24 hours, initial shear bond strengths of the resin cements to enamel and dentin were measured. Using new cylinders, the specimens were de-bonded and re-bonded twice to measure the first and the second bond strengths to enamel and dentin. Failure modes and bonding interfaces were examined. Data were statistically analyzed. Initial and repeated bond strengths to enamel were similar for all the groups. The first (15.3 ± 2.2 MPa) and second (10.4 ± 2.2 MPa) bond strengths to dentin were significantly higher in Group V (Pdentin groups were significantly lower than initial and first bond strengths to dentin (Pdentin. Bond strength to dentin decreases after the first re-bonding for all resin cements.

  20. Bonding of dual-curing resin cements to dentin.

    Science.gov (United States)

    Asmussen, Erik; Peutzfeldt, Anne

    2006-10-01

    The purpose of the study was three-fold: 1) to determine the strength of the bond between a number of dual-curing resin cements and dentin treated with corresponding adhesive systems, 2) to determine the effect on bond strength of not light curing the cements, and 3) to investigate whether application of a solution of sodium sulfinate or ascorbic acid would increase the bond strength in the cases where the manufacturer's version of an adhesive system resulted in low bond strength with chemically cured cement, ie, cement cured without light. The adhesive systems comprised 5 simplified systems (Adper Scotchbond 1 XT, ED Primer II, Excite DSC, OptiBond Solo Plus, and Prime and Bond NT), and as controls, two three-step etch and rinse systems (Adper Scotchbond Multi-Purpose Plus and Gluma Solid Bond). The corresponding dual-curing resin cements were RelyX ARC, Panavia F 2.0, Variolink II, Nexus 2, Calibra, RelyX ARC, and 2Bond2. The cements were either light and chemically cured or only chemically cured. The adhesive systems were used as recommended by the manufacturers, which for some systems involved inclusion of a so-called activator or catalyst when used with chemically cured cement. Sodium sulfinate and ascorbic acid were applied as a 1% ethanol solution. The bond strengths were measured in shear after storing specimens for 24 h in 37 degree C water. When the dual-curing resin cements had been both light and chemically cured, the bond strengths increased in this order: Gluma Solid Bond cements decreased the bond strengths with OptiBond Solo Plus and Prime and Bond NT. The use of activator in conjunction with OptiBond Solo Plus and Prime and Bond NT increased the bond strength to chemically cured cement, but not to the level obtained when the cement was both light and chemically cured. The use of the catalyst of Adper Scotchbond Multi-Purpose Plus did not increase the bond strength with chemically cured cement. Pretreatment with a solution of sodium sulfinate or

  1. BOND: Bayesian Oxygen and Nitrogen abundance Determinations

    Science.gov (United States)

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

    2018-01-01

    BOND determines oxygen and nitrogen abundances in giant H II regions by comparison with a large grid of photoionization models. The grid spans a wide range in O/H, N/O and ionization parameter U, and covers different starburst ages and nebular geometries. Unlike other statistical methods, BOND relies on the [Ar III]/[Ne III] emission line ratio to break the oxygen abundance bimodality. By doing so, it can measure oxygen and nitrogen abundances without assuming any a priori relation between N/O and O/H. BOND takes into account changes in the hardness of the ionizing radiation field, which can come about due to the ageing of H II regions or the stochastically sampling of the IMF. The emission line ratio He I/Hβ, in addition to commonly used strong lines, constrains the hardness of the ionizing radiation field. BOND relies on the emission line ratios [O III]/Hβ, [O II]/Hβ and [N II]/Hβ, [Ar III]/Hβ, [Ne III]/Hβ, He I/Hβ as its input parameters, while its output values are the measurements and uncertainties for O/H and N/O.

  2. Synthesis, crystal structures, hydrogen bonding graph-sets and ...

    African Journals Online (AJOL)

    The complex consists of discrete cations (+II) and one perchlorate anion, the cations existing in a slightly distorted octahedral complex with bonding through the heterocyclic and oxime nitrogen atoms. The structure is held together through N-H…O, O-H…O and C-H...O hydrogen bonds occurring between the coordinated ...

  3. A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. II. Backbone-local potentials of coarse-grained O 1 →4 -bonded polyglucose chains

    Science.gov (United States)

    Lubecka, Emilia A.; Liwo, Adam

    2017-09-01

    Based on the theory of the construction of coarse-grained force fields for polymer chains described in our recent work [A. K. Sieradzan et al., J. Chem. Phys. 146, 124106 (2017)], in this work effective coarse-grained potentials, to be used in the SUGRES-1P model of polysaccharides that is being developed in our laboratory, have been determined for the O ⋯O ⋯O virtual-bond angles (θ ) and for the dihedral angles for rotation about the O ⋯O virtual bonds (γ ) of 1 → 4 -linked glucosyl polysaccharides, for all possible combinations of [α ,β ]-[d,l]-glucose. The potentials of mean force corresponding to the virtual-bond angles and the virtual-bond dihedral angles were calculated from the free-energy surfaces of [α ,β ]-[d,l]-glucose pairs, determined by umbrella-sampling molecular-dynamics simulations with the AMBER12 force field, or combinations of the surfaces of two pairs sharing the overlapping residue, respectively, by integrating the respective Boltzmann factor over the dihedral angles λ for the rotation of the sugar units about the O ⋯O virtual bonds. Analytical expressions were subsequently fitted to the potentials of mean force. The virtual-bond-torsional potentials depend on both virtual-bond-dihedral angles and virtual-bond angles. The virtual-bond-angle potentials contain a single minimum at about θ =14 0° for all pairs except β -d-[α ,β ] -l-glucose, where the global minimum is shifted to θ =150° and a secondary minimum appears at θ =90°. The torsional potentials favor small negative γ angles for the α -d-glucose and extended negative angles γ for the β -d-glucose chains, as observed in the experimental structures of starch and cellulose, respectively. It was also demonstrated that the approximate expression derived based on Kubo's cluster-cumulant theory, whose coefficients depend on the identity of the disugar units comprising a trisugar unit that defines a torsional potential, fits simultaneously all

  4. Exploring the nature of the H-bonds between the human class II MHC protein, HLA-DR1 (DRB*0101) and the influenza virus hemagglutinin peptide, HA306-318, using the quantum theory of atoms in molecules.

    Science.gov (United States)

    Aray, Yosslen; Aguilera-García, Ricardo; Izquierdo, Daniel R

    2018-01-02

    The nature of the H-bonds between the human protein HLA-DR1 (DRB*0101) and the hemagglutinin peptide HA306-318 has been studied using the Quantum Theory of Atoms in Molecules for the first time. We have found four H-bond groups: one conventional CO··HN bond group and three nonconventional CO··HC, π··HC involving aromatic rings and HN··HCaliphatic groups. The calculated electron density at the determined H-bond critical points suggests the follow protein pocket binding trend: P1 (2,311) > P9 (1.109) > P4 (0.950) > P6 (0.553) > P7 (0.213) which agrees and reveal the nature of experimental findings, showing that P1 produces by a long way the strongest binding of the HLA-DR1 human protein molecule with the peptide backbone as consequence of the vast number of H-bonds in the P1 area and at the same time the largest specific binding of the peptide Tyr308 residue with aromatic residues located at the binding groove floor. The present results suggest the topological analysis of the electronic density as a valuable tool that allows a non-arbitrary partition of the pockets binding energy via the calculated electron density at the determined critical points.

  5. Weak bond screening system

    Science.gov (United States)

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

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

  6. Chemical bonding technology

    Science.gov (United States)

    Plueddemann, E.

    1986-01-01

    Primers employed in bonding together the various material interfaces in a photovoltaic module are being developed. The approach develops interfacial adhesion by generating actual chemical bonds between the various materials bonded together. The current status of the program is described along with the progress toward developing two general purpose primers for ethylene vinyl acetate (EVA), one for glass and metals, and another for plastic films.

  7. 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...

  8. Fabrication of two supramolecular self-assemblies of Mn(II)-dicarboxylates with trans-4,4‧-azobispyridine: Analysis of H-bonding interactions with Hirshfeld surfaces and DFT calculations

    Science.gov (United States)

    Dey, Rajdip; Bhattacharya, Biswajit; Mondal, Pallab; Mondal, Rajarshi; Ghoshal, Debajyoti

    2014-06-01

    Reactions with an aliphatic dicarboxylate (oxalate) as well as an aromatic dicarboxylate (terepthalate) in combination with an N,N‧ donor ligand (trans-4,4‧-azobispyridine) results two new coordination polymer of divalent manganese, namely {[Mn(azbpy)(H2O)4]·(bdc)·(H2O)2}n, (1) and {[Mn(ox)(H2O)2]·(azbpy)·(H2O)2}n,(2). Both the coordination polymers have one dimensional structure and extended to two-dimension by means of H-bonding. Interestingly, in solid state structure, the hydrogen bonding interaction recognizes the dicarboxylate (bdc) in case of 1 and N donor ligands (azbpy) in 2. The variation in the use of dicarboxylates, creates here a huge variation in the co-ordination modes of the metal ion as well as in the supramolecular structure within the crystal of 1 and 2. The contribution of various types of non-covalent forces are quantitatively explained in the light of Hrishfield surface analysis, which justifies the role of hydrogen bonding in the recognition of the above organic linkers. A DFT calculation of NBO also gives a quantitative understanding of the formation of the solid state structure by H-bonding. A thermogravimetric analysis, solid state fluorescence spectra and EPR spectroscopic study of the complexes have also performed which also nicely corroborated their crystal structures.

  9. Atomic Structure and Valence: Level II, Unit 10, Lesson 1; Chemical Bonding: Lesson 2; The Table of Elements: Lesson 3; Electrolysis: Lesson 4. Advanced General Education Program. A High School Self-Study Program.

    Science.gov (United States)

    Manpower Administration (DOL), Washington, DC. Job Corps.

    This self-study program for high-school level contains lessons on: Atomic Structure and Valence, Chemical Bonding, The Table of Elements, and Electrolysis. Each of the lessons concludes with a Mastery Test to be completed by the student. (DB)

  10. 27 CFR 24.147 - Operations bond or unit bond.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Operations bond or unit... § 24.147 Operations bond or unit bond. Notwithstanding the provisions of § 24.146, each person... amended, give an operations bond or unit bond in accordance with the applicable provisions of 27 CFR part...

  11. Comparison of Gold Bonding with Mercury Bonding

    NARCIS (Netherlands)

    Kraka, Elfi; Filatov, Michael; Cremer, Dieter

    2009-01-01

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

  12. Mother-Child Bonding.

    Science.gov (United States)

    Pearce, Joseph Chilton

    1994-01-01

    Examines the nature of mother-child bonding from the prenatal stage through early infancy, discussing how the mother's actions, even before birth, stimulate her child's senses. Explains the crucial role that physical contact, breastfeeding, and visual stimuli have on mother-child bonding in human and animal newborns. (MDM)

  13. Chemical Bonds I

    Science.gov (United States)

    Sanderson, R. T.

    1972-01-01

    Chemical bonding is discussed from a bond energy, rather than a wave mechanics, viewpoint. This approach is considered to be more suitable for the average student. (The second part of the article will appear in a later issue of the journal.) (AL)

  14. Corporate Bonds in Denmark

    DEFF Research Database (Denmark)

    Tell, Michael

    2015-01-01

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

  15. Water's Hydrogen Bond Strength

    CERN Document Server

    Chaplin, Martin

    2007-01-01

    Water is necessary both for the evolution of life and its continuance. It possesses particular properties that cannot be found in other materials and that are required for life-giving processes. These properties are brought about by the hydrogen bonded environment particularly evident in liquid water. Each liquid water molecule is involved in about four hydrogen bonds with strengths considerably less than covalent bonds but considerably greater than the natural thermal energy. These hydrogen bonds are roughly tetrahedrally arranged such that when strongly formed the local clustering expands, decreasing the density. Such low density structuring naturally occurs at low and supercooled temperatures and gives rise to many physical and chemical properties that evidence the particular uniqueness of liquid water. If aqueous hydrogen bonds were actually somewhat stronger then water would behave similar to a glass, whereas if they were weaker then water would be a gas and only exist as a liquid at sub-zero temperature...

  16. 25 CFR 162.235 - What form of bond can be accepted under an agricultural lease?

    Science.gov (United States)

    2010-04-01

    ... Treasury securities that: (i) Have a market value at least equal to the bond amount; and (ii) Are... 25 Indians 1 2010-04-01 2010-04-01 false What form of bond can be accepted under an agricultural... WATER LEASES AND PERMITS Agricultural Leases Lease Requirements § 162.235 What form of bond can be...

  17. Effect of moist bonding on composite/enamel bond strength.

    Science.gov (United States)

    Moll, Karlheinz; Gärtner, Thomas; Haller, Bernd

    2002-04-01

    To evaluate the effect of moist bonding on shear bond strength of resin-based composite to enamel using different adhesive systems. Six restorative systems were selected for this study: OptiBond FL/Prodigy, Solid Bond/Charisma F, Syntac Single Component/Tetric, Prime&Bond 2.1/Spectrum TPH, Single Bond/Z100, Etch&Prime 3.0/Degufill Mineral. Flat enamel surfaces were ground on the buccal and lingual aspects of 80 extracted human molars. OptiBond FL and Solid Bond were tested with and without primer application. Prior to application of the adhesives, the enamel was either carefully dried with compressed air (dry bonding) or blot dried with a cotton pellet (moist bonding). Shear bond strength was determined with a universal testing machine after 24-hour storage in 0.9% NaCl at 37 degrees C. Moist bonding did not significantly affect shear bond strength to enamel of the adhesives tested except for Solid Bond without primer application. Primer contamination of the etched enamel did not significantly influence bond strength, neither in the dry bonding nor in the moist bonding group. Of all adhesives tested in both groups, the highest mean bond strength was observed with Prime&Bond 2.1 and the lowest with Etch&Prime 3.0.

  18. Rectangular grids formed by hydrogen-bonding interactions ...

    Indian Academy of Sciences (India)

    Administrator

    Rectangular grids formed by hydrogen-bonding interactions between successive chains of linear polymers. [Co(II)-4,4¢-bpy-Co(II)]n and their inclusion properties: Synthesis and single crystal investigations. E SURESH 1 and MOHAN M BHADBHADE 2. 1Silicates and Catalysis Division, Central Salt & Marine Chemicals ...

  19. Direct catalytic oxyamination of benzene to aniline over Cu(II) nanoclusters supported on CuCr2O4 spinel nanoparticles via simultaneous activation of C-H and N-H bonds.

    Science.gov (United States)

    Acharyya, Shankha S; Ghosh, Shilpi; Bal, Rajaram

    2014-11-11

    We report the facile synthesis of a highly efficient, reusable catalyst comprising Cu(II) nanoclusters supported on CuCr2O4 spinel nanoparticles for the oxyamination of benzene to aniline (H2O2 + NH3) under mild aqueous reaction conditions. The synergy between the Cu(II) nanoclusters and CuCr2O4 spinel nanoparticles plays the most vital role towards its high catalytic activity.

  20. 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 (Pbrackets to the glazed ceramic restorations with enough tensile bond strength.

  1. Indirect bonding technique in orthodontics

    National Research Council Canada - National Science Library

    Kübra Yıldırım; Banu Sağlam Aydınatay

    2016-01-01

    ‘Direct Bonding Technique’ which allows the fixed orthodontic appliances to be directly bonded to teeth without using bands decreased the clinic time for bracket bonding and increased esthetics and oral hygiene during orthodontic treatment...

  2. Limits to Arbitrage in Sovereign Bonds

    DEFF Research Database (Denmark)

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

    ), 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......, through changes in the quotes posted by market makers and the reactions of arbitrageurs, and price discovery, through the transmission of price shocks between markets. We use data from the cash and futures markets, at the millisecond level, in the context of the Italian sovereign bond markets during...... 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...

  3. Can laccases catalyze bond cleavage in lignin?

    DEFF Research Database (Denmark)

    Munk, Line; Sitarz, Anna Katarzyna; Kalyani, Dayanand

    2015-01-01

    these enzymes may help degrading lignin, using oxygen as the oxidant. Laccases can catalyze polymerization of lignin, but the question is whether and how laccases can directly catalyze modification of lignin via catalytic bond cleavage. Via a thorough review of the available literature and detailed...... illustrations of the putative laccase catalyzed reactions, including the possible reactions of the reactive radical intermediates taking place after the initial oxidation of the phenol-hydroxyl groups, we show that i) Laccase activity is able to catalyze bond cleavage in low molecular weight phenolic lignin...... model compounds; ii) For laccases to catalyze inter-unit bond cleavage in lignin substrates, the presence of a mediator system is required. Clearly, the higher the redox potential of the laccase enzyme, the broader the range of substrates, including o- and p-diphenols, aminophenols, methoxy...

  4. Transversely Compressed Bonded Joints

    DEFF Research Database (Denmark)

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

    2012-01-01

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

  5. Neutron imaging inspections of composite honeycomb adhesive bonds

    Energy Technology Data Exchange (ETDEWEB)

    Hungler, P.C., E-mail: paul.hungler@rmc.ca [Department of Chemistry and Chemical Engineering, Royal Military College of Canada, 13 General Crerar Cres, Kingston, Ontario, K7K 7B4 (Canada); Bennett, L.G.I.; Lewis, W.J. [Department of Chemistry and Chemical Engineering, Royal Military College of Canada, 13 General Crerar Cres, Kingston, Ontario, K7K 7B4 (Canada); Schulz, M.; Schillinger, B. [FRM-II, Technische Universitaet Muenchen (Germany)

    2011-09-21

    Numerous commercial and military aircraft, including the Canadian Forces CF188 Hornet, use composite honeycomb structures in the design of their flight control surfaces (FCS). These structures provide excellent strength to weight ratios, but are often susceptible to degradation from moisture ingress. Once inside the honeycomb structure moisture causes the structural adhesive bonds to weaken, which can lead to complete failure of the FCS in flight. There are two critical structural adhesive bonds: the node bond and the filet bond. The node bond is integral to the honeycomb portion of the composite core and is located between the honeycomb cells. The filet bond is the adhesive bond located between the skin and the core. In order to asses overall structural degradation and develop repair procedures, it is important to determine the degree of degradation in each type of bond. Neutron radiography and tomography of the adhesive bonds was conducted at the Royal Military College (RMC) and FRM-II. Honeycomb samples were manufactured from FCS with in-service water ingress. The radiographs and tomograms provided important information about the degree of degradation in the core as well as about which adhesive bonds are more susceptible. The information obtained from this study will help to develop repair techniques and assess the flight worthiness of FCS.

  6. Safe and Liquid Mortgage Bonds

    DEFF Research Database (Denmark)

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

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

  7. Bonding with Your Baby

    Science.gov (United States)

    ... in infant massage in your area. Breastfeeding and bottle-feeding are both natural times for bonding. Infants respond ... milk you've pumped, the staff, including a lactation consultant, can help you make the transition to ...

  8. Low temperature vibrational spectroscopy. II. Evidence for order–disorder phase transitions due to weak C–H···Cl hydrogen bonding in tetramethylammonium hexachloroplatinate (IV), -tellurate (IV), and -stannate (IV) and the related perdeuterated compounds

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    1978-01-01

    and it is suggested that the phase transitions are caused by an ordering of rotationally disordered methyl groups via the formation of weak C–H···Cl hydrogen bonds at low temperatures. The transition temperatures and hence the interactions are shown to depend on both the kind of hydrogen isotope and metal present...... torsions and other noncubic features play a role, especially in spectra at low temperatures. Possible site symmetries of the [PtCl6]2− ion, which cannot have strictly Oh symmetry in either phase, have been deduced. The spectra of a mixed Pt : Te compound showed that the hexachlorometallate anions vibrate...

  9. Handbook of wafer bonding

    CERN Document Server

    Ramm, Peter; Taklo, Maaike M V

    2011-01-01

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

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

    Directory of Open Access Journals (Sweden)

    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.

  11. Effect of Self-etching Adhesives on the Bond Strength of Glass-Ionomer Cements.

    Science.gov (United States)

    Jaberi Ansari, Zahra; Panahandeh, Narges; Tabatabaei Shafiei, Zahra Sadat; Akbarzadeh Baghban, Alireza

    2014-11-01

    Adequate bond strength between glass ionomer cements and composite resin is necessary for the success of the sandwich technique. This study assessed the micro-shear bond strength of composite resin to glass-ionomer cements (GIC) using self-etch adhesives with different pH values. One hundred specimens (6×4×2 mm) were made using Fuji II and Fuji II LC GICs and treated with different adhesives as follows: Group 1:Fuji II+ Adper Prompt L-Pop, Group-2: Fuji II+SE bond, Group-3: Fuji II + AdheSE, Group-4:Fuji II+ Protect bond, Group-5: Fuji II + Single bond, Group-6:Fuji II LC+ Adper Prompt LPop, Group-7: Fuji II LC+SE bond, Group-8:Fuji II LC+ AdheSE, Group-9: Fuji II LC+ Protect bond, and Group-10: Fuji II LC+ Single bond. Each group consisted of 10 specimens. A cylinder of Z100 composite resin was placed on each sample and light cured. After 24 hours of water storage (37°C), the specimens were subjected to micro-shear bond strength tests (0.5 mm/min). Data were analyzed using two-way ANOVA and Tukey's test. The mean micro-shear bond strength of groups 1-10 was 11.66±1.79, 16.50±1.85, 18.47±1.77, 13.95±1.77, 15.27±1.49, 15.14±0.90, 20.03±1.19, 17.48±3.00, 16.24±1.98 and 16.03±1.49 MPa, respectively. There were significant differences between groups 1 and 7 (P0.05). Fuji II LC showed higher bond strength than Fuji II (Padhesive had no significant effect on micro-shear bond strength of glass-ionomer to composite resin. Resin modified glass ionomer cement (RMGIC) exhibited higher bond strength than the conventional GIC.

  12. Effect of Self-etching Adhesives on the Bond Strength of Glass-Ionomer Cements.

    Directory of Open Access Journals (Sweden)

    Zahra Jaberi Ansari

    2014-12-01

    Full Text Available Adequate bond strength between glass ionomer cements and composite resin is necessary for the success of the sandwich technique.This study assessed the micro-shear bond strength of composite resin to glass-ionomer cements (GIC using self-etch adhesives with different pH values.One hundred specimens (6×4×2 mm were made using Fuji II and Fuji II LC GICs and treated with different adhesives as follows: Group 1:Fuji II+ Adper Prompt L-Pop, Group-2: Fuji II+SE bond, Group-3: Fuji II + AdheSE, Group-4:Fuji II+ Protect bond, Group-5: Fuji II + Single bond, Group-6:Fuji II LC+ Adper Prompt LPop, Group-7: Fuji II LC+SE bond, Group-8:Fuji II LC+ AdheSE, Group-9: Fuji II LC+ Protect bond, and Group-10: Fuji II LC+ Single bond. Each group consisted of 10 specimens. A cylinder of Z100 composite resin was placed on each sample and light cured. After 24 hours of water storage (37°C, the specimens were subjected to micro-shear bond strength tests (0.5 mm/min. Data were analyzed using two-way ANOVA and Tukey's test.The mean micro-shear bond strength of groups 1-10 was 11.66±1.79, 16.50±1.85, 18.47±1.77, 13.95±1.77, 15.27±1.49, 15.14±0.90, 20.03±1.19, 17.48±3.00, 16.24±1.98 and 16.03±1.49 MPa, respectively. There were significant differences between groups 1 and 7 (P0.05. Fuji II LC showed higher bond strength than Fuji II (P<0.05.Type of self-etch adhesive had no significant effect on micro-shear bond strength of glass-ionomer to composite resin. Resin modified glass ionomer cement (RMGIC exhibited higher bond strength than the conventional GIC.

  13. Four-year clinical evaluation of Class II nano-hybrid resin composite restorations bonded with a one-step self-etch and a two-step etch-and-rinse adhesive

    DEFF Research Database (Denmark)

    van Dijken, Jan W V; Pallesen, Ulla

    2011-01-01

    The objective of this prospective clinical trial was to evaluate the 4-year clinical performance of an ormocer-based nano-hybrid resin composite (Ceram X; Dentsply/DeTrey) in Class II restorations placed with a one-step self-etch (Xeno III; Dentsply/DeTrey) and two-step etch-and-rinse adhesive...

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

    Science.gov (United States)

    Chidambaram, Aparna

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

  15. Role of metal d states in II-VI semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Wei, S.; Zunger, A.

    1988-05-15

    All-electron band-structure calculations and photoemission experiments on II-VI semiconductors both exhibit a metal d subband inside the main valence band. It has nevertheless been customary in pseudopotential and tight-binding approaches to neglect the metal d band by choosing Hamiltonian parameters which place this band inside the chemically inert atomic cores. Using all-electron self-consistent electronic-structure techniques (which treat the outermost d electrons on the same footing as other valence electrons) and comparing the results to those obtained by methods which remove the d band from the valence spectrum, we study their effects on valence properties. For II-VI semiconductors we find that p-d repulsion and hybridization (i) lower the band gaps, (ii) reduce the cohesive energy, (iii) increase the equilibrium lattice parameters, (iv) reduce the spin-orbit splitting, (v) alter the sign of the crystal-field splitting, (vi) increase the valence-band offset between common-anion II-VI semiconductors, and (vii) modify the charge distributions of various II-VI systems and their alloys. p-d repulsion is also shown to be responsible for the occurrence of deep Cu acceptor levels in II-VI semiconductors (compared with shallow acceptors of Zn in III-V), for the anomalously small band gaps in chalcopyrites, and for the negative exchange splitting in ferromagnetic MnTe.

  16. Romanian government bond market

    Directory of Open Access Journals (Sweden)

    Cornelia POP

    2012-12-01

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

  17. Asymmetric bifurcated halogen bonds.

    Science.gov (United States)

    Novák, Martin; Foroutan-Nejad, Cina; Marek, Radek

    2015-03-07

    Halogen bonding (XB) is being extensively explored for its potential use in advanced materials and drug design. Despite significant progress in describing this interaction by theoretical and experimental methods, the chemical nature remains somewhat elusive, and it seems to vary with the selected system. In this work we present a detailed DFT analysis of three-center asymmetric halogen bond (XB) formed between dihalogen molecules and variously 4-substituted 1,2-dimethoxybenzene. The energy decomposition, orbital, and electron density analyses suggest that the contribution of electrostatic stabilization is comparable with that of non-electrostatic factors. Both terms increase parallel with increasing negative charge of the electron donor molecule in our model systems. Depending on the orientation of the dihalogen molecules, this bifurcated interaction may be classified as 'σ-hole - lone pair' or 'σ-hole - π' halogen bonds. Arrangement of the XB investigated here deviates significantly from a recent IUPAC definition of XB and, in analogy to the hydrogen bonding, the term bifurcated halogen bond (BXB) seems to be appropriate for this type of interaction.

  18. Strength of Chemical Bonds

    Science.gov (United States)

    Christian, Jerry D.

    1973-01-01

    Students are not generally made aware of the extraordinary magnitude of the strengths of chemical bonds in terms of the forces required to pull them apart. Molecular bonds are usually considered in terms of the energies required to break them, and we are not astonished at the values encountered. For example, the Cl2 bond energy, 57.00 kcal/mole, amounts to only 9.46 x 10(sup -20) cal/molecule, a very small amount of energy, indeed, and impossible to measure directly. However, the forces involved in realizing the energy when breaking the bond operate over a very small distance, only 2.94 A, and, thus, f(sub ave) approx. equals De/(r - r(sub e)) must be very large. The forces involved in dissociating the molecule are discussed in the following. In consideration of average forces, the molecule shall be assumed arbitrarily to be dissociated when the atoms are far enough separated so that the potential, relative to that of the infinitely separated atoms, is reduced by 99.5% from the potential of the molecule at the equilibrium bond length (r(sub e)) for Cl2 of 1.988 A this occurs at 4.928 A.

  19. Crystal structure of an unknown solvate of {2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene]diphenolato-κ4O,N,N′,O′}(N-ferrocenylisonicotinamide-κN1cobalt(II: a CoII–salen complex that forms hydrogen-bonded dimers

    Directory of Open Access Journals (Sweden)

    Bryan Brautigam

    2015-09-01

    Full Text Available The title compound, [CoFe(C5H5(C16H14N2O2(C11H9N2O], was prepared as an air-stable red–brown solid by mixing equimolar amounts of {2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene]diphenolato}cobalt(II and N-ferrocenylisonicotinamide in dry dichloromethane under nitrogen and was characterized by ESI–MS, IR, and single-crystal X-ray diffraction. The structure at 100 K has triclinic (P-1 symmetry and indicates that the complex crystallizes as a mixture of λ and δ conformers. It exhibits the expected square pyramidal geometry about Co, and forms hydrogen-bonded dimers through amide N—H groups and phenolate O atoms on an adjacent molecule. The involvement of only half of the salen ring structure in hydrogen-bonding interactions results in slight folding of the salen ring away from the pyridine coordination site in the δ conformer with an inter-salicylidene fold angle of 9.9 (7°. In contrast, the λ conformer is nearly planar. The dimers pack into an open structure containing channels filled with highly disordered solvent molecules. These solvent molecules' contributions to the intensity data were removed with the SQUEEZE procedure [Spek (2015. Acta Cryst. C71, 9–18] available in PLATON.

  20. Bond durability of resin cements to Au-Pd-Ag alloy under cyclic impact load.

    Science.gov (United States)

    Ohsawa, Masahiro; Yokota, Hiroaki; Yoshihiko, Hayashi

    2004-06-01

    The bond durability of resin cements to a 12% Au-Pd-Ag alloy was studied through cyclic impact tests with different loads. A piece of casting alloy was bonded to a cast block with two types of resin cements, Super Bond C&B and Bistite II. A shear load was applied onto a small piece of alloy until debonding of the specimen, using different weights of plungers, 130 g, 230 g, 330 g and 430 g. The specimen bonded with Super Bond exhibited a higher resistance than that with Bistite II. The fracture modes of the debonded cements were completely different from each other. That is, Bistite II showed a bulk fracture of cement by the crack penetrating through the cement layer. On the other hand, Super Bond showed damages limited to the surface and no bulk fracture. The mode of fracture was dependent not on the loading weight but the types of resin cements used.

  1. Effect of phosphoric acid etching on the shear bond strength of two self-etch adhesives

    Directory of Open Access Journals (Sweden)

    Camila SABATINI

    2013-01-01

    Full Text Available Objective To evaluate the effect of optional phosphoric acid etching on the shear bond strength (SBS of two self-etch adhesives to enamel and dentin. Material and Methods Ninety-six bovine mandibular incisors were ground flat to obtain enamel and dentin substrates. A two-step self-etch adhesive (FL-Bond II and a one-step self-etch adhesive (BeautiBond were applied with and without a preliminary acid etching to both the enamel and dentin. The specimens were equally and randomly assigned to 4 groups per substrate (n=12 as follows: FL-Bond II etched; FL-Bond II un-etched; BeautiBond etched; BeautiBond un-etched. Composite cylinders (Filtek Z100 were bonded onto the treated tooth structure. The shear bond strength was evaluated after 24 hours of storage (37°C, 100% humidity with a testing machine (Ultra-tester at a speed of 1 mm/min. The data was analyzed using a two-way ANOVA and post-hoc Tukey's test with a significance level of p<0.05. A field emission scanning electron microscope was used for the failure mode analysis. Results Both adhesives evidenced a significant decrease in the dentin SBS with the use of an optional phosphoric acid-etching step (p<0.05. Preliminary phosphoric acid etching yielded significantly higher enamel SBS for FL-Bond II (p<0.05 only, but not for BeautiBond. FL-Bond II applied to un-etched dentin demonstrated the highest mean bond strength (37.7±3.2 MPa and BeautiBond applied to etched dentin showed the lowest mean bond strength (18.3±6.7 MPa among all tested groups (p<0.05. Conclusion The use of a preliminary acid-etching step with 37.5% phosphoric acid had a significant adverse effect on the dentin bond strength of the self-etch adhesives evaluated while providing improvement on the enamel bond strength only for FL-Bond II. This suggests that the potential benefit that may be derived from an additional etching step with phosphoric acid does not justify the risk of adversely affecting the bond strength to dentin.

  2. Hydrogen bonded supramolecular materials

    CERN Document Server

    Li, Zhan-Ting

    2015-01-01

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

  3. Theoretical Study of the Structural, Electronic, Chemical Bonding and Optical Properties of the A21 am Orthorhombic SrBi2Ta2O9

    Science.gov (United States)

    Tian, Yang; Zeng, Wei; Liu, Qi-Jun; Liu, Zheng-Tang

    2018-02-01

    The structural parameters, density of states, electronic band structure, charge density, and optical properties of orthorhombic SrBi2Ta2O9 have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principle density functional theory (DFT). The calculated structural parameters were in agreement with the previous theoretical and experimental data. The band structure showed an indirect (S to Γ) band gap with 2.071 eV. The chemical bonding along with population analysis has been studied. The complex dielectric function, refractive index, and extinction coefficient were calculated to understand the optical properties of this compound, which showed an optical anisotropy in the components of polarization directions (100), (010), and (001).

  4. Bond strength comparison of color change adhesives for orthodontic bonding.

    Science.gov (United States)

    Duers, Michael W; English, Jeryl D; Ontiveros, Joe C; Powers, John M; Bussa, Harry I; Frey, Gary N; Gallerano, Ronald L; Paige, Sebastian Z

    2011-03-01

    This study investigated whether three different color change light-cured orthodontic bonding adhesives have comparable shear bond strengths to a conventional light-cured orthodontic bonding adhesive. The sample of 240 bovine incisors was divided into four groups of 60 each. Each group tested one of four orthodontic bonding adhesives: 3M Unitek Transbond PLUS, Ormco Gréngloo, Ormco Blúgloo, and 3M Unitek Transbond XT (control). The four groups were further divided into two subgroups of 30 with shear bond strength tested at two different times (15 minutes and 24 hours) post-bond. The shear bond strength was measured on a universal testing machine. The data were analyzed by two-way analysis of variance and post-hoc comparisons (Fisher's PLSD) at the 0.05 level of significance. The average shear bond strength was greater at 24 hours than at 15 minutes for Transbond PLUS, Blúgloo, and Transbond XT. For Gréngloo, the average shear bond strength was greater at 15 minutes than at 24 hours. Gréngloo tested at 15 minutes had the highest average shear bond strength. Gréngloo tested at 24 hours had the lowest average shear bond strength. All four orthodontic bonding adhesives demonstrated bond strengths considered to be clinically acceptable for orthodontic purposes.

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

    OpenAIRE

    Poptani, Bruhvi; Gohil, K. S.; Ganjiwale, Jaishree; Shukla, Manisha

    2012-01-01

    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 on...

  6. [Direct bonding in orthodontics].

    Science.gov (United States)

    Hablützel, W

    1976-03-01

    Composite materials have been used to attach orthodontic brackets on the conditioned enamel surface. A method of direct bonding with Enamelite of metal brackets with a mechanical retention on the basis is described. Clinical experience with the adhesive technique, its range of indication and possible failures are discussed in several case reports.

  7. First-principles investigation of impurity concentration influence on bonding behavior, electronic structure and visible light absorption for Mn-doped BiOCl photocatalyst

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Xiaochao; Zhao Lijun [Institute of Clean Technique for Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024 (China); Fan Caimei, E-mail: fancm@163.com [Institute of Clean Technique for Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024 (China); Liang Zhenhai [Institute of Clean Technique for Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024 (China); Han Peide [College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024 (China)

    2012-11-01

    We performed first-principles calculation to investigate the bonding behavior, electronic structure and visible light absorption of Mn{sub x}Bi{sub 1-x}OCl (x=0, 0.0625, 0.09375 and 0.125) using density functional theory (DFT) within a plane-wave ultrasoft pseudopotential scheme. The relaxed structural parameters are consistent with the experimental results. The bonding behavior, bond orders, Mulliken charges and bond populations as well as formation energies are obtained. The calculated band structures and density of states show that Mn incorporation results in some impurity energy levels of Mn 3d states in forbidden band as well as valence band and conduction band, and that Mn 3d states, for the modest Mn doping concentration, not only can act as the capture center of excited electrons under longer wavelength light irradiation, but also may trap the photo-excited holes, improving the transfer of photo-excited carriers to the reactive sites. Our calculated optical absorption spectra exhibit that the spectral absorption edge is obviously red-shifted and extends to the visible, red and infrared light region due to the incorporation of Mn. Our calculated absorption spectra are in excellent agreement with the experimental results of Mn-doped BiOCl photocatalyst.

  8. 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.

  9. Indirect bonding technique in orthodontics

    Directory of Open Access Journals (Sweden)

    Kübra Yıldırım

    2016-08-01

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

  10. 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.

  11. Adhesive primers for bonding cobalt-chromium alloy to resin.

    Science.gov (United States)

    Yoshida, K; Kamada, K; Atsuta, M

    1999-06-01

    This study evaluated the effect of five adhesive primers on the shear bond strength of a self-curing resin to cobalt-chromium (Co-Cr) alloy. The adhesive primers Acryl Bond (AB, Shofu), Cesead Opaque Primer (COP, Kuraray), Metacolor Opaque Bonding Liner (MOBL, Sun-Medical), Metal PrimerII (MPII, GC) and MR. Bond (MRB, Tokuyama) were used. A brass ring which was placed over the casting alloy disk surface non-primed or primed with each primer was filled with the self-curing MMA-PMMA resin. The specimens were stored in water at 37 degrees C for 24 h and then immersed alternately in water baths at 4 C and 60 degrees C for 1 min each for up to 50000 thermal cycles before shear mode testing at a crosshead speed of 0.5 mm/min. All of the primers examined, except MOBL, improved the shear bond strength between the resin and Co-Cr alloy compared with nonprimed specimens prior to thermal cycling. Regardless of which primer was used, the shear bond strength significantly differed between thermal cycles 0 and 50000. However, after 50000 thermal cycles, the bond strengths of resin to Co-Cr alloy primed with COP or MPII were significantly greater than those of specimens primed with AB, MOBL or MRB and non-primed controls. This study indicated that COP and MPII are effective primers to obtain higher bond strength between resin and Co-Cr alloy.

  12. Wafer bonding using Cu-Sn intermetallic bonding layers

    NARCIS (Netherlands)

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

    2014-01-01

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

  13. Making Weak Bonds (cooling) and Breaking Strong Bonds (heating ...

    Indian Academy of Sciences (India)

    Making Weak Bonds (cooling) and Breaking Strong Bonds (heating) with Supersonic Techniques · Acknowledgements · Outline · Slide 4 · A comparison of the two techniques · What is a hydrogen bond? Phenylacetylene and its complexes · Slide 8 · Phenylacetylene and PAH · phenylacetylene · Complexes in the interstellar ...

  14. Binuclear Complexes and Extended Chains Featuring Pt(II)-Tl(I) Bonds: Influence of the Pyridine-2-Thiolate and Cyclometalated Ligands on the Self-Assembly and Luminescent Behavior.

    Science.gov (United States)

    Berenguer, Jesús R; Lalinde, Elena; Martín, Antonio; Moreno, M Teresa; Sánchez, Sergio; Shahsavari, Hamid R

    2016-08-15

    Platinum solvate complexes [Pt(C6F5)(C^N)(S)] [C^N = phenylpyridinyl (ppy), S = dimethyl sulfoxide (DMSO) (A); C^N = benzoquinolinyl (bzq), S = CH3COCH3 (B)] react with [Tl(Spy)] (Spy = 2-pyridinethiolate) to afford binuclear [{Pt(C6F5)(C^N)}Tl(Spy)] [C^N = ppy (1) and bzq (2)] species containing a Pt-Tl bonding interaction, supported by a μ-Spy-κN,S bridging ligand, as confirmed by X-ray diffraction. However, the related reactions with [Tl(SpyCF3-5)] [SpyCF3-5 = 5-(trifluoromethyl)-2-pyridinethiolate] give neutral extended chains [{Pt(C6F5)(C^N)}Tl(SpyCF3-5)]n [C^N = ppy (3) and bzq (4)]. 3 features a zigzag -Pt-Tl···S-Pt- chain, generated by Pt-Tl and Tl···S bonds, with the SpyCF3 acting as a μ-κN:κ(2)S bridging ligand, whereas 4 displays an unsupported ···Tl-Pt···Tl-Pt··· backbone (angle of ca. 158.7°). The lowest-energy absorption bands in the UV-vis spectra in CH2Cl2, associated with (1)L'LCT transitions with minor (1)LC/(1)MLCT (L' = Spy or SpyCF3-5; L = C^N) character, are similar for all complexes 1-4, demonstrating that for 3 and 4 the chains break down in solution to yield similar bimetallic Pt-Tl units. For 2, two different forms, 2-o (orange) and 2-y (yellow), exhibiting different colors and emissions were found depending on the isolation conditions. Slow crystallization favors formation of the thermodynamically more stable yellow form (2-y), which exhibits a high-energy (HE) structured emission band, whereas fast crystallization gives rise to the orange form (2-o), with a remarkably lower energy structureless emission. Complexes 1 and 3 exhibit dual luminescence in the solid state at 298 K: an unstructured low-energy band associated with (3)ππ* excimeric emission due to π···π (C^N) interactions and a more structured HE band, assigned, with support of density functional theory calculations, to an intraligand (3)LC (C^N) excited state mixed with some ligand (SPy)/platinum-to-ligand (C^N)(3)[(L' + M)LCT] charge transfer. Chain

  15. The effect of a dentin desensitizer on the shear bond strength of composite to dentin using three different bonding agents: An in vitro study.

    Science.gov (United States)

    Mushtaq, Eeshan Arub; Mathai, Vijay; Nair, Rajesh Sasidharan; Angelo, JeyaBalaji Mano Christaine

    2017-01-01

    The effect of dentin desensitizer Systemp on the shear bond strength of composite resin to dentin using three different bonding agents, i.e., Prime & Bond NT, Xeno V(+), and Futurabond DC were evaluated. Sixty recently extracted human premolars were divided into six groups of ten teeth each. The superficial dentin was etched with 37% phosphoric acid. In Groups I, II, and III, Prime & Bond NT, Xeno V(+), and Futurabond DC, respectively, were applied to dentin and composite placed. Following application of dentin desensitizer Systemp in Groups IV, V, and VI, Prime & Bond NT, Xeno V(+), and Futurabond DC, respectively, were applied to dentin and composite placed. The shear bond strength was evaluated. Data obtained were statistically analyzed using one-way analysis of variance, post hoc, and Dunnett's test. Following application of dentin desensitizer Systemp, mean shear bond strength increased when Prime & Bond NT bonding agent was used while it decreased for Xeno V(+) and Futurabond DC bonding agents. Within the limitations of this in vitro study, it was observed that following application of dentin desensitizer Systemp, mean shear bond strength may increase or decrease depending on the bonding agents used.

  16. Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements.

    Science.gov (United States)

    Hill, J Grant; Peterson, Kirk A

    2017-12-28

    New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

  17. Bond yield curve construction

    Directory of Open Access Journals (Sweden)

    Kožul Nataša

    2014-01-01

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

  18. Optimal Investment in Structured Bonds

    DEFF Research Database (Denmark)

    Jessen, Pernille; Jørgensen, Peter Løchte

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

  19. 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...

  20. 46 CFR Sec. 10 - Bonds.

    Science.gov (United States)

    2010-10-01

    ...) shall be used. (b) In compliance with the perform- ance bond and payment bond requirements of Article 14... November 1950) respectively, shall be used. Such bonds (in the respective penal sums of 50 percent of the... penal sum of 40 percent of such job order contract price) shall guarantee the Contractor's performance...

  1. Tri-[Pt2Tl]3- and polynuclear chain [Pt-Tl]infinity- complexes based on nonbridged Pt(II)-Tl(I) bonds: solid state and frozen solution photophysical properties.

    Science.gov (United States)

    Falvello, Larry R; Forniés, Juan; Garde, Raquel; García, Ana; Lalinde, Elena; Moreno, M Teresa; Steiner, Alexander; Tomas, Milagros; Usón, Isabel

    2006-03-20

    Treatment of (NBu4)2[PtR4] (R = C6F5) with 1 or 0.5 equiv of TlNO3 in EtOH/H(2)O produces colorless crystals of trinuclear complex (NBu4)3[Tl{PtR4}2], 1, in which the Tl+ center is complexed by two [PtR4]2- fragments (Pt-Tl = 2.9777(4) and 3.0434(4) A). The expected mixed complex with a Pt/Tl composition of 1:1, 2, is generated as an orange microcrystalline solid by treating [PtR4]2- with a large excess of TlNO3 (approximately 8 equiv). Crystallographic analysis of 2 reveals the formation of a novel one-dimensional (1D) heterometallic linear chain (NBu4)(infinity)[Tl{PtR4}](infinity), 2, formed by alternating a [PtR4]2- fragment and a Tl+ center with a uniform Pt-Tl bond separation along the chain of 3.0321(2) A. Surprisingly, treatment of (NBu4)2[PtR4] with 1 equiv of TlPF6 in EtOH yields pale greenish-yellow needles of an unusual adduct, 2.{(NBu4)(PF6)}(infinity) (3), which was found to form a similar extended linear chain, {TlPtR4}(infinity), constructed by two alternating Pt-Tl separations, a shorter (3.1028(6) A) one and a longer (3.2306(6) A) one. The solid state and solution photophysical properties have been examined. While complex 1 shows a high-energy MM'CT blue phosphorescence (450 nm), the extended chain in 2 exhibits a lower-energy emission (582 nm) than that in adduct 3 (505 nm). For products 2 and 3, interesting luminescence thermochromism is observed in frozen solutions. The emissions are found to be strongly dependent on the solvent, concentration, and excitation wavelength.

  2. 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.

  3. Concerning the electronic coupling of MoMo quadruple bonds linked by 4,4'-azodibenzoate and comparison with t2g 6-Ru(II) centers by 4,4'-azodiphenylcyanamido ligands.

    Science.gov (United States)

    Chisholm, Malcolm H; D'Acchioli, Jason S; Hadad, Christopher M; Patmore, Nathan J

    2006-12-25

    From the reactions between Mo2(O2CtBu)4 and each of terephthalic acid and 4,4'-azodibenzoic acid, the compounds [Mo2(O2CtBu)3]2(mu-O2CC6H4CO2) (1) and [Mo2(O2CtBu)3]2(mu-O2CC6H4N2C6H4CO2) (2) have been made and characterized by spectroscopic and electrochemical methods. Their electronic structures have been examined by computations employing density functional theory on model compounds where HCO2 substitutes for tBuCO2. On the basis of these studies, the two Mo2 units are shown to be only weakly coupled and the mixed-valence ions 1+ and 2+ to be valence-trapped and Class II and I, respectively, on the Robin-Day classification scheme for mixed-valence compounds. These results are compared to t2g6-Ru centers linked by 1,4-dicyanamidobenzene and azo-4,4'-diphenylcyanamido bridges for which the mixed-valence ions [Ru-bridge-Ru]5+ have been previously classified as fully delocalized, Class III [Crutchley et al. Inorg. Chem. 2001, 40, 1189; Inorg. Chem. 2004, 43, 1770], and on the basis of results described herein, it is proposed that the latter complex ion is more likely a mixed-valence organic radical where the bridge is oxidized and not the Ru(2+) centers.

  4. 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

  5. Additional disulfide bonds in insulin

    DEFF Research Database (Denmark)

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

    2015-01-01

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

  6. Effect of phosphoric acid etching on the shear bond strength of two self-etch adhesives

    Science.gov (United States)

    SABATINI, Camila

    2013-01-01

    Objective: To evaluate the effect of optional phosphoric acid etching on the shear bond strength (SBS) of two self-etch adhesives to enamel and dentin. Material and Methods: Ninety-six bovine mandibular incisors were ground flat to obtain enamel and dentin substrates. A two-step self-etch adhesive (FL-Bond II) and a one-step self-etch adhesive (BeautiBond) were applied with and without a preliminary acid etching to both the enamel and dentin. The specimens were equally and randomly assigned to 4 groups per substrate (n=12) as follows: FL-Bond II etched; FL-Bond II un-etched; BeautiBond etched; BeautiBond un-etched. Composite cylinders (Filtek Z100) were bonded onto the treated tooth structure. The shear bond strength was evaluated after 24 hours of storage (37ºC, 100% humidity) with a testing machine (Ultra-tester) at a speed of 1 mm/min. The data was analyzed using a two-way ANOVA and post-hoc Tukey's test with a significance level of padhesives evidenced a significant decrease in the dentin SBS with the use of an optional phosphoric acid-etching step (pself-etch adhesives evaluated while providing improvement on the enamel bond strength only for FL-Bond II. This suggests that the potential benefit that may be derived from an additional etching step with phosphoric acid does not justify the risk of adversely affecting the bond strength to dentin. PMID:23559113

  7. 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"

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

    Directory of Open Access Journals (Sweden)

    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

  9. Discrete kink dynamics in hydrogen-bonded chains: The two-component model

    DEFF Research Database (Denmark)

    Karpan, V.M.; Zolotaryuk, Yaroslav; Christiansen, Peter Leth

    2004-01-01

    -proton interaction in the hydrogen bond. (ii) a harmonic coupling between the protons in adjacent hydrogen bonds, and (iii) a harmonic coupling between the nearest-neighbor heavy ions (an isolated diatomic chain with the lowest acoustic band) or instead a harmonic on-site potential for the heavy ions (a diatomic...

  10. No evidence that bonding is needed for amalgam restorations.

    Science.gov (United States)

    Keenan, James R; Veitz-Keenan, Analia

    2017-06-23

    Data sourcesRelevant databases were searched for the review such as the Cochrane Oral Health Group Trials Register, Medline, EMBASE, clinical trials.gov, WHO International Clinical Trials Registry Platform.Study selectionRandomised controlled trials comparing adhesively bonded versus non-bonded class I and II amalgam restorations in permanent molars and premolars.Data extraction and synthesisTwo reviewers independently screened papers and extracted data.ResultsOne trial with 31 patients who received 113 restorations was included. At two years, 50 out of 53 restorations in the non-bonded group survived and 55 of 60 restorations survived with five unaccounted for at follow-up. Post insertion sensitivity was not statistically significant at baseline and for the two-year follow-up. No fractures or differences in the marginal adaptation were reported.ConclusionsThere is no evidence either to claim or to refute a difference in survival between bonded and non-bonded amalgam restorations. In view of the lack of evidence on the additional benefit of adhesively bonding amalgam in comparison with non-bonded amalgam, it is important that clinicians be mindful of the additional costs that may be incurred.

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

    Directory of Open Access Journals (Sweden)

    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.

  12. Effect of operator variability on dentin bond strength of two-step bonding systems.

    Science.gov (United States)

    Miyazaki, M; Onose, H; Moore, B K

    2000-04-01

    To examine the influence of operator variability on adhesion to dentin of recently developed two-step bonding systems. A self-etching primer system, Fluoro Bond/Lite-Fil II A (FB) and a one-bottle adhesive system, Single Bond/Z100 (SB) were employed. Three groups, each consisting of 15 operators, were selected from the dentists at the university (Group 1), undergraduate students (Group 2), and general practitioners (Group 3). Labial surfaces of extracted bovine teeth were ground on wet 600-grit SiC paper and then washed and dried with oil-free compressed air. These surfaces were treated according to each adhesive system's instructions and the restorative resins were condensed into a Teflon mold (2 mm height, 4 mm internal diameter) and then light-cured. The finished specimens were stored in 37 degrees C distilled water for 1 hr. These specimens were tested in a shear mode at a cross-head speed of 1.0 mm/min. The mean and standard deviation were subjected to two-way ANOVA (P adhesives were found within each operator group. A wider variation in bond strength was seen for SB compared to FB for the three different groups. Mean bond strengths for the faculty group were statistically greater than those of the other two groups, which did not differ significantly. Even though the specimen preparation was done under in vitro conditions, the large coefficients of variation indicate it may be difficult to create suitable surface conditions for optimal bonding.

  13. Developing Foreign Bond Markets: The Arirang Bond Experience in Korea

    OpenAIRE

    Jonathan A. Batten; Peter G. Szilagyi

    2006-01-01

    This study investigates the development of Korea’s foreign bond (Arirang) market for won-denominated foreign bonds. We provide an institutional perspective and discuss the problems, concerns and key issues related to the development of this market. We find no evidence that Arirang issuance either crowded out local debt or had exchange rate implications. Overall, the Korean experience provides valuable lessons for other emerging nations seeking to build bond markets for local and foreign issue...

  14. Vibrational spectra of Cu(II), Cu(I), Ni(II), Pd(II), Pt(II) and Hg(II) complexes with dithizone

    Science.gov (United States)

    Michalska, Danuta; Kowal, Andrzei T.

    1985-01-01

    The far i.r. spectra of Cu(II), Cu(I) and Ni(II) complexes with dithizone are presented. The assignment of the metal—ligand vibrations was carried out by 63Cu/ 65Cu and 58Ni/ 62Ni isotopic substitution. Resonance Raman spectra of Hg(II), Pd(II), Pt(II), Cu(II) and Cu(I) complexes were measured. Excitation profiles of the enhanced Raman modes of Hg(II) dithizonate allowed us to identify vibrations associated with the chromophoric azo group. It is concluded that Pd(II) dithizonate and Pt(II) dithizonate are N, S coordinated and form a trans square-planar structure, whereas in Cu(I) dithizonate the Cu(I) ion forms a strong bond with the sulfur atom and a weak secondary bond with the azo nitrogen as well as with sulfur atoms from the neighboring molecules conferring a tetrahedral configuration on the coordination sphere and polymeric structure of the complex.

  15. Can demineralized enamel surfaces be bonded safely?

    Science.gov (United States)

    Akin, Mehmet; Baka, Zeliha Muge; Ileri, Zehra; Basciftci, Faruk Ayhan

    2014-05-01

    To evaluate and compare the effects of enamel demineralization, microabrasion therapy and casein phosphopeptide-amorphous calcium phosphate (CPP-ACP) application on the shear bond strength (SBS) of orthodontic brackets bonded to enamel surfaces and enamel color. Eighty freshly extracted human maxillary premolar teeth were allocated to one of the four groups. Brackets were bonded directly to non-demineralized enamel surfaces in Group I (control group), directly to the demineralized enamel surfaces in Group II, to demineralized enamel surfaces after CPP-ACP application in Group III and to demineralized enamel surfaces after microabrasion therapy in Group IV. The samples were stored in water for 24 h at 37°C and then underwent thermocycling. The SBS in megapascals (MPa) was determined by a shear test with 0.5 mm/min crosshead speed and failure types were classified with modified adhesive remnant index scores. The data were analyzed with one-way analyses of variance (ANOVA), Tukey and chi-square tests at the α = 0.05 level. Significant differences were found among the four groups (F = 21.57, p microabrasion therapy and CPP-ACP application affected enamel color significantly. CPP-ACP application and microabrasion therapy are able to increase the decreased SBS of orthodontic brackets because of enamel demineralization.

  16. Push-out bond strengths of tooth-colored posts bonded with different adhesive systems.

    Science.gov (United States)

    Perdigão, Jorge; Geraldeli, Saulo; Lee, Ignatius K

    2004-12-01

    To evaluate the effect of luting systems and root region on the push-out bond strengths of a glass fiber-reinforced post and a zirconia post. Thirty-two extracted human anterior teeth (central incisors and canines) were endodontically treated with lateral condensation of gutta percha and AH26 sealer. Teeth were randomly assigned to eight groups (n = 4 per group). Two post systems from the same manufacturer (Cosmopost, a zirconia post; or FRC Postec, a glass fiber-reinforced post) were placed with a luting system (bonding agent and resin luting agent). C-Post was cemented with One-Step and Post Cement Hi-X was used as the light-polymerized adhesive control. ParaPost Fiber White cemented with ParaPost Adhesive and ParaPost Resin Cement was used as an auto-polymerized adhesive control. The roots were sectioned in equal thirds (apical, middle and cervical). A push-out test was performed in each section to measure regional bond strengths in MPa. Means were analyzed with two-way ANOVA and Duncan's post-hoc test (alpha = 0.05). The fiber posts ranked in the highest statistical subset regardless of the luting system: ParaPost Fiber White (self-cure control), FRC Postec bonded with Excite DSC/Variolink II, FRC Postec bonded with Syntac/Variolink II, FRC Postec bonded with Excite DSC/Experimental Self Cure Cement, and C-Post bonded with One Step/Hi-X. The zirconia post Cosmopost ranked in the lowest subsets regardless of the adhesive system used at P < 0.05. Means for the medium region of the root (5.0 +/- 0.8 MPa) were not statistically different from those obtained either in the cervical or in the apical region. Means for the cervical root region (6.2 +/- 0.9 MPa) were statistically higher than those of the apical region (4.5 +/- 1.1 MPa) at P < 0.001.

  17. Synthesis and reactivity towards diiodine of palladium(II) and platinum(II) complexes with non-cyclic and cyclic ligands (C6H3{CH=NR1R2}2-2,6)-. End-on diiodine-platinum(II) bonding in macrocyclic [PtI(C6H3{CH2NMe(CH2)7MeNCH2}-2,6)(h1-I2)

    NARCIS (Netherlands)

    Koten, G. van; Beek, J.A.M. van; Dekker, G.P.C.M.; Wissing, E.; Zoutberg, M.C.; Stam, C.H.

    1990-01-01

    Several new organo-platinum(II) and -palladium(II) complexes [MX(C{6}H{3}{CH{2}NR}1{R}2{}{2}-2, 6)] (X = halide, M = Pt, Pd; R}1{ = R}2{ = Et; R}2{ = Me, R}1{ = }t{Bu, M = Pt: R}2{ = Me, R}1{ = Ph) have been synthesized from [PtCl{2}(SEt{2}){2}] or [PdCl{2}(COD)] (COD = 1, 5-cyclooctadiene) by

  18. CS Bond formation by

    Indian Academy of Sciences (India)

    2017-02-02

    Feb 2, 2017 ... catalyzed transformation is maximized when combined with straight-forward reaction conditions and the for- mation of widely utilized synthetic building blocks. Recent work in the Chan,8 Cundy,9 and Evans10 laboratories have revealed the efficiency of copper(II) acetate in mediation of the cross-coupling ...

  19. Better Bonded Ethernet Load Balancing

    Energy Technology Data Exchange (ETDEWEB)

    Gabler, Jason

    2006-09-29

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

  20. Why Should Governments Issue Bonds?

    OpenAIRE

    Romer, David

    1993-01-01

    This paper has three purposes. First, it shows that several recent arguments that the optimal nominal interest rate on government bonds is zero even when second best considerations are accounted for rest on perfect substitutes assumptions. Second, it characterizes the conditions under which the issue of interest-bearing bonds is desirable once these assumptions are relaxed. And third, it shows that these potential microeconomic benefits of bond issue are closely related to traditional macroec...

  1. Adhesives for orthodontic bracket bonding

    OpenAIRE

    Déborah Daniella Diniz Fonseca; Daene Patrícia Tenório Salvador da Costa; Renata Cimões; Lúcia Carneiro de Souza Beatrice; Ana Cláudia da Silva Araújo

    2010-01-01

    The advent of acid etching, introduced by Buonocore in 1955, brought the possibility of bonding between the bracket base and enamel, contributing to more esthetic and conservative orthodontics. This direct bracket bonding technique has brought benefits such as reduced cost and time in performing the treatment, as well as making it easier to perform oral hygiene. The aim of this study was to conduct a survey of published studies on orthodontic bracket bonding to dental enamel. It was verified ...

  2. Roll bonding of strained aluminium

    DEFF Research Database (Denmark)

    Staun, Jakob M.

    2003-01-01

    This report investigates roll bonding of pre-strained (å ~ 4) aluminium sheets to produce high strain material from high purity aluminium (99.996%) and commercial pure aluminium (99.6%). The degree of bonding is investigated by optical microscopy and ultrasonic scanning. Under the right...... circumstances both materials show good bonding, but the high purity material is excluded because of recrystallisation and the resulting loss of mechanical properties. The effect of cross stacking and roll bonding pre-strained sheets of the commercial purity material is investigated and some dependence...

  3. Wafer bonding applications and technology

    CERN Document Server

    Gösele, Ulrich

    2004-01-01

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

  4. A simplified indirect bonding technique

    Directory of Open Access Journals (Sweden)

    Radha Katiyar

    2014-01-01

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

  5. 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.

  6. 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.

  7. Human Bond Communication

    DEFF Research Database (Denmark)

    Prasad, Ramjee

    2016-01-01

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

  8. Push-out bond strengths of two fiber post types bonded with different dentin bonding agents.

    Science.gov (United States)

    Topcu, Fulya Toksoy; Erdemir, Ugur; Sahinkesen, Gunes; Mumcu, Emre; Yildiz, Esra; Uslan, Ibrahim

    2010-05-01

    The aim of this study was to evaluate the regional push-out bond strengths for two fiber-reinforced post types using three different dentin bonding agents. Sixty single-rooted extracted human first premolar teeth were sectioned below the cemento-enamel junction, and the roots were endodontically treated. Following standardized post space preparations, the roots were divided into two fiber-post groups (Glassix and Carbopost), and further divided into three subgroups of 10 specimens each for the bonding systems self-etching dentin bonding agents (Clearfil SE Bond and Optibond all-in-one), and total-etching dentin bonding agent (XP Bond). A dual-cure resin luting cement (Maxcem) was then placed in the post spaces and posts were then seated into the root canals polymerized through the cervical portion. The roots were then cut into 3-mm thick sections. Push-out tests were performed at a crosshead speed of 0.5 mm/min. The data were analyzed with multivariate ANOVA (alpha = 0.05). The morphology of interface between different dentin bonding agents from the cervical sections were analyzed with SEM. Glass fiber-reinforced posts demonstrated significantly higher push-out bond strengths than carbon fiber-reinforced posts (p dentin adhesive Clearfil SE Bond and total-etching dentin adhesive XP Bond demonstrated similar bond strengths values and this was significantly higher compared with the Optibond all-in-one in cervical root canal region. In conclusion, in all root segments, the glass fiber-reinforced posts provided significantly increased post retention than the carbon fiber-reinforced posts, regardless of the adhesive used. (c) 2010 Wiley Periodicals, Inc.

  9. Influence of Bovine Dentin Site on the Bond Strength of Resin Cement

    OpenAIRE

    Tohru, HAYAKAWA; Hiroyuki, Mishima; Shuichi, YAMAKAWA; Mikiko, MASUDA; Masahiro, AIDA; Kimiya, NEMOTO; Yukishige, Kozawa; Department of Crown and Bridge Prosthodontics, Research Institute of Oral Science, Nihon University School of Dentistry at Matsudo; Department of Dental Materials, Research Institute of Oral Science, Nihon Univerity School of Dentistry at Matsudo; Department of Anatomy, Research Institute of Oral Science, Nihon University School of Dentistry at Matsudo

    2001-01-01

    The purpose of this study is to investigate the influences of types of resin cements and dentin site(crown and root part)on the adhesion of resin cement to dentin. Three types of resin cements; Super-Bond C&B, Bistite II and Scotchbond Resin Cement were used. The tensile bond strength of each resin cement to crown and root dentin of bovine incisors was measured after 24 hours immersion in water at 37℃. Super-Bond C&B showed no significant difference in bond strength between crown and root den...

  10. Effects of surface treatments of conventional glass-ionomer on shear bond strength to giomer.

    Science.gov (United States)

    Kimyai, Soodabeh; Mohammadi, Narmin; Oskoee, Parnian Alizadeh; Chaharom, Mohammad Esmaeel Ebrahimi; Bahari, Mahmood; Sadr, Alireza; Ahmadizenouz, Ghazaleh

    2012-11-01

    An appropriate bond between glass-ionomer and the superficial resin materials is very important for the success of sandwich technique. The aim of the present in vitro study was to evaluate the effect of three surface treatments of conventional glass-ionomer on its shear bond strength to giomer. Sixty cylindrical specimens of a conventional glass-ionomer (GC Fuji II) were prepared and randomly divided into three groups (n = 20). The specimens in groups 1 and 2 were treated with total-etch adhesive resin (Single Bond) along with acid etching, and self-etch adhesive resin (FL-Bond II) on the set glass-ionomer, respectively. Specimens in group 3 were treated with self-etch adhesive resin (FL-Bond II) before initial setting of the glass-ionomer was complete. Then a giomer restorative (Beautifil II) was added to the specimens. Subsequent to thermocycling, the specimens were subjected to shear bond strength test. Failure modes were evaluated under a stereomicroscope. Data were analyzed by one-way analysis of variance and a post hoc Tukey test at a significance level of P glass-ionomer yielded the highest bond strength in the glass-ionomer/giomer sandwich technique.

  11. Comparison of shear bond strength of aesthetic restorative materials

    Directory of Open Access Journals (Sweden)

    B P Suryakumari Nujella

    2012-01-01

    Full Text Available Aim : The present study was conducted to determine and compare the shear bond strengths of Conventional glass ionomer; Resin-modified glass ionomer; Polyacid-modified composite and Composite Resin, and to assess and determine the mode of failure (adhesive, cohesive, mixed. Materials and Methods : Occlusal dentin of 40 extracted human teeth were randomly divided into four groups of ten teeth, each based on the restorative materials tested as follows: Group I: Conventional Glass Ionomer Cement (Control; Group II: Resin-modified Glass Ionomer Cement; Group III: Polyacid-modified Composite Resin; Group IV: Hybrid Composite Resin. The bonded materials were subjected to shear bond strength (SBS testing in a Instron Universal Testing Machine (UTM at a crosshead speed of 0.5 mm/min. The bond failure location was examined by the use of a stereomicroscope at 10× magnification. The mean SBS of Groups I-IV obtained was 3.81, 9.71, 11.96 and 18.16 MPa, respectively. Comparison of mean shear bond strengths of all groups was done by one way ANOVA test and comparison of means in between groups by the Student′s t test. Conclusion : It is concluded that the compomer restorative materials show higher shear bond strength than conventional glass-ionomer and resin-modified glass-ionomer, but less than composite resin.

  12. Optimal Investment in Structured Bonds

    DEFF Research Database (Denmark)

    Jessen, Pernille; Jørgensen, Peter Løchte

    2012-01-01

    of the article is to provide possible explanations for the puzzle of why small retail investors hold structured bonds. The investment universe consists of a stock index, a risk-free bank account, and a structured bond containing an option written on another index. We apply expected utility maximization...

  13. Distance criterion for hydrogen bond

    Indian Academy of Sciences (India)

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

  14. Fusion-bonded fluidic interconnects

    NARCIS (Netherlands)

    Fazal, I.; Elwenspoek, Michael Curt

    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

  15. Why are Hydrogen Bonds Directional?

    Indian Academy of Sciences (India)

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

  16. SOCIAL BONDING: REGULATION BY NEUROPEPTIDES

    Directory of Open Access Journals (Sweden)

    Claudia eLieberwirth

    2014-06-01

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

  17. 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

  18. Harmonic generation in the generalized Sagdeev pseudopotential

    Science.gov (United States)

    Akbari-Moghanjoughi, M.

    2017-09-01

    In this paper, we study the nonlinear harmonic generation effect in different oscillator models. For weakly nonlinear systems, we use the generalized forced Korteweg de Vries Burgers (KdVB) and modified KdVB (mKdVB) models in order to classify three fundamentally different harmonic structures in a nonlinear dynamical system. The first is called the internal harmonic structure which exists due to the self oscillation of the system in the absence of dissipation effect and is shown to follow either relations of nf or (2n - 1)f depending on the symmetry of oscillator potential in which n is an integer number and f is the fundamental frequency which is exactly obtained for the Helmholtz oscillator. The second structure is the resonant harmonics which appears in the presence of damping and follows the harmonic structure nf0 in which f0 is the linear resonance frequency. Finally, the last harmonic structure appears in the presence of dissipation and external periodic forcing effects which we call the external harmonic pattern. It is shown that the external harmonic pattern, in which f1 is the driving frequency, always follows the nf1 rule regardless of the potential symmetry. We then extend our analysis to study the harmonic generation in the fully nonlinear generalized Sagdeev potential for real plasmas with isothermal and adiabatic ion fluids and investigate the effects of different plasma parameters such as the fractional ion temperature and normalized ion acoustic speed on all three kinds of harmonic generation.

  19. Fast and accurate predictions of covalent bonds in chemical space.

    Science.gov (United States)

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

    2016-05-07

    We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated σ bonding to hydrogen, as well as σ and π bonding between main-group elements, occurring in small sets of iso-valence-electronic molecules with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order Taylor expansions of covalent bonding potentials can achieve high accuracy if (i) the alchemical interpolation is vertical (fixed geometry), (ii) it involves elements from the third and fourth rows of the periodic table, and (iii) an optimal reference geometry is used. This leads to near linear changes in the bonding potential, resulting in analytical predictions with chemical accuracy (∼1 kcal/mol). Second order estimates deteriorate the prediction. If initial and final molecules differ not only in composition but also in geometry, all estimates become substantially worse, with second order being slightly more accurate than first order. The independent particle approximation based second order perturbation theory performs poorly when compared to the coupled perturbed or finite difference approach. Taylor series expansions up to fourth order of the potential energy curve of highly symmetric systems indicate a finite radius of convergence, as illustrated for the alchemical stretching of H2 (+). Results are presented for (i) covalent bonds to hydrogen in 12 molecules with 8 valence electrons (CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, GeH4, AsH3, H2Se, HBr); (ii) main-group single bonds in 9 molecules with 14 valence electrons (CH3F, CH3Cl, CH3Br, SiH3F, SiH3Cl, SiH3Br, GeH3F, GeH3Cl, GeH3Br); (iii) main-group double bonds in 9 molecules with 12 valence electrons (CH2O, CH2S, CH2Se, SiH2O, SiH2S, SiH2Se, GeH2O, GeH2S, GeH2Se); (iv) main-group triple bonds in 9 molecules with 10 valence electrons (HCN, HCP, HCAs, HSiN, HSi

  20. Dentin-bonding agents

    Directory of Open Access Journals (Sweden)

    João Carlos Gomes

    2008-01-01

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

  1. Adhesively bonded versus non-bonded amalgam restorations for dental caries.

    Science.gov (United States)

    Agnihotry, Anirudha; Fedorowicz, Zbys; Nasser, Mona

    2016-03-08

    Dental caries (tooth decay) is one of the commonest diseases which afflicts mankind, and has been estimated to affect up to 80% of people in high-income countries. Caries adversely affects and progressively destroys the tissues of the tooth, including the dental pulp (nerve), leaving teeth unsightly, weakened and with impaired function. The treatment of lesions of dental caries, which are progressing through dentine and have caused the formation of a cavity, involves the provision of dental restorations (fillings). This review updates the previous version published in 2009. To assess the effects of adhesive bonding on the in-service performance and longevity of dental amalgam restorations. We searched the Cochrane Oral Health Group Trials Register (to 21 January 2016), the Cochrane Central Register of Controlled Trials (CENTRAL) (The Cochrane Library 2015, Issue 12), MEDLINE via Ovid (1946 to 21 January 2016) and EMBASE via Ovid (1980 to 21 January 2016). We also searched the US National Institutes of Health Trials Registry (http://clinicaltrials.gov) and the WHO International Clinical Trials Registry Platform (www.who.int/ictrp/search/en) (both to 21 January 2016) for ongoing trials. No restrictions were placed on the language or date of publication when searching the electronic databases. Randomised controlled trials comparing adhesively bonded versus traditional non-bonded amalgam restorations in conventional preparations utilising deliberate retention, in adults with permanent molar and premolar teeth suitable for Class I and II amalgam restorations only. Two review authors independently screened papers, extracted trial details and assessed the risk of bias in the included study. One trial with 31 patients who received 113 restorations was included. At two years, 50 out of 53 restorations in the non-bonded group survived, and 55 of 60 bonded restorations survived with five unaccounted for at follow-up. Post-insertion sensitivity was not significantly different

  2. Surface Bonding Effects in Compound Semiconductor Nanoparticles: II

    Energy Technology Data Exchange (ETDEWEB)

    Helen H. Farrell

    2008-07-01

    Small nanoparticles have a large proportion of their atoms either at or near the surface, and those in clusters are essentially all on the surface. As a consequence, the details of the surface structure are of paramount importance in governing the overall stability of the particle. Just as with bulk materials, factors that determine this stability include “bulk” structure, surface reconstruction, charge balance and hybridization, ionicity, strain, stoichiometry, and the presence of adsorbates. Needless to say, many of these factors, such as charge balance, hybridization and strain, are interdependent. These factors all contribute to the overall binding energy of clusters and small nanoparticles and play a role in determining the deviations from an inverse size dependence that we have previously reported for compound semiconductor materials. Using first-principles density functional theory calculations, we have explored how these factors influence particle stability under a variety of conditions.

  3. Cycloaddition Reaction of Hydrogen-Bonded Zn(II)

    Indian Academy of Sciences (India)

    bpe)](NO3)4·3bpe·14H2O,. 1 (bpe = 4,4 -bipyridylethylene) containing coordination complex cations, [{Zn(H2O)3(bpe)2}2(μ-bpe)]4+ and free bpe and lattice water molecules shows face-to-face, π ··· π stacking of two of the four free bpe.

  4. Platinum complexes having redox-active PPh2C[triple bond]CFc and/or C[triple bond]CFc as terminal or bridging ligands.

    Science.gov (United States)

    Díez, Alvaro; Lalinde, Elena; Teresa Moreno, M; Sánchez, Sergio

    2009-05-14

    A series of heteronuclear-Pt(ii) complexes containing ferrocenylethynyl units linked directly (Pt-C[triple bond]CFc) or through a phosphorous atom (Pt-PPh(2)C[triple bond]CFc) to the platinum center is reported. The reaction of derivative [cis-Pt(R(F))(2)(PPh(2)C[triple bond]CFc)(2)] (R(F) = C(6)F(5)) with the solvate complex [cis-Pt(R(F))(2)(thf)(2)] leads to the formation of an asymmetrical heteronuclear diplatinum complex [{Pt(R(F))(2)(mu-1kappaP:2eta(2)-PPh(2)C[triple bond]CFc)(2)}Pt(R(F))(2)] having the "cis-Pt(R(F))(2)" fragment coordinated to the triple bonds of both ferrocenylethynylphosphine units, while treatment of [cis-Pt(C[triple bond]CFc)(2)(PPh(2)C[triple bond]CR)(2)] (R = Fc , Ph , tBu ) with the same solvate [cis-Pt(R(F))(2)(thf)(2)], affords double ferrocenylacetylide-bridged diplatinum systems [{Pt(PPh(2)C[triple bond]CR)(2)(mu-eta(1):eta(2)-C[triple bond]CFc)(2)}Pt(R(F))(2)] . The solid-state structures of [cis/trans-Pt(R(F))(2)(PPh(2)C[triple bond]CFc)(2)] /, [cis-Pt(R(F))(2)(PPh(2)C[triple bond]CFc)(tht)] (tht = tetrahydrothiophene), [{Pt(R(F))(2)(mu-1kappaP:2eta(2)-PPh(2)C[triple bond]CFc)(2)}Pt(R(F))(2)] and [{Pt(PPh(2)C[triple bond]CtBu)(2)(mu-eta(1):eta(2)-C[triple bond]CFc)(2)}Pt(R(F))(2)] have been determined by X-ray diffraction methods. The electronic spectra and the electrochemical behaviour of all monoplatinum derivatives are discussed, showing a different extent of interaction between the remote ferrocenyl groups when they belong to PPh(2)C[triple bond]CFc or C[triple bond]CFc ligands. For the diplatinum systems and , containing bridging (kappaP:eta(2)-PPh(2)C[triple bond]CFc ) or (eta(1):eta(2)-C[triple bond, length as m-dash]CFc ) ligands, their electrochemical properties were also compared with the parent precursors.

  5. 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

  6. Comparison of the push-out shear bond strength of four types of glass ionomers when used to bond amalgam: An in vitro study.

    Science.gov (United States)

    Mathew, Vinod Babu; Ramachandran, S; Indira, R; Shankar, P

    2011-10-01

    Dental amalgam is the primary direct posterior restorative material used worldwide, but it have certain shortcomings due to the lack of adhesiveness to the cavity. The introduction of the concept of bonded amalgam helped improve the use of amalgam as a restorative material. Evaluation of the comparative push-out shear bond strength of four types of conventional glass ionomers used to bond amalgam to tooth in simulated class I situations. FOUR CHEMICAL CURE GLASS IONOMERS ARE USED: GC Fuji I, GC Fuji II, GC Fuji III and GC Fuji VII, and are compared with unbonded amalgam. The push-out bond strength was tested using the Instron Universal Testing Machine at a crosshead speed of 0.5 mm/min. One-way ANOVA and post hoc Bonferroni tests were used to analyze the data. The results showed that the use of glass ionomer to bond amalgam resulted in an increase in the bond strength of amalgam. The Type VII glass ionomer showed the highest bond strength in comparison with the other glass ionomers. Conventional glass ionomer bonds to amalgam and shows a beneficial increase in the bond strength of the restoration in comparison with unbonded amalgam.

  7. Bonding over Dentin Replacement Materials.

    Science.gov (United States)

    Meraji, Naghmeh; Camilleri, Josette

    2017-08-01

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

  8. Bonding between CAD/CAM resin and resin composite cements dependent on bonding agents: three different in vitro test methods.

    Science.gov (United States)

    Gilbert, Simona; Keul, Christine; Roos, Malgorzata; Edelhoff, Daniel; Stawarczyk, Bogna

    2016-03-01

    The aim of this study was to assess the bonding properties between CAD/CAM resin and three resin composite cements combined with different bonding agents using three test methods. Four hundred twenty CAD/CAM resin substrates were fabricated and divided into three test methods (shear bond strength (SBS, n = 180), tensile bond strength (TBS, n = 180) and work of adhesion (WA, n = 60)), further into four pretreatment methods (VP connect (VP), visio.link (VL), Clearfil Ceramic Primer (CP) and no pretreatment (CG)) and three cements (RelyX ARC, Variolink II and Clearfil SA Cement). Each subgroup contained 15 specimens. SBS and TBS were measured after 24 h H2O/37 °C + 5000 thermal-cycles (5/55 °C) and failure types were assessed. WA was determined for pretreated CAD/CAM resin and non-polymerized resin composite cements. Data were analysed with Mann-Whitney U, Kruskal-Wallis H, Chi(2) and Spearman's Rho tests. Within SBS and TBS tests, CGs and groups pretreated with CP (regardless of resin composite cements), and VP pretreated with Clearfil SA Cement showed no bond. However, CG combined with RelyX ARC showed a TBS of 5.6 ± 1.3 MPa. In general, highest bond strength was observed for groups treated with VL. CG and groups pretreated using VL showed lower WA than the groups treated with VP or CP. Measured TBS values were higher than SBS ones. In general, SBS and TBS showed similar trends for the ranges of the values for the groups. WA results were not comparable with SBS/TBS results and admitted, therefore, no conclusions on it. For a clinical use of XHIP-CAD/CAM resin, the bond surface should be additionally pretreated with visio.link as bonding agent.

  9. An investigation into the effects of metal primer and surface topography on the tensile bond strength between cobalt chromium alloy and composite resin.

    Science.gov (United States)

    Newsum, David; Juszczyk, Andrzej; Clark, Robert K F; Radford, David R

    2011-03-01

    This study examined the influence of surface preparation and metal primer on the tensile bond strength between cobalt chromium alloy and composite resin. The bond strength between 168 cobalt chromium alloy dumb-bells with one of three test surfaces (beaded, machined or sandblasted) to composite resin were tested. Half of each group were treated with metal primer. The weakest bond strength was produced by the unprimed machined surface, many specimens failing before testing. The metal primer increased the bond strengths of all groups tested. The greatest bond strengths were achieved with the primed beaded and sandblasted surfaces. Within the limits of the study it has been shown that the surface preparation of the cobalt-chromium alloy did influence tensile bond strengths with composite resin and Metal Primer II increased the tensile bond strengths for all groups tested. The sandblasted surface treated with Metal Primer II is recommended for the bonding of composite resin to cobalt chromium alloy.

  10. Direct Bonded Pontic (Laporan Kasus

    Directory of Open Access Journals (Sweden)

    Suhandi Sidjaja

    2015-10-01

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

  11. The chemisorptive bond basic concepts

    CERN Document Server

    Clark, Alfred

    1974-01-01

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

  12. Corporate Bonds : Analyzing the availability of the Swedish bond market

    OpenAIRE

    Peterson, Rickard; Höglund, Linn; Jarnegren, Carl

    2006-01-01

    In the past, the Swedish bond market has been distinguished for its illiquidity and difficulties with retrieving information. This is the starting point of our thesis and the purpose is to analyze and describe the availability of the present corporate bond market for manufacturing firms in Sweden. In order to fulfill the purpose, a qualitative method was used and interviews with different operators of the market were conducted. Our respondents were sampled from large issuing companies, the ma...

  13. 77 FR 553 - Surety Companies Acceptable on Federal Bonds: Termination; Western Bonding Company

    Science.gov (United States)

    2012-01-05

    ... Fiscal Service Surety Companies Acceptable on Federal Bonds: Termination; Western Bonding Company AGENCY... Company (NAIC 13191) under 31 U.S.C. 9305 to qualify as an acceptable surety on Federal bonds is... bonds, including continuous bonds, currently in force with above listed Company, bond-approving officers...

  14. (II) complexes

    African Journals Online (AJOL)

    activities of Schiff base tin (II) complexes. Neelofar1 ... Conclusion: All synthesized Schiff bases and their Tin (II) complexes showed high antimicrobial and ...... Singh HL. Synthesis and characterization of tin (II) complexes of fluorinated Schiff bases derived from amino acids. Spectrochim Acta Part A: Molec Biomolec.

  15. Long-term regional bond strength of three MMA-based adhesive resins in simulated vertical root fracture.

    Science.gov (United States)

    Nurrohman, Hamid; Nikaido, Toru; Sadr, Alireza; Takagaki, Tomohiro; Kitayama, Shuzo; Ikeda, Masaomi; Waidyasekera, Kanchana; Tagami, Junji

    2011-01-01

    The purpose of this study was to investigate bond durability of MMA-based adhesives to root dentin in a simulated complete vertical root fracture (CVRF). The fractured fragments of human premolar root were reattached using Super-Bond C&B (SB; Sun Medical), M-Bond or M-Bond II (MB or MB II; Tokuyama Dental). After storage for 1 day, 1 month, 6 months and 1 year, the reattached specimens were subjected to microtensile bond strength (µTBS) test at cervical and apical regions. Results showed that µTBS was significantly higher to cervical dentin than to apical dentin in MB and MB II, but not SB (pMMA-based adhesives used to restore CVRF, that may lead to different clinical performances.

  16. Hydrogen bonding in tight environments

    DEFF Research Database (Denmark)

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

    2016-01-01

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

  17. Adhesives for orthodontic bracket bonding

    Directory of Open Access Journals (Sweden)

    Déborah Daniella Diniz Fonseca

    2010-04-01

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

  18. Cu(I)/Cu(II) templated functional pseudorotaxanes and rotaxanes

    Indian Academy of Sciences (India)

    tion, (ii) donor/acceptor forces, (iii) hydrogen bond- ing, (iv) π–π stacking, (v) electrostatic forces.13 Metal ions as templates has shown accessible pathways ..... 34 456; (e) Sauvage J P (ed.) 2001 Molecu- lar machines and motors; Structure and bonding; Berlin,. Germany: Springer. 7. (a) Kay E R, Leigh D A and Zerbetto F ...

  19. First principles calculations on elasticity, electronic structure and bonding properties of antiperovskites ANTi{sub 3} (A = Al, In and Tl)

    Energy Technology Data Exchange (ETDEWEB)

    Cherrad, Djellal, E-mail: cherradphisic@yahoo.fr [Laboratory for Developing New Materials and their Characterizations, University of Setif (Algeria); Selmani, L. [University Center of BBA (Algeria); Maouche, D. [Laboratory for Developing New Materials and their Characterizations, University of Setif (Algeria); Maamache, M. [Department of Physics, Faculty of Sciences, University of Setif (Algeria)

    2011-03-24

    Research highlights: > In this study the B/G values of ANTi{sub 3} show that these materials behave as ductile. > Band structures show that are conductors and exhibit magnetism. > Therefore lead to lower T{sub c} or no superconducting behavior in our compounds. > The chemical bonding in ANTi{sub 3} compounds may be covalent-ionic. > Elastic properties of our compounds show a correlation with the bonding properties. - Abstract: We use an ab initio pseudopotential plane wave (PP-PW) method within the generalized gradient approximation (GGA) and the local density approximation (LDA) to study the structural, elastic and electronic properties of the unexplored antiperovskite ANTi{sub 3} compounds. The elastic constants C{sub 11}, C{sub 12}, C{sub 44} and their pressure dependence are calculated. We derived the bulk, shear and Young's moduli for ideal monocrystalline and for polycrystalline ANTi{sub 3} aggregates which we have classified as ductile in nature. Band structures reveal that these compounds are conductors. The covalent ionic bands nature is due to the strong hybridization between Ti 3d and N 2p states. The Ti 3d states play dominant roles near the Fermi levels for all these compounds. The energy difference between spin polarized calculations and the nonspin polarized calculations indicate that ANTi{sub 3} compounds exhibit magnetism at their equilibrium lattice constants.

  20. bond activation and catalysis by Ru -pac complexes

    Indian Academy of Sciences (India)

    (i) nucleophilicity of ROOH and (ii) the lability of. [RuIII(pac)(H2O)] complexes towards aquo-substitution to from [RuIII(pac)(OOR)] intermediate complex in solution. It is noteworthy that the ability of the. [RuIII(pac)(OOR)] intermediate complex to undergo heterolytic cleavage of the O–O bond expressed by the rate constant k1 ...

  1. 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. ​: Aim: of this study was to perform a comparative analysis of the shear bond strength (SBS) of metallic and ceramic orthodontic brackets bonded to all-zirconium ceramic surfaces used for prosthetic restorations, and also to evaluate the fracture mode of these two types of orthodontic brackets. 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.

  2. LAMMPS Framework for Directional Dynamic Bonding

    DEFF Research Database (Denmark)

    2012-01-01

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

  3. 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...

  4. Topology of electron charge density for chemical bonds from valence bond theory: a probe of bonding types.

    Science.gov (United States)

    Zhang, Lixian; Ying, Fuming; Wu, Wei; Hiberty, Philippe C; Shaik, Sason

    2009-01-01

    To characterize the nature of bonding we derive the topological properties of the electron charge density of a variety of bonds based on ab initio valence bond methods. The electron density and its associated Laplacian are partitioned into covalent, ionic, and resonance components in the valence bond spirit. The analysis provides a density-based signature of bonding types and reveals, along with the classical covalent and ionic bonds, the existence of two-electron bonds in which most of the bonding arises from the covalent-ionic resonance energy, so-called charge-shift bonds. As expected, the covalent component of the Laplacian at the bond critical point is found to be largely negative for classical covalent bonds. In contrast, for charge-shift bonds, the covalent part of the Laplacian is small or positive, in agreement with the weakly attractive or repulsive character of the covalent interaction in these bonds. On the other hand, the resonance component of the Laplacian is always negative or nearly zero, and it increases in absolute value with the charge-shift character of the bond, in agreement with the decrease of kinetic energy associated with covalent-ionic mixing. A new interpretation of the topology of the total density at the bond critical point is proposed to characterize covalent, ionic, and charge-shift bonding from the density point of view.

  5. Bonding of restorative materials to dentin with various luting agents.

    Science.gov (United States)

    Peutzfeldt, A; Sahafi, A; Flury, S

    2011-01-01

    The aim was to compare eight types of luting agents when used to bond six indirect, laboratory restorative materials to dentin. Cylinders of the six restorative materials (Esteticor Avenir [gold alloy], Tritan [titanium], NobelRondo [feldspathic porcelain], Finesse All-Ceramic [leucite-glass ceramic], Lava [zirconia], and Sinfony [resin composite]) were ground and air-abraded. Cylinders of feldspathic porcelain and glass ceramic were additionally etched with hydrofluoric acid and were silane-treated. The cylinders were luted to ground human dentin with eight luting agents (DeTrey Zinc [zinc phosphate cement], Fuji I [conventional glass ionomer cement], Fuji Plus [resin-modified glass ionomer cement], Variolink II [conventional etch-and-rinse resin cement], Panavia F2.0 and Multilink [self-etch resin cements], and RelyX Unicem Aplicap and Maxcem [self-adhesive resin cements]). After water storage at 37°C for one week, the shear bond strength of the specimens (n=8/group) was measured, and the fracture mode was stereomicroscopically examined. Bond strength data were analyzed with two-factorial analysis of variance (ANOVA) followed by Newman-Keuls' Multiple Range Test (α=0.05). Both the restorative material and the luting agent had a significant effect on bond strength, and significant interaction was noted between the two variables. Zinc phosphate cement and glass ionomer cements produced the lowest bond strengths, whereas the highest bond strengths were found with the two self-etch and one of the self-adhesive resin cements. Generally, the fracture mode varied markedly with the restorative material. The luting agents had a bigger influence on bond strength between restorative materials and dentin than was seen with the restorative material.

  6. Immediate bonding effectiveness of contemporary composite cements to dentin.

    Science.gov (United States)

    Sarr, Mouhamed; Mine, Atsushi; De Munck, Jan; Cardoso, Marcio Vivan; Kane, Abdoul Wakhabe; Vreven, José; Van Meerbeek, Bart; Van Landuyt, Kirsten L

    2010-10-01

    The objective of this study was to compare the one-week bonding effectiveness of nine contemporary composite cements used to lute ceramic to dentin and to determine an appropriate processing method for pretesting failures. The microtensile bond strengths (µTBS) of different luting agents including five self-adhesive cements (Unicem, 3 M ESPE; Maxcem, Kerr; Monocem, Shofu; G-Cem, GC; and Multilink Sprint, Ivoclar-Vivadent), two self-etch cements (Panavia F2.0 and Clearfil Esthetic Cement, Kuraray), and two etch-and-rinse cements (Calibra, Dentsply, and Variolink II, Ivoclar-Vivadent) were measured using a standardized protocol. As control, a two-step self-etch adhesive combined with a restorative composite (Clearfil SE+Clearfil APX, Kuraray) were included as luting material. Depending on the processing of the pretesting failures, two groups of cements could be distinguished: (1) those with low bond strength and many pretesting failures and (2) those with relatively high bond strength and few pretesting failures. Nevertheless, the control luting procedure involving a self-etch adhesive combined with a restorative composite presented with a significantly higher µTBS. The µTBS was clearly product-dependent rather than being dependent on the actual adhesive approach. Fracture analysis indicated that failure usually occurred at the dentin-cement interface especially for the cements with low bond strength and many pretesting failures. Depending on the cement system, an adequate immediate ceramic-to-dentin bond strength can be obtained, even with self-adhesive cements that do not use a separate dental adhesive. Yet, the self-etch adhesive Clearfil SE combined with the restorative composite revealed a superior bonding performance and should therefore be preferred in clinical situations where the restoration transmits light sufficiently.

  7. 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

    2013-01-01

    Background: 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’. Aims: 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. Study Design and Methods: 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. Statistical Analysis: Data were then statistically analysed by using Student t–test for comparison. Results: A statistically significant difference was found in tensile bond strength in invasive with bonding agent group than in non-invasive with bonding agent group. Conclusion: 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. PMID:24298525

  8. [Dentin bonding of cements. The bonding of cements with dentin in combination with various indirect restorative materials].

    Science.gov (United States)

    Peutzfeldt, Anne; Sahafi, Alireza; Flury, Simon

    2011-01-01

    The number of both luting agents and restorative materials available on the market has rapidly increased. This study compared various types of luting agents when used to bond different indirect, laboratory restorative materials to dentin. Cylinders were produced of six restorative materials (gold alloy, titanium, feldspathic porcelain, leucite-glass ceramic, zirconia, and an indirect resin composite). Following relevant pretreatment, the end surface of the cylinders were luted to ground, human dentin with eight different luting agents (DeTrey Zinc [zinc phosphate cement], Fuji I [conventional glass ionomer cement], Fuji Plus [resin-modified glass ionomer cement], Variolink II [conventional etch-and-rinse resin cement], Panavia F2.0 and Multilink [self-etch resin cements], RelyX Unicem Aplicap and Maxcem [self-adhesive resin cements]). After water storage at 37 °C for one week, the shear bond strength of the specimens was measured and the fracture mode was examined stereo-microscopically. Restorative material and luting agent both had a significant effect on bond strength and there was a significant interaction between the two variables. The zinc phosphate cement and the glass ionomer cements resulted in the lowest bond strengths, whereas the highest bond strengths were found with the two self-etch and one of the self-adhesive resin cements.

  9. 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; Malkoç, Sıddık

    2016-01-01

    Summary Aim: 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. Materials and methods: 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 direct and indirect bonding techniques with different adhesives did not significantly affect the amount of microleakage. PMID:25855655

  10. Shear bond strength of four resin cements used to lute ceramic core material to human dentin.

    Science.gov (United States)

    Altintas, Subutayhan; Eldeniz, Ayçe Unverdi; Usumez, Aslihan

    2008-12-01

    This study evaluated the effect of four resin cements on the shear bond strength of a ceramic core material to dentin. One hundred twenty molar teeth were embedded in a self-curing acrylic resin. The occlusal third of the crowns were sectioned under water cooling. All specimens were randomly divided into four groups of 30 teeth each according to the resin cement used. One hundred twenty cylindrical-shaped, 2.7-mm wide, 3-mm high ceramic core materials were heat-pressed. The core cylinders were then luted with one of the four resin systems to dentin (Super-Bond C&B, Chemiace II, Variolink II, and Panavia F). Half of the specimens (n = 15) were tested after 24 hours; the other half (n = 15) were stored in distilled water at 37 degrees C for 1 day and then thermocycled 1000 times between 5 degrees C and 55 degrees C prior to testing. Shear bond strength of each specimen was measured using a universal testing machine at a crosshead speed of 1 mm/min. The bond strength values were calculated in MPa, and the results were statistically analyzed using a two-way analysis of variance (ANOVA) and Tukey HSD tests. The shear bond strength varied significantly depending on the resin cement used (p strengths after thermocycling were not remarkable as compared with the corresponding prethermal cycling groups (p > 0.05). Significant interactions were present between resin cement and thermocycling (p strength, whereas the specimens luted with Chemiace II (1.6 +/- 0.4 MPa) showed the lowest. After thermocycling, the bond strength values of specimens luted with Chemiace II (1.1 +/- 0.1 MPa) and Super-Bond C&B (1.7 +/- 0.4 MPa) decreased; however, this was not statistically significant (p > 0.05). The increase in the shear bond strength values in the Panavia F (4.5 +/- 0.7 MPa) and Variolink II (5.5 +/- 2.1 MPa) groups after thermocycling was also not statistically significant (p > 0.05). Variolink II and Panavia F systems showed higher shear bond strength values than Chemiace II and

  11. Comparison of enamel-bracket bond strength using direct- and indirect-bonding techniques with a self-etching ion releasing S-PRG filler.

    Science.gov (United States)

    Flores, Teresa; Mayoral, Juan R; Giner, Lluís; Puigdollers, Andreu

    2015-01-01

    This in vitro study compared the shear bond strength (SBS) and adhesive remnant index (ARI) of two systems for bonding orthodontic brackets to enamel. The first system involved a self-etching primer (Beauty Ortho Bond, BO) containing surface pre-reacted glass filler. The second involved a primer applied with phosphoric acid etching (Transbond XT, TX). Ninety-six extracted human premolars were divided into eight groups: Group I (TX/direct bonding), Group II (TX/indirect bonding), Group III (BO/direct bonding), and Group IV (BO/indirect bonding). Groups V-VIII were identical to Groups I-IV, respectively, but were also subjected to 1,500 thermal cycles between 5 and 55°C. ARI was scored by binocular microscopy. SBS was analyzed by three-way ANOVA and the Bonferroni test. ARI was analyzed by the chi-squared test. The BO groups showed lower SBS and ARI results than the TX groups. SBS was significantly influenced by the primer material, bonding technique, and thermal cycling.

  12. Hydrogen bonding and coordination bonding in the electronically excited states of Cu2(L)2 (L = 5-(4-pyridyl)tetrazole)MeOH: A TDDFT study

    Science.gov (United States)

    Meng, Yanfang; Zhang, Chunqing; Ji, Min; Hao, Ce; Qiu, Jieshan

    2013-05-01

    The luminescent metal organic framework (MOF), Cu2(L)2·MeOH (L = 5-(4-pyridyl)tetrazole), was studied using time-dependent density functional theory (TDDFT). A combination of frontier molecular orbitals and electronic configuration analysis revealed that the emission mechanism was a ligand to metal charge transition (LMCT) rather than a metal to ligand charge transfer (MLCT). Hydrogen bonding significantly changed the nature of the frontier orbital and the luminescence. Electronic transition energies predicted that the hydrogen bonding in excited state would become weaker with an electronic spectral blue-shift. The bond lengths, frequencies, and binding energies indicated weakening of the hydrogen bonding in the excited state, which can affect emissions in two ways, including: (i) a decrease in the electronic coupling between methanol and the motif and suppressing the occurrence of the photo-induced electron transfer (PET); and (ii) increasing the energy gap between S1 and S0, leading to radiative transition. Coordination bonding was also investigated in the excited state through bond lengths, frequencies, and bond orders. Coordination bonds were found to become stronger in the excited state leading to an enhancement of the luminescence.

  13. "Vibrational bonding": a new type of chemical bond is discovered.

    Science.gov (United States)

    Rhodes, Christopher J; Macrae, Roderick M

    2015-01-01

    A long-sought but elusive new type of chemical bond, occurring on a minimum-free, purely repulsive potential energy surface, has recently been convincingly shown to be possible on the basis of high-level quantum-chemical calculations. This type of bond, termed a vibrational bond, forms because the total energy, including the dynamical energy of the nuclei, is lower than the total energy of the dissociated products, including their vibrational zero-point energy. For this to be the case, the ZPE of the product molecule must be very high, which is ensured by replacing a conventional hydrogen atom with its light isotope muonium (Mu, mass = 1/9 u) in the system Br-H-Br, a natural transition state in the reaction between Br and HBr. A paramagnetic species observed in the reaction Mu +Br2 has been proposed as a first experimental sighting of this species, but definitive identification remains challenging.

  14. 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

  15. School Bond Success: An Exploratory Case Study

    Science.gov (United States)

    Holt, Carleton R.; Wendt, Matthew A,; Smith, Roland M.

    2006-01-01

    Following two-failed school bond issues in 1995 and 1998, one mid-sized rural school district organized an effort that led to two successful school bond elections in 2001 and 2003. The school district's strategic plan mirrored many of the recommendations for successful bond referendums published in School Bond Success: A Strategy for Building…

  16. Common Factors in International Bond Returns

    NARCIS (Netherlands)

    Driessen, J.J.A.G.; Melenberg, B.; Nijman, T.E.

    2000-01-01

    In this paper we estimate and interpret the factors that jointly determine bond returns of different maturities in the US, Germany and Japan.We analyze both currency-hedged and unhedged bond returns.For currency-hedged bond returns, we find that five factors explain 96.5% of the variation of bond

  17. Pet Bonding and Pet Bereavement among Adolescents.

    Science.gov (United States)

    Brown, Brenda H.; And Others

    1996-01-01

    Studied adolescent-pet bonding and bereavement following pet loss (n=55). Hypothesized that highly-bonded adolescents experience more intense grief when a pet dies than do those less bonded; degree of bonding is greater for girls than for boys; and intensity of bereavement is greater for girls than for boys. Results supported the hypotheses. (RB)

  18. Concept of human bonding; concept of dependence

    Directory of Open Access Journals (Sweden)

    Paolo Cianconi

    2014-09-01

    Full Text Available This work explores the anthropological theme of dependence in human cultural frameworks, highlighting the usefulness of the concept of human bonding. The human bonding is seen as a function and useful tool for cross-explaining the construction, maintenance and fall of alliances within the physiological relationships between humans and between humans and objects.Keywords: Bond; Dependence; Bond quality

  19. 27 CFR 19.516 - Bond account.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Bond account. 19.516... Determination and Payment of Tax § 19.516 Bond account. Where the proprietor has furnished a withdrawal or unit... maximum penal sum, he shall maintain an account of his bond and he shall charge the bond with the amount...

  20. 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.

  1. Three methods to measure RH bond energies

    Energy Technology Data Exchange (ETDEWEB)

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

    1993-03-21

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

  2. Deriving the bond pricing equation

    Directory of Open Access Journals (Sweden)

    Kožul Nataša

    2014-01-01

    Full Text Available Given the recent focus on Eurozone debt crisis and the credit rating downgrade not only of US debt, but that of other countries and many UK major banking institutions, this paper aims to explain the concept of bond yield, its different measures and bond pricing equation. Yields on capital market instruments are rarely quoted on the same basis, which makes direct comparison between different as investment choices impossible. Some debt instruments are quoted on discount basis, whilst coupon-bearing ones accrue interest differently, offer different compounding opportunities, have different coupon payment frequencies, and manage non-business day maturity dates differently. Moreover, rules governing debt vary across countries, markets and currencies, making yield calculation and comparison a rather complex issue. Thus, some fundamental concepts applicable to debt instrument yield measurement, with focus on bond equation, are presented here. In addition, bond equation expressed in annuity form and used to apply Newton-Raphson algorithm to derive true bond yield is also shown.

  3. Interactions Between Oxygen and Nitrogen: O[Single Bond]N, O[Single Bond]N (sub 2), and O (sub 2)[Single Bond]N (sub 2)

    Science.gov (United States)

    Vanderslice, Joseph T.; Mason, Edward A.; Maisch, William G.

    1959-01-01

    Potential energy curves for 0-N interactions corresponding to the X (sup 2) II (sub t/2), X (sup 2) II (sub 3/2), A (sup 2) Eta (sup plus), B (sup 2) II, C (sup 2) II, D (sup 2) Eta (sup plus), E (sup 2) Eta (sup plus), and B prime (sup 2 delta) states of nitric oxide have been calculated from spectroscopic data by the Rydberg- Klein-Rees method. Curves for the (sup 4) II, (sup 2) Eta, (sup 4) Eta, (sup 6) Eta, and (sup 6) II states have been obtained from limited spectroscopic results and from relations derived from approximate quantum-mechanical calculations. Two semi-independent calculations have been made, and are in good agreement with each other. The quantum-mechanical relations also lead to approximate curves for the O[Single Bond]N, and O[Single Bond]N (sub 2) interactions over a limited range. The O (sub 2)[Single Bond]N (sub 2) interaction is consistent with one valid at larger separation distances which has been derived from high-temperature gas viscosity data.

  4. 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...

  5. 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-...

  6. FATHER, SOCIAL BOND AND WOMEN

    Directory of Open Access Journals (Sweden)

    SYLVIA DE CASTRO KORGI

    2006-05-01

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

  7. Copper (II)

    African Journals Online (AJOL)

    CLEMENT O BEWAJI

    ABSTRACT: A Schiff base was prepared from the reaction of 2 - amino - 3 – methylbutanoic acid and 2, 4 - pentanedione. The reaction of the prepared Schiff base with ethanolic solution of copper (II) chloride formed diaquo bis( N – 2 – amino – 3 - methylbutyl - 2, 4 - pentanedionato) copper (II) complex. The Schiff base is ...

  8. 1-Phenylpiperazine-1,4-diium tetrachloridocobalt(II

    Directory of Open Access Journals (Sweden)

    Abdelhamid Chiheb Dhieb

    2014-04-01

    Full Text Available In the title molecular salt, (C10H16N2[CoCl4], the piperazine ring of the phenylpiperazine dication adopts a chair conformation and the phenyl ring occupies an equatorial orientation. In the tetrachloridocobaltate(II dianion, the Co—Cl bond lengths for the chloride ions not accepting hydrogen bonds are significantly shorter than those for the chloride ions accepting such bonds. In the crystal, the components are linked by N—H...Cl hydrogen bonds, generating [001] chains.

  9. Electron transfer in pnicogen bonds.

    Science.gov (United States)

    Guan, Liangyu; Mo, Yirong

    2014-10-02

    As a new type of noncovalent interactions, pnicogen bond between a VA group element (N, P, and As) and an electron donor (Lewis base) has grabbed attention in recent several years. Here we employ the block-localized wave function (BLW) based energy decomposition scheme to probe the bonding nature in a series of substituted phosphines X(n)PH(3-n) complexed with ammonia. As the BLW method can derive the optimal monomer orbitals in a complex with the electron transfer among monomers quenched, we can effectively examine the HOMO-LUMO interaction in these pnicogen bonding systems. Among various energy components, electron transfer energy together with the polarization energy dominates the pnicogen bonding energy. Although usually it is assumed that the electron transfer from ammonia to substituted phosphines occurs in the form of n → σ*(XP) hyperconjugative interaction, we identify a kind of new pathway when X = NO2 and CN, i.e., n → dπ*, which results from the interaction between the π orbital of cyano or nitro substituent and d orbitals on P. But still this picture of electron transfer using a single pair of orbitals is greatly simplified, as the electron density difference (EDD) maps corresponding to the overall electron transfer processes show the accumulation of electron density on the P side opposite to the X-P bond, with insignificant or even negligible gain of electron density on the substituent group side. Thus, the EDD maps tend to support the concept of σ-hole in pnicogen bonds.

  10. Analysis Of Chemical Bonding Using Ab Initio Valence Bond Theory

    NARCIS (Netherlands)

    Engelberts, J.J.

    2017-01-01

    In this thesis, theoretical chemical research is presented in which the Valence Bond (VB) Theory plays a central role. For the last three chapters, the VB method is used, in combination with Magnetically Induced Ring Currents, to analyze the aromaticity of several conjugated molecules. The

  11. Why Bond Critical Points Are Not "Bond" Critical Points.

    Science.gov (United States)

    Shahbazian, Shant

    2017-12-28

    Equating (3,-1) critical points (CPs), derived from the topological analysis of the electron densities, to chemical bonds has triggered a lot of confusion in recent years. Part of this confusion stems from calling these CPs "bond" CPs (BCPs). While the origin of this terminology is traceable to the late seventies and beginning of eighties, when it sounded reasonable, new computational studies conducted on molecular electron densities cast serious doubt on the supposed universal equivalence between the chemical bonds and (3,-1) CPs. Herein, recent computational studies are briefly reviewed to demonstrate why (3,-1) CPs are not indicators of chemical bonds. It is discussed why this confusing terminology needs to be changed and reemphasized that (3,-1) CPs should be called "line" critical points (LCPs). The proposed terminology detaches the topological properties of molecular electron densities from any a priori chemical interpretation. Such detachment, if adopted by other authors, will hopefully prevent further misinterpretation of the data emerging from the quantum theory of atoms in molecules (QTAIM). © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. 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.

  13. 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.

  14. Learning by doing in market reform: Lessons from a regional bond fund

    OpenAIRE

    Ma, Guonan; Remolona, Eli M.

    2006-01-01

    Local currency bond markets in East Asia and the Pacific have grown impressively since the 1997 Asian crisis, but policy authorities in the region realize they still have some work to do to allow the markets to realise their true potential. Hence, there have been a variety of regional initiatives to develop these markets. One of these initiatives is the Asian Bond Fund II, which was established by 11 central banks in East Asia and the Pacific in 2005. In creating a regional index bond fund an...

  15. Effects of dentin surface treatments on shear bond strength of glass-ionomer cements.

    Science.gov (United States)

    Poggio, Claudio; Beltrami, Riccardo; Scribante, Andrea; Colombo, Marco; Lombardini, Marco

    2014-01-01

    The aim of this in vitro study was to evaluate the effect of different surface treatments on shear bond strength of a conventional glass-ionomer cement (GIC) and a resin-modified glass-ionomer cement (RMGIC) to dentin. 80 bovine permanent incisors were used. 40 cylindrical specimens of a GIC (Fuji IX GP Extra) and 40 cylindrical specimens of a RMGIC (Fuji II LC) were attached to the dentin. The teeth were then randomly assigned to 8 groups of equal size (n=10), 4 for every type of glass-ionomer cement, corresponding to type of dentin surface treatments. Group 1: GC Cavity Conditioner; Group 2: 37% phosphoric acid gel; Group 3: Clearfil SE Bond; Group 4: no dentin conditioning (control). The specimens were placed in a universal testing machine (Model 3343, Instron Corp., Canton, Mass., USA) and subsequently tested for shear bond strength (MPa). ANOVA showed the presence of significant differences among the various groups. Post hoc Tukey test showed different values of shear bond strength for Fuji IX GP Extra and for Fuji II LC. The different conditioners variably influence the adhesion of the glass-ionomer cements tested. Conclusions. RMGIC shear bond to dentin was higher than GIC. The use of a Self-etch adhesive system improved the shear bond strength values of RMGIC and lowered the shear bond strength values of GIC significantly.

  16. Two distinct disulfide bonds formed in human heat shock transcription factor 1 act in opposition to regulate its DNA binding activity.

    Science.gov (United States)

    Lu, Ming; Kim, Hee-Eun; Li, Chun-Ri; Kim, Sol; Kwak, Im-Jung; Lee, Yun-Ju; Kim, So-Sun; Moon, Ji-Young; Kim, Cho Hee; Kim, Dong-Kyoo; Kang, Ho Sung; Park, Jang-Su

    2008-06-03

    Under circumstances of heat stress, heat shock transcription factor 1 (HSF1) plays important roles in heat shock protein expression. In this study, an increasing concentration of dithiothreitol (DTT) was found to either enhance or inhibit the heat-induced trimerization of HSF1, suggesting the involvement of dual redox-dependent HSF1 activation mechanisms. Our in vitro experiments show that the heat-induced bonding between the cysteine C36 and C103 residues of HSF1 forms an intermolecular disulfide covalent bond (SS-I bond) and that it directly causes HSF1 to trimerize and bond to DNA. Gel filtration assays show that HSF1 can form intermolecular hydrophobic interaction-mediated (iHI-m) noncovalent oligomers. However, the lack of a trimerization domain prevents HSF1 activation, which suggests that iHI-m noncovalent trimerization is a precondition of SS-I bond formation. On the other hand, intramolecular SS-II bond (in which the C153, C373, and C378 residues of HSF1 participate) formation inhibits this iHI-m trimerization, thereby preventing SS-I bond formation and DNA binding. Thus, HSF1 activation is regulated positively by intermolecular SS-I bond formation and negatively by intramolecular SS-II bond formation. Importantly, these two SS bonds confer different DTT sensitivities (the SS-II bond is more sensitive). Therefore, a low concentration of DTT cleaves the SS-II bond but not the SS-I bond and thus improves DNA binding of HSF1, whereas a high concentration DTT cuts both SS bonds and inhibits HSF1 activation. We propose that these interesting effects further explain cellular HSF1 trimerization, DNA binding, and transcription when cells are under stress.

  17. [Effect of different irrigating solutions on bonding strength of fiber post to root canal].

    Science.gov (United States)

    Liu, Chang; Liu, Hong; Zhu, Song

    2011-04-01

    The purpose of this study is to find some appropriate treatments on the dentin of root canal wall to obtain better bonding strength of fiber posts. 36 new extracted non-caries single root canal anterior teeth were collected and post spaces were prepared. The teeth were divided into six groups randomly and processed by different post-space treatments: Sodium chloride irrigation (group I , control group); irrigation with 2% chlorhexidine solution followed by 17% EDTA solution (group II ); irrigation with 3% hydrogen peroxide followed by 17% EDTA solution (group II); irrigation with 5.25% sodium hypochlorite (NaClO) followed by 17% EDTA solution (group IV); etching with 35% phosphoric acid-gel for 30 s (group V); 17% EDTA-gel for 1 min (group VI). After each post-space treatment, sodium chloride irrigation was applied in II-VI group. Fiber posts were then luted in the treated roots using 3M ESPE RelyX Unicem and the thin-slice push-out test was performed. The dentin surfaces and bonding interface were examined under scanning electron microscope. Fracture mode of fiber posts were observed by stereo microscope. Group II-VI were effective in getting rid of smear layer. Resin rags of dentin bonding interface were observed in group II and group V. The majority fracture mode of specimens in each group were mixed mode which contained dentin destruction. Compared with control group, the bonding strength of group II, V increased obviously (P chlorhexidine solution followed by 17% EDTA solution and 35% phosphoric acid-gel etching improved the bonding strength of fiber posts. The depth of post space has no influence of bond strength.

  18. Hydrogen Bonding to Alkanes: Computational Evidence

    DEFF Research Database (Denmark)

    Hammerum, Steen; Olesen, Solveig Gaarn

    2009-01-01

    The structural, vibrational, and energetic properties of adducts of alkanes and strong cationic proton donors were studied with composite ab initio calculations. Hydrogen bonding in [D-H+ H-alkyl] adducts contributes to a significant degree to the interactions between the two components, which...... is substantiated by NBO and AIM results. The hydrogen bonds manifest themselves in the same manner as conventional hydrogen bonds, D-H bond elongation, D-H vibrational stretching frequency red shift and intensity increase, and adduct stabilization. The alkane adducts also exhibit elongation of the C-H bonds...... involved and a concurrent red shift, which is rationalized in terms of charge-transfer interactions that cause simultaneous weakening of both the O-H and C-H bonds. Like other dihydrogen-bonded adducts, the adducts possess a bent structure and asymmetric bifurcated hydrogen bonds. The hydrogen bonds...

  19. Effects of direct and indirect bonding techniques on bond strength and microleakage after thermocycling

    National Research Council Canada - National Science Library

    Fırat, Öztürk; Babacan, Hasan; Nalçacı, Ruhi; Kuştarcı, Alper

    2009-01-01

    The purpose of this study was to compare the shear bond strength (SBS) of brackets and microleakage of a tooth-adhesive-bracket complex bonded with a direct and an indirect bonding technique after thermocycling...

  20. 76 FR 14746 - Surety Companies Acceptable on Federal Bonds Change in State of Incorporation; Western Bonding...

    Science.gov (United States)

    2011-03-17

    ... Fiscal Service Surety Companies Acceptable on Federal Bonds Change in State of Incorporation; Western Bonding Company; Western Insurance Company AGENCY: Financial Management Service, Fiscal Service... Bonding Company (NAIC 13191) and Western Insurance Company (NAIC 10008) have redomesticated from the state...

  1. Evaluation of shear bond strength of silorane resin to conventional, resin-modified glass ionomers and nano-ionomer cements.

    Science.gov (United States)

    Babannavar, Roopa; Shenoy, Arvind

    2014-11-01

    To evaluate the shear bond strength of silorane composite resin to conventional and resin-modified glass ionomer cements. Shear bond strengths of Vitrebond (Group I), Ketac N100 (Group II) and Ketac Bond (Group III) glass ionomer cements to the composite Filtek P90 were evaluated. The bond strength was tested using a universal testing machine at a cross-head speed of 0.5 mm/min. Comparison between the groups was carried out using an analysis of variance test and pairwise comparison using Tukey's post-hoc test with a significance level of P ≤ 0.05. The measured bond strengths were 17.14 ± 3.39 MPA for Group I (Vitrebond), 15.34 ± 3.39 MPa for Group II (Ketac N100) and 14.12 ± 2.79 MPa for Group III (Ketac Bond). Group I achieved higher bond strength than Groups II and III. Resin-modified glass ionomer cement (i.e. Vitrebond) appears to be preferable to nano-ionomer glass ionomer cement (i.e. Ketac N100) and conventional glass ionomer cement (i.e. Ketac Bond) as a base under low-shrink posterior composite (i.e. Filtek P90). © 2013 Wiley Publishing Asia Pty Ltd.

  2. Polymer Bonding of Optical Fibers

    Science.gov (United States)

    Goss, W.; Nelson, M. D.

    1983-01-01

    Optical waveguies coupled through their sides. In fiber etching process bonded length for coupling determined by observing optical output powers in two fibers. Surface tension of etchant remaining between two fibes holds then in contact when raised from solution for power measurement. When fibers reimmersed, they separate allowing free access by etchant.

  3. Successful bonding in orthodontics: 1.

    Science.gov (United States)

    Turner, P J

    1996-11-01

    Since it was first described in 1955, direct bonding of orthodontic attachments to the teeth has become routine in fixed appliance therapy. The technique used is deceptively simple: meticulous attention to detail and a thorough understanding of the factors involved are needed to ensure a successful outcome.

  4. Bonded repairs for aircraft fuselages

    OpenAIRE

    Vlot, A.; Verhoeven, S.; Nijssen, P.J.M.

    1998-01-01

    This report will give an overview of the bonded repair work that has been done over the last few years by the Faculty of Aerospace Engineering of Delft University of Technology, in cooperation with the Center for Aircraft Structural Life Extension at the United States Air Force Academy in Colorado Springs.

  5. Bonded repairs for aircraft fuselages

    NARCIS (Netherlands)

    Vlot, A.; Verhoeven, S.; Nijssen, P.J.M.

    1998-01-01

    This report will give an overview of the bonded repair work that has been done over the last few years by the Faculty of Aerospace Engineering of Delft University of Technology, in cooperation with the Center for Aircraft Structural Life Extension at the United States Air Force Academy in Colorado

  6. Essays on European bond markets

    NARCIS (Netherlands)

    Cheung, Y.C.

    2005-01-01

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

  7. Breaking Rules–Making Bonds

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 21; Issue 1. Breaking Rules - Making Bonds. A G Samuelson. General Article Volume 21 Issue 1 January 2016 pp 43-48. Fulltext. Click here to view fulltext PDF. Permanent link: http://www.ias.ac.in/article/fulltext/reso/021/01/0043-0048. Keywords.

  8. Adhesive bonding of wood materials

    Science.gov (United States)

    Charles B. Vick

    1999-01-01

    Adhesive bonding of wood components has played an essential role in the development and growth of the forest products industry and has been a key factor in the efficient utilization of our timber resource. The largest use of adhesives is in the construction industry. By far, the largest amounts of adhesives are used to manufacture building materials, such as plywood,...

  9. Weld bonding of stainless steel

    DEFF Research Database (Denmark)

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

    2004-01-01

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

  10. dimensional architectures via hydrogen bonds

    Indian Academy of Sciences (India)

    Administrator

    dimensional architectures via hydrogen bonds. LALIT RAJPUT, MADHUSHREE SARKAR and KUMAR BIRADHA*. Department of Chemistry, Indian Institute of Technology, Kharagpur 721 302 e-mail: kbiradha@chem.iitkgp.ernet.in. Abstract. The reactions of bis(pyridylcarboxamido)alkanes (amides) and bis(3-pyridyl) ...

  11. Noncovalent synthesis using hydrogen bonding

    NARCIS (Netherlands)

    Prins, L.J.; Reinhoudt, David; Timmerman, P.

    2001-01-01

    Hydrogen bonds are like human beings in the sense that they exhibit typical grouplike behavior. As an individual they are feeble, easy to break, and sometimes hard to detect. However, when acting together they become much stronger and lean on each other. This phenomenon, which in scientific terms is

  12. Bonded polyimide fuel cell package

    Science.gov (United States)

    Morse, Jeffrey D.; Jankowski, Alan; Graff, Robert T.; Bettencourt, Kerry

    2010-06-08

    Described herein are processes for fabricating microfluidic fuel cell systems with embedded components in which micron-scale features are formed by bonding layers of DuPont Kapton.TM. polyimide laminate. A microfluidic fuel cell system fabricated using this process is also described.

  13. Bonding and wear characteristics of a tri-n-butylborane initiated adhesive resin filled with pre-polymerized composite particles.

    Science.gov (United States)

    Naito, Koji

    2011-03-01

    This study evaluated the wear characteristics and bonding to silver-palladium-copper-gold (Ag-Pd-Cu-Au) alloy of an acrylic resin that was filled with pre-polymerized composite particles and initiated with tri-n-butylborane (TBB) derivative (Bondfill). Three methyl methacrylate (MMA)-based resins (Bondfill, Super-Bond, and Multi-Bond II) and a microfilled composite restorative material (Metafil C) were assessed. Disk specimens were cast from the alloy and were air-abraded with alumina. The disks were bonded with nine bonding systems selected from two priming and three luting agents. Shear bond strengths were measured before and after thermocycling. Bond strength varied from 2.2 MPa to 28.2 MPa. Three systems based on thione primers (Metaltite and V-Primer) and TBB-initiated resins (Bondfill and Super-Bond) had the highest bond strength after thermocycling (15.9-20.4 MPa). The toothbrush-dentifrice abrasion test showed that the Metafil C material was the most wear-resistant, followed by Bondfill and Super-Bond. In conclusion, Bondfill resin is an alternative to Super-Bond resin for luting metallic restorations and for restoring tooth defects. However, care is required in selecting appropriate clinical cases.

  14. A 15-month evaluation of bond failures of orthodontic brackets bonded with direct versus indirect bonding technique: a clinical trial

    OpenAIRE

    Menini, Anna; Cozzani, Mauro; Sfondrini, Maria Francesca; Scribante, Andrea; Cozzani, Paolo; Gandini, Paola

    2014-01-01

    Background The purpose of this clinical longitudinal study was to investigate the effectiveness of indirect bonding technique evaluating the number of bond failures which occurred during treatment. Methods Fifty-two patients were selected and divided into two groups: group A (33 patients) bonded with the direct technique and group B (19 patients) bonded with the indirect technique. The number and date of bracket failure were recorded for over 15?months. Moreover, also the effect of crowding l...

  15. Strength of Bond Covenants and Bond Assessment Framework

    Directory of Open Access Journals (Sweden)

    Noel Yahanpath

    2012-06-01

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

  16. Chemical Bonding Technology: Direct Investigation of Interfacial Bonds

    Science.gov (United States)

    Koenig, J. L.; Boerio, F. J.; Plueddemann, E. P.; Miller, J.; Willis, P. B.; Cuddihy, E. F.

    1986-01-01

    This is the third Flat-Plate Solar Array (FSA) Project document reporting on chemical bonding technology for terrestrial photovoltaic (PV) modules. The impetus for this work originated in the late 1970s when PV modules employing silicone encapsulation materials were undergoing delamination during outdoor exposure. At that time, manufacturers were not employing adhesion promoters and, hence, module interfaces in common with the silicone materials were only in physical contact and therefore easily prone to separation if, for example, water were to penetrate to the interfaces. Delamination with silicone materials virtually vanished when adhesion promoters, recommended by silicone manufacturers, were used. The activities related to the direct investigation of chemically bonded interfaces are described.

  17. Halogen light versus LED for bracket bonding: shear bond strength.

    Science.gov (United States)

    Carvalho, Paulo Eduardo Guedes; dos Santos, Valdemir Muzulon; Isber, Hassan; Cotrim-Ferreira, Flávio Augusto

    2013-02-15

    LED light-curing devices seek to provide a cold light activator which allows protocols of material polymerization with shorter duration. The present study aimed to evaluate the shear bond strength of bracket bonding using three types of light-curing devices: One with halogen light (Optilight Plus - Gnatus) and two with LEDs (Optilight CL - Gnatus and Elipar Freelight - 3M/ESPE). Comparing the results by analysis of variance, the Gnatus LED device showed an inferior statistical behavior in relation to other light sources, when activated by a short time. But, when it was used for 40 seconds, the polymerization results were consistent with the other evaluated sources. The device with the best average performance was the halogen light, followed by the 3M/ESPE LED. It was concluded that the LEDs may be indicated in orthodontic practice, as long as a protocol is used for the application of light with the activation time of 40 seconds.

  18. Analysis, Modeling and Simulation of Mechatronic Systems using the Bond Graph Method

    Directory of Open Access Journals (Sweden)

    A. Alabakhshizadeh

    2011-01-01

    Full Text Available The Bond Graph is the proper choice of physical system used for: (i Modeling which can be applied to systems combining multidisciplinary energy domains, (ii Analysis to provide a great value proposition for finding the algebraic loops within the system enabling the process of troubleshooting and eliminating the defects by using the proper component(s to fix the causality conflict even without being acquainted in the proper system, and (iii Simulation facilitated through derived state space equations from the Bond Graph model is solved using industrial simulation software, such as 20-Sim. The Bond Graph technique is a graphical language of modeling, in which component energy ports are connected by bonds that specify the transfer of energy between system components. Following a brief introduction of the Bond Graph methodology and techniques, two separate case studies are comprehensively addressed. The first case study is a systematic implementation of a fourth order electrical system and conversion to mechanical system while the second case study presents modeling of the Dielectric Electro Active Polymer (DEAP actuator. Building the systematic Bond Graph of multifaceted system and ease of switching between different domains are aims of the first case study while the second study shows how a complex mechatronic system could be analyzed and built by the Bond Graph. The respective Bond Graphs in each case is evaluated in the light of mathematical equations and simulations. Excellent correlation has been achieved between the simulation results and proper system equations.

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

    Science.gov (United States)

    Chandak, Manoj G.; Pattanaik, Navdheeraj; Das, Ayan

    2012-01-01

    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. PMID:23293476

  20. Microtensile bond strength of cad-cam and pressed-ceramic inlays to dentin.

    Science.gov (United States)

    Oztürk, A Nilgün; Inan, Ozgür; Inan, Erkan; Oztürk, Bora

    2007-04-01

    CAD-CAM system is popular because of high esthetic and short fabrication time. But, there is limited information available about the microtensile bonding of luting cements to CAD-CAM inlays and to dentin. The aim of this study was to examine the bond strength of CAD-CAM (Cerec 3) and pressed-ceramic (IPS Empress 2) inlays to dentin surface by microtensile testing using two luting cements. Standardized mesio-occlusal cavities were made in forty extracted molar teeth. An occlusal reduction of 2 mm was made; the bucco-lingual width of the proximal boxes was 4 mm, the occlusal width 3 mm and the depth of the pulpal and axial walls 2 mm. The proximal boxes were extended 1 mm below the cemento-enamel junction. Teeth were randomly assigned to 2 groups to evaluate the bonding of 2 ceramic systems, Cerec 3 (Group I) and IPS Empress 2 (Group II), to dentin. Each of the 2 groups were further divided into 2 luting cement groups, Panavia F (Group A) and Variolink II (Group B). After cementation, the teeth were sectioned into two 1.2x1.2 mm wide 'I' shape sections. The specimens were then subjected to microtensile testing at a crosshead speed of 1 mm/min. Two-way ANOVA and Tukey HSD tests were used to evaluate the results. The mean microtensile bond strengths of Cerec 3 and IPS Empress 2 bonding to dentin with luting agents in MPa were Panavia F (13.98+/-3.44), Variolink II (14.19+/-3.12) and Panavia F (15.12+/-3.15), Variolink II (15.45+/-3.08) respectively. No significant differences were found among the 2 ceramic systems (P>.05) and 2 luting cements with regard to dentin bond strengths (P>.05). There was no difference found between the dentin bond strength of the Cerec 3 and IPS Empress 2 inlays cemented with two luting cements.

  1. Shear bond strengths of self-adhesive luting resins fixing dentine to different restorative materials.

    Science.gov (United States)

    Zhang, Congxiao; Degrange, Michel

    2010-01-01

    The purpose of this study was to assess the bond strengths of three self-adhesive resin cements (Rely X Unicem, Maxcem and Multilink Sprint) fixing dentine to four different restorative substrates (Ni-Cr alloy, E-Max glass-ceramic, Y-TZP Zirconia and Adoro micro-filled composite) and to compare their performances with those of two conventional dual-cured luting cements (Variolink II + Total-etch Excite DSC and Multilink Automix + Self-etching Primer A + B). Cylindric specimens (5 x 5 mm) were prepared with the four restorative materials for bonding to human dentine. Three surface treatments were performed depending on the restorative material: (i) Al2O3 50 microm sandblasting (Ni-Cr, Adoro), (ii) #800 SiC polishing (Zirconia, E-Max), (iii) hydrofluoric acid (HF)-etching (E-Max). Twenty-five groups (n = 10) were designed according to luting cements, restorative materials and surface pre-treatments. In some experimental groups, Variolink II and Multilink Automix were coupled with, respectively, a silane primer (Monobond S) and an alloy/zirconia primer (Multilink A/Z primer). Specimens were stored in distilled water at 37 degrees C for 24 h and then loaded in shear until failure. Variolink II and Multilink Automix showed the highest bond strengths, regardless of the restorative substrate, when used with dentine bonding systems and primers, while the weakest bonds were with Maxcem. The bond strength recorded with the two other self-adhesive cements depended on the nature of the restorative substrate. Increasing retention at the interfaces (i.e., HF ceramic etching) and using specific primers significantly improves the bond strength of luted restorative materials to dentine.

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

    Directory of Open Access Journals (Sweden)

    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.

  3. 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......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...... 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....

  4. Complexes between hypohalous acids and phosphine derivatives. Pnicogen bond versus halogen bond versus hydrogen bond.

    Science.gov (United States)

    Li, Qingzhong; Zhu, Hongjie; Zhuo, Hongying; Yang, Xin; Li, Wenzuo; Cheng, Jianbo

    2014-11-11

    The complexes of HOBr:PH2Y (Y=H, F, Cl, Br, CH3, NH2, OH, and NO2), HOCl:PH2F, and HOI:PH2F have been investigated with ab initio calculations at the MP2/aug-cc-pVTZ level. Four types of structures (1, 2, 3a, and 3b) were observed for these complexes. 1 is stabilized by an O⋯P pnicogen bond, 2 by a P⋯X halogen bond, 3a by a H⋯P hydrogen bond and a P⋯X pnicogen bond, and 3b by H⋯P and H⋯Br hydrogen bonds. Their relative stability is related to the halogen X of HOX and the substituent Y of PH2Y. These structures can compete with interaction energy of -10.22∼-29.40 kJ/mol. The HO stretch vibration shows a small red shift in 1, a small irregular shift in 2, but a prominent red shift in 3a and 3b. The XO stretch vibration exhibits a smaller red shift in 1, a larger red shift in 2, but an insignificant blue shift in 3a and 3b. The PY stretch vibration displays a red shift in 1 but a blue shift in 2, 3a, and 3b. The formation mechanism, stability, and properties of these structures have been analyzed with molecular electrostatic potentials, orbital interactions, and non-covalent interaction index. Copyright © 2014 Elsevier B.V. All rights reserved.

  5. G. N. Lewis and the Chemical Bond.

    Science.gov (United States)

    Pauling, Linus

    1984-01-01

    Discusses the contributions of G. N. Lewis to chemistry, focusing on his formulation of the basic principle of the chemical bond--the idea that the chemical bond consists of a pair of electrons held jointly by two atoms. (JN)

  6. Clarifying Chemical Bonding. Overcoming Our Misconceptions.

    Science.gov (United States)

    Hapkiewicz, Annis

    1991-01-01

    Demonstrations to help students change their misconceptions about chemical bond breaking are presented. Students' misconceptions about chemical bonds in both biological and chemical systems are discussed. A calculation for the release of energy from respiration is presented. (KR)

  7. Analysis of "Kiss" Bonds Between Composite Laminates

    Science.gov (United States)

    Poveromo, Scott L.; Earthman, James C.

    2014-06-01

    One of the leading challenges to designing lightweight, cost-effective bonded structures is to detect low shear strength "kiss" bonds where no other defects such as voids and cracks exist. To develop a nondestructive testing method that is sensitive to kiss bonds, standards need to be fabricated with known strength values. In the current work, we attempt to create kiss bonds in between carbon fiber composite laminates that have been bonded with epoxy film adhesive and epoxy paste adhesive. Based on ultrasonic testing, when creating true kiss bonds using film adhesives, a complete disbond could not be avoided because of thermally induced stresses during the high-temperature cure. However, further work demonstrated that kiss bonds can be formed using room-temperature curable epoxy paste adhesives by creating an amine blush on the epoxy surface or applying a release agent on the bonding surfaces.

  8. Investigation of Chemical Bonding in In Situ Cryocrystallized Organometallic Liquids.

    Science.gov (United States)

    Sirohiwal, Abhishek; Hathwar, Venkatesha R; Dey, Dhananjay; Chopra, Deepak

    2017-10-19

    This Communication presents the crystal structure of the organometallic complexes (η4 -1,3-cyclohexadiene) iron tricarbonyl (I) and (methyl cyclopentadienyl) manganese tricarbonyl (II) which are both liquid at room temperature. The crystal structures were determined using a state-of-the-art in situ cryocrystallization technique. The bonding features were elucidated using topological analysis of charge density in the framework of quantum theory of atoms in molecules (QTAIM) and theoretical charge density analysis (multipolar refinement), to decipher the metal-carbonyl, metal-olefin and metal-carbocyclic ligand interactions in these complexes. Complex I displayed a simultaneous interplay of a "synergic effect" (σ-donation and π-back-bonding in the metal and an end-on coordinated carbonyl interaction) as well as consistency with the Dewar-Chatt-Duncanson (DCD) model (metal and side-on coordinated π-ligand interactions). © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Foreign Participation in Local Currency Bond Markets

    OpenAIRE

    John D. Burger; Francis E. Warnock

    2006-01-01

    We analyze the development of, and foreign participation in, 49 local bond markets. Countries with stable inflation rates and strong creditor rights have more developed local bond markets and rely less on foreign-currency-denominated bonds. Less developed bond markets have returns characterized by high variance and negative skewness, factors eschewed by U.S. investors. Results based on a three-moment CAPM indicate, however, that it is diversifiable idiosyncratic risk that U.S. investors appea...

  10. Diffusion bonding of Stratapax for drill bits

    Energy Technology Data Exchange (ETDEWEB)

    Middleton, J.N.; Finger, J.T.

    1983-01-01

    A process has been developed for the diffusion bonding of General Electric's Stratapax drill blanks to support studs for cutter assemblies in drill bits. The diffusion bonding process is described and bond strength test data are provided for a variety of materials. The extensive process details, provided in the Appendices, should be sufficient to enable others to successfully build diffusion-bonded drill bit cutter assemblies.

  11. Mie resonances and bonding in photonic crystals

    OpenAIRE

    Antonoyiannakis, M. I.; Pendry, J. B.

    1997-01-01

    Isolated dielectric spheres support resonant electromagnetic modes which are analogous to electronic orbitals and, like their electronic counterparts, can form bonding or anti-bonding interactions between neighbouring spheres. By irradiating the system with light at the bonding frequency an attractive interaction is induced between the spheres. We suggest that by judicious selection of bonding states we can drive a system towards a desired structure, rather than rely on the structure dictated...

  12. The private premium in public bonds

    OpenAIRE

    Anna Kovner; Chenyang Wei

    2012-01-01

    This paper is the first to document the presence of a private premium in public bonds. We find that spreads are 31 basis points higher for public bonds of private companies than for bonds of public companies, even after controlling for observable differences, including rating, financial performance, industry, bond characteristics and issuance timing. The estimated private premium increases to 40-50 basis points when a propensity matching methodology is used or when we control for fixed issuer...

  13. Assessing Bond Market Integration in Asia

    OpenAIRE

    Ip-wing Yu; Laurence Fung; Chi-sang Tam

    2007-01-01

    Development of the local bond markets has been a top priority for financial reforms in the region after the Asian financial crisis. Various initiatives have also been taken to foster the development of the regional bond market. This paper looks into the degree of integration of sovereign (government) bond markets in Asia. It provides a survey of indicators and measures to monitor the development, measure progress and assess the state of bond market integration in the region. Our empirical res...

  14. Rebond strength of bonded lingual wire retainers

    NARCIS (Netherlands)

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

    2012-01-01

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

  15. 36 CFR 9.48 - Performance bond.

    Science.gov (United States)

    2010-07-01

    ... Secretary or his designee, cash or negotiable bonds of the U.S. Government. The cash deposit or the market... 36 Parks, Forests, and Public Property 1 2010-07-01 2010-07-01 false Performance bond. 9.48... MINERALS MANAGEMENT Non-Federal Oil and Gas Rights § 9.48 Performance bond. (a) Prior to approval of a plan...

  16. 43 CFR 23.9 - Performance bond.

    Science.gov (United States)

    2010-10-01

    ... cash or negotiable bonds of the U.S. Government. The cash deposit or the market value of such... 43 Public Lands: Interior 1 2010-10-01 2010-10-01 false Performance bond. 23.9 Section 23.9 Public... LANDS § 23.9 Performance bond. (a)(1) Upon approval of an exploration plan or mining plan, the operator...

  17. 36 CFR 9.13 - Performance bond.

    Science.gov (United States)

    2010-07-01

    ... deposit or the market value of such securities shall be at least equal to the required sum of the bond. (c... 36 Parks, Forests, and Public Property 1 2010-07-01 2010-07-01 false Performance bond. 9.13... MINERALS MANAGEMENT Mining and Mining Claims § 9.13 Performance bond. (a) Upon approval of a plan of...

  18. Bond Valuation for Colleges and Universities.

    Science.gov (United States)

    National Association of College and University Business Officers, Washington, DC.

    Bond valuation is examined to provide college administrators a more thorough understanding of the process to help them in developing their market values, or to help them in moving to a market valuation on bond holdings. Two methods presently used to value bonds, a matrix system and a trader quotation method, are described. An overview of bond…

  19. 30 CFR 800.21 - Collateral bonds.

    Science.gov (United States)

    2010-07-01

    ... a margin which is the ratio of bond value to market value, as determined by the regulatory authority... value of collateral exceed the market value. (f) Persons with an interest in collateral posted as a bond... 30 Mineral Resources 3 2010-07-01 2010-07-01 false Collateral bonds. 800.21 Section 800.21 Mineral...

  20. Metal bonding during sputter film deposition

    NARCIS (Netherlands)

    Shimatsu, T.; Shimatsu, T.; Mollema, R.H.; Monsma, D.J.; Keim, Enrico G.; Lodder, J.C.

    1998-01-01

    We studied the bonding between two flat Si substrates with thin metal films. The bonding was accomplished during thin film sputter deposition on contamination free surfaces of metal films. In this work we used Ti and Pt. Successful bonding of these metal films (each having a thickness of 10–20 nm)

  1. 75 FR 39730 - Tribal Economic Development Bonds

    Science.gov (United States)

    2010-07-12

    ... Tribal Economic Development Bonds AGENCY: Department of the Treasury, Departmental Offices. ACTION... from Indian Tribal Governments regarding the Tribal Economic Development Bond provision in Section 7871... ``Tribal Economic Development Bonds,'' under Section 7871(f) of the Internal Revenue Code (``Code'') to...

  2. Low temperature anodic bonding to silicon nitride

    DEFF Research Database (Denmark)

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

    2000-01-01

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

  3. 36 CFR 223.35 - Performance bond.

    Science.gov (United States)

    2010-07-01

    ... 36 Parks, Forests, and Public Property 2 2010-07-01 2010-07-01 false Performance bond. 223.35 Section 223.35 Parks, Forests, and Public Property FOREST SERVICE, DEPARTMENT OF AGRICULTURE SALE AND... Performance bond. Timber sale contracts may require the purchaser to furnish a performance bond for...

  4. 25 CFR 216.8 - Performance bond.

    Science.gov (United States)

    2010-04-01

    ... 25 Indians 1 2010-04-01 2010-04-01 false Performance bond. 216.8 Section 216.8 Indians BUREAU OF... RECLAMATION OF LANDS General Provisions § 216.8 Performance bond. (a) Upon approval of an exploration plan or mining plan, the operator shall be required to file a suitable performance bond of not less than $2,000...

  5. Valence-Bond Theory and Chemical Structure.

    Science.gov (United States)

    Klein, Douglas J.; Trinajstic, Nenad

    1990-01-01

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

  6. A Model for the Chemical Bond

    Science.gov (United States)

    Magnasco, Valerio

    2004-01-01

    Bond stereochemistry in polyatomic hydrides is explained in terms of the principle of bond energies maximization, which yields X-H straight bonds and suggests the formation of appropriate sp hybrids on the central atom. An introduction to the electron charge distribution in molecules is given, and atomic, overlap, gross and formal charges are…

  7. 21 CFR 1005.23 - Bonds.

    Science.gov (United States)

    2010-04-01

    ... single-entry bond, customs Form 7551 or term bond, customs Form 7553 or 7595, containing a condition for... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Bonds. 1005.23 Section 1005.23 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) RADIOLOGICAL HEALTH...

  8. Hydroxide catalysis bonding of silicon carbide

    NARCIS (Netherlands)

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

    2008-01-01

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

  9. Wood structure and adhesive bond strength

    Science.gov (United States)

    Charles R. Frihart

    2006-01-01

    Much of the literature on the bonding of wood and other lignocellulosic materials has concentrated on traditional adhesion theories. This has led to misconceptions because wood is a porous material on both the macroscopic and microscopic levels. A better understanding of wood bonding can be developed by investigating the theories of adhesion and bond strength, taking...

  10. Bond Percolation on Multiplex Networks

    Science.gov (United States)

    Hackett, A.; Cellai, D.; Gómez, S.; Arenas, A.; Gleeson, J. P.

    2016-04-01

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

  11. Bond Percolation on Multiplex Networks

    Directory of Open Access Journals (Sweden)

    A. Hackett

    2016-04-01

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

  12. Effect of oxalate desensitizer on the bonding durability of adhesive resin cements to dentin.

    Science.gov (United States)

    Shafiei, Fereshteh; Memarpour, Mahtab; Doozandeh, Maryam

    2012-07-01

    This study investigated whether the tubular occluding effect of oxalate desensitizer (OX) during adhesive cementation improved bonding of a self-etch and two etch-and-rinse resin cements to dentin after 6 months. A flat dentin surface was prepared on 120 extracted premolars, which were randomly divided into six groups of 20 teeth each according to the adhesive resin cement system used: ED primer II/Panavia F2.0, Excite DSC (Ex DSC)/Variolink II, and One-Step Plus (OS Plus)/Duolink, with or without OX (BisBlock) application. After cementation of an indirect composite rod, two subgroups (n=10) were tested after 24 h and 6 months of water storage plus thermocycling, and shear bond strengths were recorded in MPa. Statistical tests showed that although oxalate had a borderline significant negative effect on initial bonding of ED primer II/Panavia F2.0, it significantly improved bonding durability (p0.05). Combining an oxalate desensitizer with three types of resin cements had different effects on bond strength to dentin after aging, depending on the interaction of oxalate with the adhesive system associated to the resin cement. Copyright © 2011 Japan Prosthodontic Society. Published by Elsevier Ltd. All rights reserved.

  13. Bond strength and cement-tooth interfacial characterization of self-adhesive composite cements.

    Science.gov (United States)

    Temel, U Burak; Van Ende, Annelies; Van Meerbeek, Bart; Ermis, R Banu

    2017-08-01

    (1) To determine the microtensile bond strength (µTBS) of self-adhesive (SA) composite cements to unetched/etched enamel and dentin, and (2) to characterize the cements' interaction with tooth tissue. 51 composite blocks were bonded to smear layer-covered enamel and dentin (three teeth per group). Four SA composite cements (Clearfil SA, G-CEM, RelyX Unicem, SmartCem2), and three multi-step composite cements, two used following an etch-and-rinse (E&R) approach (RelyX ARC, Variolink II 'E&R') and one used following a self-etch (SE) approach (Variolink II ' SE') were investigated. The cement-tooth specimens were perpendicularly sectioned into micro-specimens (1.0 × 1.0 mm) in order to measure the µTBS. The data were statistically analyzed by ANOVA followed by Tukey HSD (Pcomposite cements were applied to dentin free of a smear layer, regular and long resin tags were formed. No significant differences in bonding effectiveness were recorded for the self-adhesive composite cements when bonded to unetched/etched enamel and to dentin. Multi-step etch-and-rinse composite cements showed a better bonding effectiveness to enamel, although this could be approximated by the self-adhesive composite cements when enamel was acid-etched beforehand. On dentin, however, the bond strength of the etch-and-rinse composite cement RelyX ARC was superior.

  14. Cohesive Fracture Study of a Bonded Coarse Silica Sand Aggregate Bond Interface Subjected to Mixed-Mode Bending Conditions

    Directory of Open Access Journals (Sweden)

    Donna Chen

    2013-12-01

    Full Text Available One of the primary objectives in the design of composite structures is the prevention of premature bond failure. Therefore, the characterization of cohesive behavior is an important field of study in structural engineering. Using fracture mechanics principles, the cohesive behavior of an epoxy bonded coarse silica sand aggregate bond interface is studied in this paper, with a focus on finding a general analytical form of idealizing its behavior when used in a specimen possessing asymmetric and inhomogeneous qualities. Two series of small-scale specimens were experimentally tested under mixed-mode bending (MMB conditions, where it was found that there was negligible influence exerted on the fracture energy of the interface due to changes in the mixed-mode ratio or initial crack length. Using finite element analysis (FEA methods, an appropriate bilinear traction-separation model was developed to both validate as well as obtain a set of consistent parameters applicable to all tested specimens. Comparison of the Global Method and the Local Method, used to obtain partitioned Mode I and Mode II fracture energy values from MMB specimens, were made, with the conclusion that both methods are adequate in the calculation of the total fracture energy though the Local Method should be used to obtain accurate partitioned Mode I and Mode II fracture energy values. Idealization of the bond interface using the cohesive parameters derived can be accurately achieved by the use of both contact interactions and cohesive elements in two-dimensional and three-dimensional FE models, though the results obtained using contact interactions would be expected to exhibit greater global stiffness.

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

    Directory of Open Access Journals (Sweden)

    Shirani F.

    2009-03-01

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

  16. 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.

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

    Directory of Open Access Journals (Sweden)

    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.

  18. Ni(II), Mn(II), Zn(II)

    Indian Academy of Sciences (India)

    Unknown

    Abstract. Neutral tetradentate N2O2 type complexes of Cu(II), Ni(II), Mn(II),. Zn(II) and VO(II) have been synthesised using a Schiff base formed by the condensation of o-phenylenediamine with acetoacetanilide in alcohol medium. All the complexes were characterised on the basis of their microanalytical data, molar.

  19. Bonding of primed zirconia ceramics: evidence of chemical bonding and improved bond strengths.

    Science.gov (United States)

    Chen, Liang; Suh, Byoung In; Brown, Douglas; Chen, Xinqi

    2012-04-01

    To investigate changes of zirconia surface hydrophobicity (contact angle) following the application of a zirconia primer as a function of post-priming storage period and after exposure to harsh conditions and to analyze whether there is a chemical bond formation between a zirconia primer and zirconia ceramics. Zirconia ceramics were treated with a zirconia primer (ZPrime Plus, Bisco), left undisturbed for specific times (reaction time), followed by ultrasonic cleansing in ethanol or acetone bath, and then contact angles were measured (n = 10). The primed zirconia ceramics were also subjected to harsh conditions (strong acid or boiling water) prior to contact angle testing. The chemical change of zirconia surface with and without being primed was analyzed by time-of-flight secondary ion mass spectroscopy (TOF-SIMS). Shear bond strength (Ultradent jig method) on zirconia surface was tested using different zirconia primers. The data were statistically analyzed using one-way ANOVA and Tukey's post-hoc test with 95% confidence level. The contact angle on the primed zirconia surface (from 56 degrees to 72 degrees for different primers) was significantly higher than that of unprimed zirconia (15 degrees) (P reaction time increased within 5 minutes (increased from 58 degree at 10 seconds, to 72 degrees at 5 minutes). Exposure to harsh conditions (i.e. strong acid or boiling water) exhibited no significant change in contact angle values (P > 0.05). The TOF-SIMS detected fragmentations with mass of 549 and 411, indicating that a chemical group of phosphate monomer(P)-O-Zr existed, which indicated a chemical bond was formed between zirconia and ZPrime Plus. All of the zirconia primers tested in the study significantly improved zirconia bond strengths (4 MPa for unprimed zirconia, and 17-23 MPa for primed zirconia, P < 0.05).

  20. The nature of Cu bonding to natural organic matter

    Science.gov (United States)

    Manceau, Alain; Matynia, Anthony

    2010-05-01

    Copper biogeochemistry is largely controlled by its bonding to natural organic matter (NOM) for reasons not well understood. Using XANES and EXAFS spectroscopy, along with supporting thermodynamic equilibrium calculations and structural and steric considerations, we show evidence at pH 4.5 and 5.5 for a five-membered Cu(malate) 2-like ring chelate at 100-300 ppm Cu concentration, and a six-membered Cu(malonate)) 1-2-like ring chelate at higher concentration. A "structure fingerprint" is defined for the 5.0-7.0 Å -1 EXAFS region which is indicative of the ring size and number (i.e., mono- vs. bis-chelate), and the distance and bonding of axial oxygens (O ax) perpendicular to the chelate plane formed by the four equatorial oxygens (O eq) at 1.94 Å. The stronger malate-type chelate is a C 4 dicarboxylate, and the weaker malonate-type chelate a C 3 dicarboxylate. The malate-type chelate owes its superior binding strength to an -OH for -H substitution on the α carbon, thus offering additional binding possibilities. The two new model structures are consistent with the majority of carboxyl groups being clustered and α-OH substitutions common in NOM, as shown by recent infrared and NMR studies. The high affinity of NOM for Cu(II) is explained by the abundance and geometrical fit of the two types of structures to the size of the equatorial plane of Cu(II). The weaker binding abilities of functionalized aromatic rings also is explained, as malate-type and malonate-type structures are present only on aliphatic chains. For example, salicylate is a monocarboxylate which forms an unfavorable six-membered chelate, because the OH substitution is in the β position. Similarly, phthalate is a dicarboxylate forming a highly strained seven-membered chelate. Five-membered Cu(II) chelates can be anchored by a thiol α-SH substituent instead of an alcohol α-OH, as in thio-carboxylic acids. This type of chelate is seldom present in NOM, but forms rapidly when Cu(II) is photoreduced

  1. Dynamic Integration of Emerging Market Bond Yields into the Global Bond Market

    OpenAIRE

    Anmar Pretorius and Alain Kabundi

    2014-01-01

    This paper investigates empirically the integration of bond markets of emerging market economies into the global bond markets from 2003 to 2012. The paper employs factor analysis based on the Arbitrage Pricing Theory to extract global factors from a panel of 38 bond yields of advanced and emerging market economies.The results reveal that bond yields in advanced economies, which constitute the driving forces behind the global bond market, do not dominate in explaining the variation of emerging...

  2. Electrometallurgical treatment of sodium-bonded spent nuclear fuel

    Energy Technology Data Exchange (ETDEWEB)

    Benedict, R.W.; McFarlane, H.F.; Goff, K.M. [Argonne National Lab., Idaho Falls, ID (United States)

    2001-07-01

    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)

  3. (Diethylenetriaminebis(theophyllinatozinc(II dihydrate

    Directory of Open Access Journals (Sweden)

    Attila-Zsolt Kun

    2009-05-01

    Full Text Available In the title compound, [Zn(C7H7N4O22(C4H13N3]·2H2O, the ZnII ion is pentacoordinated by three N atoms of the diethylenetriamine ligand and one N atom of each of the two theophyllinate anions in a distorted trigonal-bipyramidal geometry. The Zn—N distances range from 2.076 (3 to 2.221 (3 Å. The crystal packing is stabilized by O—H...O, O—H...N and N—H...O hydrogen bonds involving the theophylline and diethylenetriamine ligands and uncoordinated water molecules.

  4. On The Nature of the Halogen Bond.

    Science.gov (United States)

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

    2014-09-09

    The wide-ranging applications of the halogen bond (X-bond), notably in self-assembling materials and medicinal chemistry, have placed this weak intermolecular interaction in a center of great deal of attention. There is a need to elucidate the physical nature of the halogen bond for better understanding of its similarity and differences vis-à-vis other weak intermolecular interactions, for example, hydrogen bond, as well as for developing improved force-fields to simulate nano- and biomaterials involving X-bonds. This understanding is the focus of the present study that combines the insights of a bottom-up approach based on ab initio valence bond (VB) theory and the block-localized wave function (BLW) theory that uses monomers to reconstruct the wave function of a complex. To this end and with an aim of unification, we studied the nature of X-bonds in 55 complexes using the combination of VB and BLW theories. Our conclusion is clear-cut; most of the X-bonds are held by charge transfer interactions (i.e., intermolecular hyperconjugation) as envisioned more than 60 years ago by Mulliken. This is consistent with the experimental and computational findings that X-bonds are more directional than H-bonds. Furthermore, the good linear correlation between charge transfer energies and total interaction energies partially accounts for the success of simple force fields in the simulation of large systems involving X-bonds.

  5. Pb II

    African Journals Online (AJOL)

    Windows User

    used was oven-dried till constant weight and were ground to fine powder in a pestle and mortar. RESULTS AND DISCUSSION. Screening for lead sorption. 15 fungal isolates were screened for Pb(II) biosorption potential at initial pH value of 4.5 and temperature 30°C by incubating freshly harvested wet biomass corres-.

  6. Liquidity in Government versus Covered Bond Markets

    DEFF Research Database (Denmark)

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

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

  7. Bonding PMMA microfluidics using commercial microwave ovens

    Science.gov (United States)

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

    2015-08-01

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

  8. Continuing bonds from a discourse analytic perspective

    Directory of Open Access Journals (Sweden)

    Ziółkowska Justyna

    2015-12-01

    Full Text Available The aim of the article is to contribute to the existing literature on continuing bonds with a deceased relative by exploration of discursive dimensions of the bonds through which the survivors construct their relationship with the person who died. The data come from five interviews with family members who survived the suicidal death of their relative. We argue that a focus upon the form and content of the survivors’ stories offers a complicated and heterogeneous picture of ‘bonding actions’. And so, assuming a constructionist view of discourse, we show two kinds of bonds. First, it is a bond related to social expectations of bereaved families. Second, it is a personal bond, part of which is a bond with a reverse direction, established and maintained by the deceased person.

  9. Effects of remineralization procedures on shear bond strengths of brackets bonded to demineralized enamel surfaces with self-etch systems.

    Science.gov (United States)

    Baka, Zeliha Müge; Akin, Mehmet; Ileri, Zehra; Basciftci, Faruk Ayhan

    2016-07-01

    To compare the effects of different remineralization procedures on the surface roughness of teeth, shear bond strengths (SBSs), and Adhesive Remnant Index scores of self-etching primer (SEP) used to bond orthodontic brackets to previously treated demineralized enamel surfaces. A total of 140 extracted human premolar teeth were randomly divided into seven equal groups. Group I was the control group. A demineralization procedure was performed in the other six groups. A remineralization procedure was performed before bonding by using casein phosphopeptide-amorphous calcium phosphate, fluoride, a microabrasion mixture (18% hydrochloric acid-fine pumice), a microabrasion agent, and resin infiltration in groups III to VII. Brackets were bonded using a self-etching primer/adhesive system. The specimens were tested for SBS. The roughness and morphology of the enamel surfaces were analyzed using profilometer and scanning electron microscopy. Data were analyzed with analysis of variance, Tukey, and G-tests at the α  =  .05 level. Significant differences were found in the SBS values among the seven groups (F  =  32.69, P  =  .003). The lowest SBS value was found in group II (2.62 ± 1.46 MPa). No significant differences were found between groups I, III, and VII, between groups III and IV, or between groups V and VI. The differences in the roughness values were statistically significant among the groups (P  =  .002). Remineralization procedures restore the decreased SBS of orthodontic brackets and decrease surface roughness caused by enamel demineralization. SEPs provide clinically acceptable SBS values for bonding orthodontic brackets to previously treated demineralized enamel surfaces.

  10. Born-Oppenheimer Molecular Dynamics Study on Proton Dynamics of Strong Hydrogen Bonds in Aspirin Crystals, with Emphasis on Differences between Two Crystal Forms.

    Science.gov (United States)

    Brela, Mateusz Z; Wójcik, Marek J; Witek, Łukasz J; Boczar, Marek; Wrona, Ewa; Hashim, Rauzah; Ozaki, Yukihiro

    2016-04-28

    In this study, the proton dynamics of hydrogen bonds for two forms of crystalline aspirin was investigated by the Born-Oppenheimer molecular dynamics (BOMD) method. Analysis of the geometrical parameters of hydrogen bonds using BOMD reveals significant differences in hydrogen bonding between the two crystalline forms of aspirin, Form I and Form II. Analysis of the trajectory for Form I shows spontaneous proton transfer in cyclic dimers, which is absent in Form II. Quantization of the O-H stretching modes allows a detailed discussion on the strength of hydrogen-bonding interactions. The focal point of our study is examination of the hydrogen bond characteristics in the crystal structure and clarification of the influence of hydrogen bonding on the presence of the two crystalline forms of aspirin. In the BOMD method, thermal motions were taken into account. Solving the Schrödinger equation for the snapshots of 2D proton potentials, extracted from MD, gives the best agreement with IR spectra. The character of medium-strong hydrogen bonds in Form I of aspirin was compared with that of weaker hydrogen bonds in aspirin Form II. Two proton minima are present in the potential function for the hydrogen bonds in Form I. The band contours, calculated by using one- and two-dimensional O-H quantization, reflect the differences in the hydrogen bond strengths between the two crystalline forms of aspirin, as well as the strong hydrogen bonding in the cyclic dimers of Form I and the medium-strong hydrogen bonding in Form II.

  11. Hydrogen-bonding Interactions between Apigenin and Ethanol/Water: A Theoretical Study

    Science.gov (United States)

    Zheng, Yan-Zhen; Zhou, Yu; Liang, Qin; Chen, Da-Fu; Guo, Rui; Lai, Rong-Cai

    2016-01-01

    In this work, hydrogen-bonding interactions between apigenin and water/ethanol were investigated from a theoretical perspective using quantum chemical calculations. Two conformations of apigenin molecule were considered in this work. The following results were found. (1) For apigenin monomer, the molecular structure is non-planar, and all of the hydrogen and oxygen atoms can be hydrogen-bonding sites. (2) Eight and seven optimized geometries are obtained for apigenin (I)–H2O/CH3CH2OH and apigenin (II)–H2O/CH3CH2OH complexes, respectively. In apigenin, excluding the aromatic hydrogen atoms in the phenyl substituent, all other hydrogen atoms and the oxygen atoms form hydrogen-bonds with H2O and CH3CH2OH. (3) In apigenin–H2O/CH3CH2OH complexes, the electron density and the E(2) in the related localized anti-bonding orbital are increased upon hydrogen-bond formation. These are the cause of the elongation and red-shift of the X−H bond. The sum of the charge change transfers from the hydrogen-bond acceptor to donor. The stronger interaction makes the charge change more intense than in the less stable structures. (4) Most of the hydrogen-bonds in the complexes are electrostatic in nature. However, the C4−O5···H, C9−O4···H and C13−O2···H hydrogen-bonds have some degree of covalent character. Furthermore, the hydroxyl groups of the apigenin molecule are the preferred hydrogen-bonding sites. PMID:27698481

  12. Bond strength of a self-adhesive resin cement to enamel and dentin.

    Science.gov (United States)

    Fernandes, Virgílio Vilas Boas; Rodrigues, José Roberto; da Silva, João Maurício Ferraz; Pagani, Clovis; Souza, Rodrigo Othávio Assunção

    2015-01-01

    The purpose of this study was to evaluate the influence of surface treatments and thermocycling on the microtensile bond strength (μTBS) of self-adhesive resin cement to human enamel and dentin. Eighty human third molars were selected. The crowns of 40 teeth were transversally sectioned, exposing the mid-coronal dentin. The buccal surfaces of the other 40 teeth were grinded to obtain a 5 mm2 flat enamel area. Eighty resin blocks were produced and cemented to the dental surfaces with RelyX Unicem, then grouped according to the surface treatment (n=10): UnicemC with no conditioning, UnicemP with 37% phosphoric acid/15 s, and UnicemPA with 37% phosphoric acid/15 s plus adhesive bonding (Single Bond 2). There were two control groups, one for enamel and the other for dentin: VR with 37% phosphoric acid/15 s plus adhesive bonding (Single Bond 2) plus Variolink II. The enamel-dentin resin cement blocks were sectioned to produce non-trimmed bar specimens, which were divided into two storage conditions: dry, μTBS immediately after cutting; TC (5,000 x; 5°C/55°C). The samples were submitted to μTBS, and data were statistically analyzed by ANOVA and Tukey's test. The results showed statistical differences between UnicemC and the others. UnicemPA and VR showed better bond strength to dentin during the period before and after thermocycling, respectively. For the enamel, UnicemP showed better bond strength for both situations. Only for UnicemPA did the thermocycling significantly decrease the bond strength values. Within the limits of this study, it could be concluded that the bond strength is influenced by the surface treatments, and that thermocycling decreases the bond strength of all groups, but significantly only for UnicemPA.

  13. 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)

  14. Analysis of an unusual hetero-halogen bonded trimer using charge ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 10. Analysis of an unusual hetero-halogen bonded trimer using charge density analysis: A case of concerted type I Br· · · Br and type II Br· · · Cl interactions. MYSORE S PAVAN TAYUR N GURU ROW. Regular Article Volume 128 Issue 10 October 2016 pp ...

  15. 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

  16. Unusual luminescent octanuclear stellate platinacycle self-assembled by Pt-Ag bonds.

    Science.gov (United States)

    Falvello, Larry R; Forniés, Juan; Lalinde, Elena; Menjón, Babil; García-Monforte, M Angeles; Moreno, M Teresa; Tomás, Milagros

    2007-10-07

    An unprecedented macrocyclic luminescent octanuclear cluster cyclo-[{Pt(C6Cl5)2(mu-OH)(mu-Ag)}4] (Pt-Ag) 2 was self-assembled by the formation of Pt(II)-Ag(I) bonds; the optical properties of this complex were also investigated.

  17. A model of hydrogen bond formation in phosphatidylethanolamine bilayers.

    Science.gov (United States)

    Pink, D A; McNeil, S; Quinn, B; Zuckermann, M J

    1998-01-19

    We have modelled hydrogen bond formation in phospholipid bilayers formed, in excess water, from lipids with phosphatidylethanolamine (PE) headgroups. The hydrogen bonds are formed between the NH3+ group and either of the PO2- or the (sn2 chain) C=O groups. We used a model that represented the conformational states accessible to a PE headgroup by 17 states and modelled lipid dipole-dipole interactions using a non-local electrostatics theory to include the effects of hydrogen bonding in the aqueous medium. We used Monte-Carlo simulation to calculate equilibrium thermodynamic properties of bilayers in the fluid (T = 340 K) or gel (T = 300 K) phases of the bilayer. We defined Eh to be the difference in free energy between a hydrogen bond formed between a pair of lipid groups, and the energy of hydrogen bonds formed between water and those two groups, and we required its average value, [Eh], to be approximately -0.3kcal/mol (approximately -0.2 X 10(-13) erg) as reported by T.-B. Shin, R. Leventis, J.R. Silvius, Biochemistry 30 (1991) 7491. We found: (i) Eh = -0.9 X 10(-13) erg gave [Eh] = -0.21 X 10(-13) erg (gel phase) and [Eh] = -0.19 X 10(-13) erg (fluid phase). (ii) The relative number of C=O groups on the sn2 chain calculated to take part in interlipid hydrogen bonding in the fluid phase compared to the gel is 1.06 which compares well with the experimental ratio of approximately 1.25 (R.N.A.H. Lewis, R.N. McElhaney, Biophys. J. 64 (1993) 1081). The ratio of such groups taking part in interlipid hydrogen bonding compared to water hydrogen bonding in each phase was calculated to lie between 0.16 and 0.17. (iii) We calculated the distribution of positions of the headgroup moieties, P, O, CH2(alpha), CH2(beta) and N, and found that, in both phases, the O lay furthest from the hydrocarbon chain layer (average approximately 5.3A) with the PO2 and NH3 groups lying at approximately 5A. This results in the P-N dipole lying nearly parallel to the bilayer plane in both phases

  18. Bonding effectiveness of adhesive luting agents to enamel and dentin.

    Science.gov (United States)

    Hikita, K; Van Meerbeek, B; De Munck, J; Ikeda, T; Van Landuyt, K; Maida, T; Lambrechts, P; Peumans, M

    2007-01-01

    The bonding effectiveness of five adhesive luting agents to enamel and dentin using different application procedures was determined using a micro-tensile bond strength protocol (microTBS). Enamel/dentin surfaces of human third molars were flattened using a high-speed diamond bur. Composite resin blocks (Paradigm, 3M ESPE) were luted using either Linkmax (LM; GC), Nexus 2 (NX; Kerr), Panavia F (PN; Kuraray), RelyX Unicem (UN; 3M ESPE) or Variolink II (VL; Ivoclar-Vivadent), strictly following manufacturers' instructions. For some luting agents, modified application procedures were also tested, resulting in four other experimental groups: Prompt L-Pop+RelyX Unicem (PLP+UN; 3M ESPE), Scotchbond Etchant+RelyX Unicem (SE+UN; 3M ESPE), Optibond Solo Plus Activator+Nexus 2 (ACT+NX; Kerr) and K-Etchant gel+Panavia-F (KE+P; Kuraray). The experimental groups were classified according to the adhesive approach in self-adhesive (UN), etch-and-rinse (ACT+NX, NX, KE+P, SE+UN and VL when bonded to enamel) and self-etch adhesive luting agents (LM, PLP+UN, PN and VL when bonded to dentin). The specimens were stored for 24h in distilled water at 37 degrees C prior to microTBS testing. The Kruskal-Wallis test was used to determine pairwise statistical differences (padhesive separately and an insufficiently light-cured luting agent. Following a correct application procedure, the etch-and-rinse, self-etch and self-adhesive luting agents are equally effective in bonding to enamel and dentin. Several factors negatively influenced bond strength such as bonding RelyX Unicem to enamel without prior phosphoric acid etching; no separate light-curing of a light-polymerizable adhesive prior to cementation, use of a light-polymerizing adhesive converted into a dual-polymerizing adhesive, and use of a dual-cure luting agent with a low auto-polymerizable potential.

  19. 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

  20. The role of disulfide bonds in structure and activity of chlorotoxin.

    Science.gov (United States)

    Ojeda, Paola G; Chan, Lai Y; Poth, Aaron G; Wang, Conan K; Craik, David J

    2014-10-01

    Chlorotoxin is a small scorpion peptide that inhibits glioma cell migration. We investigated the importance of a major component of chlorotoxin's chemical structure - four disulfide bonds - to its tertiary structure and biological function. Five disulfide bond analogs of chlorotoxin were synthesized, with l-α-aminobutyric acid residues replacing each or all of the disulfide bonds. Chemical oxidation and circular dichroism experiments revealed that Cys III-VII and Cys V-VIII were essential for native structure formation. Cys I-IV and Cys II-VI were important for stability of enzymatic proteolysis but not for the inhibition of human umbilical vein endothelial cell migration. The disulfide bonds of chlorotoxin are important for its structure and stability and have a minor role in its activity against cell migration.

  1. Effect of surface treatment of prefabricated posts on bonding of resin cement

    DEFF Research Database (Denmark)

    Sahafi, Alireza; Peutzfeld, Anne; Asmussen, Erik

    2004-01-01

    This in vitro study evaluated the effect of various surface treatments of prefabricated posts of titanium alloy (ParaPost XH), glass fiber (ParaPost Fiber White) and zirconia (Cerapost) on the bonding of two resin cements: ParaPost Cement and Panavia F by a diametral tensile strength (DTS) test...... of resin cement to titanium alloy posts was increased by several surface treatments of the post. However, coating with primers as sole treatment had no effect on bonding. With the DTS method applied, none of the surface treatments had an effect on the bonding to glass fiber posts. The bonding of both resin....... The posts received surface treatments in three categories: 1) roughening by sandblasting and hydrofluoric acid etching; 2) application of primer by coating with Alloy Primer, Metalprimer II and Silane and 3) a combination treatment in the form of roughening (sandblasting or etching) supplemented...

  2. Evaluation of adhesive bonding of lithium disilicate ceramic material with duel cured resin luting agents.

    Science.gov (United States)

    Lambade, Dipti Pravin; Gundawar, Sham M; Radke, Usha M

    2015-02-01

    The purpose of this vitro study was to comparatively evaluate the adhesive bonding of dual cured resin luting agents with lithium disilicate ceramic material. Porcelain laminate veneers were prepared with lithium disilicate ceramic material i.e. IPS Empress II( E-Max Press). These laminates were bonded with RelyX ARC, Panavia F 2.0, Variolink II, Duolink and Nexus NX3.The porcelain laminates were etched with 9.6% hydrofluoric acid (Pulpdent Corporation) for one minute, washed for 15 sec with three way syringe and dried for 15 sec with air syringe. The silane (Ultradent) was applied with the help of applicator tip in a single coat and kept undisturbed for one minute. The prepared surfaces of the premolars were treated with 37% phosphoric acid (Prime dent) for 15 sec, thoroughly rinsed and dried as per manufactures instructions. The shear bond test was carried out on all samples with the Universal testing machine (Instron U.S.A.) The scanning electron microscopic study was performed at the fractured interface of representative samples from each group of luting agents. In this study, the highest value of shear bond strength was obtained for NEXUS NX3 and the lowest for VARIOLINK II. The difference in bond strength can be interpreted as the difference in fracture resistance of luting agents, to which shearing load was applied during the shear bond strength test. It is inferred from this study that the composition of the luting agent determines the adhesive characteristics in addition to surface treatment and bonding surface area.

  3. Shear bond strength of glass-ionomer cements to air-abraded dentin.

    Science.gov (United States)

    de Souza-Zaroni, Wanessa Christine; Nhani, Vanessa Tessari; Ciccone-Nogueira, Juliane Cristina; Chinelatti, Michelle Alexandra; Palma-Dibb, Regina Guenka; Corona, Silmara Aparecida Milori

    2006-08-01

    The aim of this in vitro study was to evaluate the shear bond strength of two conventional glass-ionomer cements to bovine dentin when using the air-abrasion technique for cavity preparation. Forty bovine central incisors were selected, embedded in polyester resin, and ground until the dentin surface was exposed. The teeth were randomly assigned to four groups: I and II--rotating instrument with a carbide bur; III and IV--an air-abrasion system. Groups I and III were restored with Fuji IX and groups II and IV with Ketac Molar. A 3-mm-diameter bonding site was delimited and treated with 10% polyacrylic acid for 10 s in the Fuji IX subgroups and with 25% polyacrylic acid for 10 s in the Ketac Molar subgroups. After surface treatment, a glassionomer cylinder was prepared for each specimen, using a split bisected Teflon matrix. The finished specimens were submitted to the shear bond strength test in a universal testing machine at a crosshead speed of 0.5 mm/min. The data were analyzed using ANOVA and Scheffé statistical tests. The dentin bonding areas were analyzed under a stereoscopic optical magnifier (40X) to assess the type of failure. The mean (SD) shear bond strengths in MPa were: group I--3.49 (+/- 3.77), group II--7.17 (+/- 2.93), group III--7.55 (+/- 2.99), group IV--5.67 (+/- 3.90). Ketac Molar showed higher bond strength values in bur-prepared cavities, while on the air-abraded preparations, Fuji IX showed superior results. It can be concluded that the air-abrasion system used for cavity preparations may influence the bonding performance of conventional glass-ionomer cements to dentin.

  4. 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.

  5. Diaquabis(selenocyanato-κNbis(pyrimidine-κNmanganese(II

    Directory of Open Access Journals (Sweden)

    Mario Wriedt

    2010-08-01

    Full Text Available In the crystal structure of the title compound, [Mn(NCSe2(C4H4N22(H2O2], the manganese(II cation is coordinated by two N-bonded pyrimidine ligands, two N-bonded selenocyanate anions and two O-bonded water molecules in a distorted octahedral coordination mode. The asymmetric unit consists of one manganese(II cation, located on a centre of inversion, as well as one selenocyanate anion, one water molecule and one pyrimidine ligand in general positions. The crystal structure consists of discrete building blocks of composition [Mn(NCSe2(pyrimidine2(H2O2], which are connected into layers parallel to (101 by strong water–pyrimidine O—H...N hydrogen bonds.

  6. The Evaluation of High Temperature Adhesive Bonding Processes for Rocket Engine Combustion Chamber Applications

    Science.gov (United States)

    McCray, Daniel; Smith, Jeffrey; Rice, Brian; Blohowiak, Kay; Anderson, Robert; Shin, E. Eugene; McCorkle, Linda; Sutter, James

    2003-01-01

    NASA Glenn Research Center is currently evaluating the possibility of using high- temperature polymer matrix composites to reinforce the combustion chamber of a rocket engine. One potential design utilizes a honeycomb structure composed of a PMR-II- 50/M40J 4HS composite facesheet and titanium honeycomb core to reinforce a stainless steel shell. In order to properly fabricate this structure, adhesive bond PMR-II-50 composite. Proper prebond surface preparation is critical in order to obtain an acceptable adhesive bond. Improperly treated surfaces will exhibit decreased bond strength and durability, especially in metallic bonds where interface are susceptible to degradation due to heat and moisture. Most treatments for titanium and stainless steel alloys require the use of strong chemicals to etch and clean the surface. This processes are difficult to perform due to limited processing facilities as well as safety and environmental risks and they do not consistently yield optimum bond durability. Boeing Phantom Works previously developed sol-gel surface preparations for titanium alloys using a PETI-5 based polyimide adhesive. In support of part of NASA Glenn Research Center, UDRI and Boeing Phantom Works evaluated variations of this high temperature sol-gel surface preparation, primer type, and primer cure conditions on the adhesion performance of titanium and stainless steel using Cytec FM 680-1 polyimide adhesive. It was also found that a modified cure cycle of the FM 680-1 adhesive, i.e., 4 hrs at 370 F in vacuum + post cure, significantly increased the adhesion strength compared to the manufacturer's suggested cure cycle. In addition, the surface preparation of the PMR-II-50 composite was evaluated in terms of surface cleanness and roughness. This presentation will discuss the results of strength and durability testing conducted on titanium, stainless steel, and PMR-II-50 composite adherends to evaluate possible bonding processes.

  7. Different Strategies to Bond Bis-GMA-based Resin Cement to Zirconia.

    Science.gov (United States)

    Lopes, Guilherme Carpena; Spohr, Ana Maria; De Souza, Grace M

    To evaluate the effect of different bonding strategies on short- and long-term bis-GMA-based resin cement bond strengths to zirconia. One hundred twenty samples of fully-sintered zirconia (Prettau Zirconia) were sandblasted and randomly distributed into 5 groups (n = 24): UA: Scotchbond Universal Adhesive; SZP: Signum Zirconia Bond I + II; ZPP: Z-Prime Plus; EXP: MZ experimental primer; CO: no primer application (control). After performing these surface treatments, translucent tubes (0.8 mm diameter and 1.0 mm height) were placed on the zirconia specimens, and bis-GMA-based cement (Duo-Link) was injected into them and light cured. Specimens were tested for microshear bond strength either 24 h or 6 months (m) after water storage (37°C) and surfaces were characterized by SEM and EDX. Two-way ANOVA and Tukey's post-hoc test (p zirconia surface. In these groups, EDX demonstrated the presence of phosphorus. Group ZPP resulted in a nonhomogeneous layer, exposing the zirconia substrate underneath. EXP application resulted in an undetectable layer. Water storage did not affect resin cement bond strengths to zirconia irrespective of the surface treatment. Bis-GMA-based resin cement bond strengths to zirconia are affected by specific bonding strategies.

  8. Actor bonds after relationship dissolution

    DEFF Research Database (Denmark)

    Skaates, Maria Anne

    2000-01-01

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

  9. An iron-capped metal-organic polyyne: {[Fe](C[triple bond]C)2[W][triple bond]CC[triple bond]CC[triple bond][W](C[triple bond]C)2[Fe]}.

    OpenAIRE

    Semenov Sergey N; Taghipourian Shiva F; Blacque Olivier; Fox Thomas; Venkatesan Koushik; Berke Heinz

    2010-01-01

    The organometallic conjugated complex H(C[triple bond]C)(2)[W][triple bond]CC[triple bond]CC[triple bond][W](C[triple bond]C)(2)H {[W] = W(dppe)(2); dppe = 12 bis(diphenylphosphino)ethane} containing a ditungstenatetradecaheptayne unit was synthesized by utilizing a new and efficient coupling method. The stannylated derivative was converted to the tetranuclear complex which exhibits efficient long range electron transfer.

  10. 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.

  11. 31 CFR 353.31 - Series HH bonds.

    Science.gov (United States)

    2010-07-01

    ... 31 Money and Finance: Treasury 2 2010-07-01 2010-07-01 false Series HH bonds. 353.31 Section 353... BONDS, SERIES EE AND HH Interest § 353.31 Series HH bonds. (a) General. Series HH bonds are current income bonds issued at par (face amount). Interest on a Series HH bond is paid semiannually beginning six...

  12. Revisiting Hydrogen Bond Thermodynamics in Molecular Simulations.

    Science.gov (United States)

    Sapir, Liel; Harries, Daniel

    2017-06-13

    In processes involving aqueous solutions and in almost every biomolecular interaction, hydrogen bonds play important roles. Though weak compared to the covalent bond, hydrogen bonds modify the stability and conformation of numerous small and large molecules and modulate their intermolecular interactions. We propose a simple methodology for extracting hydrogen bond strength from atomistic level simulations. The free energy associated with hydrogen bond formation is conveniently calculated as the reversible work required to reshape a completely random pair probability distribution reference state into the one found in simulations where hydrogen bonds are formed. Requiring only the probability density distribution of donor-acceptor pairs in the first solvation shell of an electronegative atom, the method uniquely defines the free energy, entropy, and enthalpy of the hydrogen bond. The method can be easily extended to molecules other than water and to multiple component mixtures. We demonstrate and apply this methodology to hydrogen bonds that form in molecular dynamics simulations between water molecules in pure water, as well as to bonds formed between different molecules in a binary mixture of a sugar (trehalose) and water. Finally, we comment on how the method should be useful in assessing the role of hydrogen bonds in different molecular mechanisms.

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

    Directory of Open Access Journals (Sweden)

    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.

  14. 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.

  15. 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

  16. Chemical Bonding: The Orthogonal Valence-Bond View

    Directory of Open Access Journals (Sweden)

    Alexander F. Sax

    2015-04-01

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

  17. Two-year clinical evaluation of a posterior resin composite using a fourth- and fifth-generation bonding agent.

    Science.gov (United States)

    Gallo, John R; Burgess, John O; Ripps, Alan H; Walker, Richard S; Winkler, Mark M; Mercante, Donald E; Davidson, Jessica M

    2005-01-01

    This study evaluated the clinical performance of a posterior resin composite used with a fourth- and fifth-generation bonding agent. Sixty-two Class I and II restorations were placed with half the restorations restored with Gluma Solid Bond (a fourth-generation bonding system, or total etch two-step system) and the other half restored with Gluma Comfort Bond and Desensitizer (a fifth-generation bonding system, or total etch one-step system). Solitaire 2 was used as the restorative material for all restorations. The bonding systems and resin composite were used according to the manufacturer's instructions and all procedures were performed with rubber dam isolation. All restorations were evaluated at baseline, six months and one and two years. A modified USPHS scale was used to evaluate the restorations for marginal discoloration, recurrent caries, anatomic form, marginal adaptation and proximal contact. Statistical analysis revealed that at two years no significant differences were found between the two bonding agents. Overall, Solitaire 2 performed well clinically whether Gluma Solid Bond or Gluma Comfort Bond and Desensitizer was used. It was thus concluded that Solitaire 2 functions successfully when used as a posterior restorative material for at least two years.

  18. Invitro Study of the Effect of Different Samples of Water Used for Washing the Etchant on Bracket Bond Strength.

    Science.gov (United States)

    Phaphe, Sandesh; Ganiger, Chanamallappa; Ahammed, Yusuf; Mane, Pratap

    2015-10-01

    Bonding is a very important step in the orthodontic treatment planning. Effective bonding enhances the treatment by reducing the bond failure and thereby reducing the treatment duration and also increases efficiency in orthodontic mechanics. The success of the bonded brackets is negatively affected by contamination with oral fluids such as blood and saliva. The aim of the present study was to evaluate the effect of hardness of water used in removing the etchant on the bracket bond strength. Seventy five extracted premolars were divided in three groups of 25 each. The teeth in all the three groups were etched with 35% phosphoric acid. The etchant in each of the group I, II and III was removed using distilled water (soft), corporation water (moderately hard) and hard water respectively. Stainless steel brackets were attached using light cure bonding agent (transbond XT, 3M UNITEK) and cured for 10sec with a light cure unit. The shear bond strength was evaluated by mechanical testing machine. Statistically significant differences were defined for p bracket bond strength. Shear bond strength of soft water is significantly increased compared to moderately hard and very hard water.

  19. Bonding Durability of Four Adhesive Systems

    Science.gov (United States)

    Seyed Tabai, Elaheh; Mohammadi Basir, Mahshid

    2015-01-01

    Objectives: This study aimed to compare the durability of four adhesive systems by assessing their microtensile bond strength (MTBS) and microleakage during six months of water storage. Materials and Methods: A total of 128 human third molars were used. The adhesives tested were Scotch Bond Multipurpose (SBMP), Single Bond (SB), Clearfil-SE bond (CSEB), and All-Bond SE (ABSE). After sample preparation for MTBS testing, the microspecimens were subjected to microtensile tester after one day and six months of water storage. For microleakage evaluation, facial and lingual class V cavities were prepared and restored with composite. After thermocycling, microleakage was evaluated. Bond strength values were subjected to one-way ANOVA and Tamhane’s test, and the microleakage data were analyzed by the Kruskal-Wallis, Dunn, Mann Whitney and Wilcoxon tests (Pself-etch adhesives at the gingival margin or MTBS of CSEB and SB. PMID:27123015

  20. Halogen Bonding in Nucleic Acid Complexes.

    Science.gov (United States)

    Kolář, Michal H; Tabarrini, Oriana

    2017-11-09

    Halogen bonding (X-bonding) has attracted notable attention among noncovalent interactions. This highly directional attraction between a halogen atom and an electron donor has been exploited in knowledge-based drug design. A great deal of information has been gathered about X-bonds in protein-ligand complexes, as opposed to nucleic acid complexes. Here we provide a thorough analysis of nucleic acid complexes containing either halogenated building blocks or halogenated ligands. We analyzed close contacts between halogens and electron-rich moieties. The phosphate backbone oxygen is clearly the most common halogen acceptor. We identified 21 X-bonds within known structures of nucleic acid complexes. A vast majority of the X-bonds is formed by halogenated nucleobases, such as bromouridine, and feature excellent geometries. Noncovalent ligands have been found to form only interactions with suboptimal interaction geometries. Hence, the first X-bonded nucleic acid binder remains to be discovered.

  1. Synthesis and crystal structure of thiosemicarbazide complexes of nickel(II) and copper(II)

    Science.gov (United States)

    Sadikov, G. G.; Antsyshkina, A. S.; Koksharova, T. V.; Sergienko, V. S.; Kurando, S. V.; Gritsenko, I. S.

    2012-07-01

    Thiosemicarbazide complexes of nickel(II) [Ni( TSC)2](H Sal)2 ( I) and copper(II) [Cu( TSC)2](H Sal)2 ( Ia) ( TSC is thiosemicarbazide and H Sal is a salycilate anion), as well as complexes [Ni( TSC)2](SO4) · 2H2O ( II) and [Ni( TSC)3]Cl2 · H2O ( III), are synthesized and characterized by IR spectroscopy and X-ray diffraction. Monoclinic crystals I and Ia are isostructural; space group P21/ n, Z = 2. Crystals II are monoclinic, space group P21/ m, Z = 2. Crystals III are orthorhombic, space group Pbca, Z = 8. In I and Ia, two planar salycilate anions sandwich a planar centrosymmetric [Ni( TSC)2]2+ cation to form a supermolecule. The cation and anions are additionally bound by hydrogen bonds. Other hydrogen bonds connect supermolecules into planar layers. In structure II, centrosymmetric [Ni( TSC)2]2+ cations are connected by π-stacking interactions into supramolecular ensembles of a specific type. The ensembles, water molecules, and (SO4)2- anions are bound in the crystal via hydrogen bonds. In the [Ni( TSC)3]2+ cation of structure III, ligands coordinate the Ni atom by the bidentate chelate pattern with the formation of five-membered metallocycles. These metallocycles have an envelope conformation unlike those in I and II, which are planar. In III (unlike in analogous complexes), a meridional isomer of the coordination octahedron of the Ni atom is formed. Together with Cl1- and Cl2- anions, cations form supermolecules, which are packed into planar layers with a square-cellular structure. The layers are linked by hydrogen bonds formed by crystallization water molecules that are located between the layers.

  2. Effect of MMA-PMMA resin polymerization initiators on the bond strengths of adhesive primers for noble metal.

    Science.gov (United States)

    Yoshida, K; Atsuta, M

    1999-09-01

    This study was conducted to investigate the effect of MMA-PMMA resin polymerization initiators on the bond strengths of two adhesive metal primers by evaluating the shear bond strengths of resins of silver-palladium-copper-gold (Ag-Pd-Cu-Au) alloy. Three types of MMA-PMMA resins for which the polymerization initiators were TBB, BPO-amine and CQ-amine, and two adhesive primers, Metal PrimerII and V-Primer, were used. A brass ring placed over the nonprimed or primed casting alloy disk surface was filled with each resin. The half specimens were stored in water at 37 degrees C for 24 h. In addition, another half specimens were then immersed alternately in water baths at 4 degrees C and 60 degrees C for 1 min each for 20,000 thermal cycles before shear mode testing at a crosshead speed of 0.5 mm/min. There were no significant differences (p > 0.05) in bond strength between the three types of resins with or without thermal cycling when Metal PrimerII was used. However, when Ag-Pd-Cu-Au alloy was primed with V-Primer, the bond strength of CQ-amine resin was significantly weaker than that of TBB resin. Metal PrimerII was more effective for enhancing the bond strength and the bond strength was not affected by thermal cycling, in contrast to V-Primer. The effectiveness of Metal PrimerII to enhance the bond strength is not influenced by polymerization mode of MMA-PMMA resin, in contrast to V-Primer when the resin is bonded to Ag-Pd-Cu-Au alloy.

  3. Effect of antibacterial/adhesive approaches on bonding durability of fiber posts cemented with self-etch resin cement

    OpenAIRE

    Shafiei, Fereshteh; Memarpour, Mahtab; Vafamand, Narges; Mohammadi, Mahsa

    2017-01-01

    Background Longevity of post-retained restoration is highly depended on bonding stability of fiber post (FP) to root dentin. This study evaluated the effect of different antibacterial/adhesive approaches on bonding durability of FPs luted into root canal with a self-etch cement. Material and Methods Seventy-two human maxillary central incisor roots were divided into six groups after endodontic treatment, based on the antibacterial/adhesive treatments as follows: 1)ED primer II (ED, control); ...

  4. Ni(II), Cu(II) and Zn(II)

    African Journals Online (AJOL)

    Chemical speciation of citric acid complexes of Co(II), Ni(II), Cu(II) and Zn(II) was investigated pH-metrically in 0.0-2.5% anionic, cationic and neutral micellar media. The primary alkalimetric data were pruned with SCPHD program. The existence of different binary species was established from modeling studies using the ...

  5. Ni(II), Cu(II) and Zn(II)

    African Journals Online (AJOL)

    NICO

    2010-06-15

    Jun 15, 2010 ... physico-chemical techniques. A square planar geometry was suggested for Cu(II) and octahedral geometry proposed for Co(II),. Ni(II) and Zn(II). TG curves indicated that the complexes decompose in three to four steps. The presence of coordinated water in metal complexes was confirmed by thermal and ...

  6. How to measure Corporate Bond Liquidity?

    OpenAIRE

    Houweling, Patrick; Mentink, A.A.; Vorst, Ton

    2003-01-01

    textabstractWe consider eight different measures (issued amount, coupon, listed, age, missing prices, price volatility, number of contributors and yield dispersion) to approximate corporate bond liquidity and use a five-variable model to control for maturity, credit and currency differences between bonds. The null hypothesis that liquidity risk is not priced in our data set of euro corporate bonds is rejected for seven out of eight liquidity measures. We find significant liquidity premia, ran...

  7. Extremely strong contiguous hydrogen bonding arrays

    OpenAIRE

    Thomson, Patrick

    2013-01-01

    When multiple hydrogen bonds lie in-plane and parallel to each other in close proximity, they experience additional positive or negative secondary electrostatic interactions. When a pair of molecules are arranged such that every hydrogen bond acceptor is on one molecule and every hydrogen bond donor is on another, the positive secondary electrostatic interactions are maximised, and thus the association constant of the complex is enhanced. This thesis will present the develop...

  8. Explosively Bonded Gun Tube Liner Development

    Science.gov (United States)

    2015-04-01

    some concern was the occasional appearance of iron-Ta intermetallics near the liner-steel interface. This is a brittle phase and subject to...Montgomery JS, de Rosset WS. Examination of intermetallic phases and residual stresses resulting from explosive bonding of refractory metal gun tube...caliber smoothbore gun tube. The metallic bond produced by explosive bonding is extremely strong and presumably would keep the liner in place. In Phase

  9. Strength Optimization of Thermally Bonded Spunbond Nonwovens

    OpenAIRE

    Nataliya Fedorova, Ph.D; Svetlana Verenich, Ph.D.; Behnam Pourdeyhimi, Ph.D.

    2007-01-01

    Recent research on all aspects of thermally point bonded nonwovens has led to considerable improvements in the understanding of material requirements for these nonwovens, the changes that occur during bonding and the resultant deterioration of the mechanical properties of the nonwoven materials. This paper addresses how one may use a bicomponent fiber technology to overcome the shortcomings of the thermal bonding and obtain high strength spunbond fabrics. In particular, we present the utility...

  10. Dentin bonding performance and ability of four MMA-based adhesive resins to prevent demineralization along the hybrid layer.

    Science.gov (United States)

    Nurrohman, Hamid; Nikaido, Toru; Takagaki, Tomohiro; Sadr, Alireza; Waidyasekera, Kanchana; Kitayama, Shuzo; Ikeda, Masaomi; Tagami, Junji

    2012-08-01

    To evaluate the tensile bond durability and ability of four MMA-based adhesive resins to prevent demineralization along the hybrid layer when exposed to a demineralizing solution. A PMMA rod was bonded to human dentin using one of four MMA-based adhesive systems: Super-Bond C&B (SB), SBP-40TX (SBP, experimental), M-Bond (MB), and M-Bond II (MB II). Bonded specimens were sectioned into 0.9 mm x 0.9 mm beams and subjected to microtensile bond strength (µTBS) testing after water storage at 37°C for 24 h or 10,000 thermal cycles. Data were analyzed with two-way ANOVA and Bonferroni's t-test. Fracture mode analysis of the bonding interface was performed using a scanning electron microscope (SEM) and statistically analysed using the chi-square test. To disclose the demineralization inhibition potential through formation of an acid-base resistant zone (ABRZ), the bonded interface was exposed to a demineralizing solution (pH 4.5) for 90 min, and then 5% NaOCl for 20 min. After argon-ion etching, the interfacial ultrastructure was observed using an SEM. µTBS values without thermocycling were not significantly different (p > 0.05) among 4 adhesive resins. After thermocycling, a significant decrease in µTBS was found in MB and MB II (p 0.05). Failure modes were significantly different (p MMA-based adhesive resins. The ABRZ formation was only observed in the self-etching systems.

  11. 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

    2017-10-30

    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-Hδ- ⋅⋅⋅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-Hδ+ ⋅⋅⋅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. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Hydrogen bonds of a novel resin cement contribute to high adhesion strength to human dentin.

    Science.gov (United States)

    Wu, Wei-Che; Wang, Da-Ming; Lin, Yu-Chen; Dai, Chi-An; Cheng, Kuo-Chung; Hu, Mei-Shan; Lee, Bor-Shiunn

    2016-01-01

    The detachment of fiber posts from root canals is primarily caused by the loss of adhesion between dentin and cement; therefore, the purpose of this study was to formulate a novel resin cement that improves the bond strength of fiber posts to the dentin-cement interface. Three concentrations (30, 35, and 40wt.%) of bis[2-(methacryloyloxy)-ethyl] phosphate (2MP) were prepared as dentin bonding agent components. Isobornyl acrylate (IBOA) and ethylhexylacrylate (EHA) were used as key components to fabricate the resin cement (named IE cement). The adhesive strengths of IE cement to coronal and root canal dentin were tested after placement of specimens in a water bath at 100% humidity and 37°C for either 24h or 5 months. The microtensile bond test, the push-out bond test, and the fracture toughness test were performed. Four commercially available resin cements (Nexus(®) third generation (NX3), Variolink II, RelyX Unicem, and Panavia F 2.0) were used for comparisons. X-ray photoelectron spectroscopy (XPS) was used to analyze the interaction of collagen extracted from human dentin and 2MP as well as the fracture surfaces of the specimens submitted to the microtensile bond test. The 35% concentration of 2MP, in combination with IBOA and EHA, was the most effective for improving the IE cement's bond strength to dentin. The XPS results revealed that the phosphate groups of 2MP formed hydrogen bonds with the collagen and that such bonds prominently decreased in number in the specimens that were stored for 5 months. The combination of 2MP, IBOA, and EHA can effectively increase the adhesive strength of IE cement to dentin via hydrogen bond formation. Copyright © 2015 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

  13. Utilising Sodium-Mediated Ferration for Regioselective Functionalisation of Fluoroarenes via C-H and C-F Bond Activations.

    Science.gov (United States)

    Hevia, Eva; Maddock, Lewis C H; Nixon, Tracy; Kennedy, Alan R; Probert, Michael R; Clegg, William

    2017-10-25

    While Fe(II) complexes have shown little promise in deprotonative metallation chemistry, pairing iron bis(amide) Fe(HMDS)2 with Na(HMDS) to form new sodium ferrate base [(dioxane)0.5·NaFe(HMDS)3] (1) enables regioselective mono and di-ferration (via direct Fe-H exchange) of a wide range of fluoroaromatic substrates under mild reaction conditions. Trapping of several ferrated intermediates has provided key insight into how synchronised Na/Fe cooperation operates in these transformations. Furthermore using excess 1 at 80oC switches on a remarkable cascade process inducing the collective 2-fold C-H/3-fold C-F bond activation, where each C-H bond is transformed to C-Fe bonds whereas each C-F bond is transformed into a C-N bond. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Fusion bonding of silicon nitride surfaces

    DEFF Research Database (Denmark)

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

    2011-01-01

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

  15. Assembly and properties of heterobimetallic Co(II/III)/Ca(II) complexes with aquo and hydroxo ligands.

    Science.gov (United States)

    Lacy, David C; Park, Young Jun; Ziller, Joseph W; Yano, Junko; Borovik, A S

    2012-10-24

    The use of water as a reagent in redox-driven reactions is advantageous because it is abundant and environmentally compatible. The conversion of water to dioxygen in photosynthesis illustrates one example, in which a redox-inactive Ca(II) ion and four manganese ions are required for function. In this report we describe the stepwise formation of two new heterobimetallic complexes containing Co(II/III) and Ca(II) ions and either hydroxo or aquo ligands. The preparation of a four-coordinate Co(II) synthon was achieved with the tripodal ligand, N,N',N"-[2,2',2"-nitrilotris(ethane-2,1-diyl)]tris(2,4,6-trimethylbenzenesulfonamido, [MST](3-). Water binds to [Co(II)MST](-) to form the five-coordinate [Co(II)MST(OH(2))](-) complex that was used to prepare the Co(II)/Ca(II) complex [Co(II)MST(μ-OH(2))Ca(II)⊂15-crown-5(OH(2))](+) ([Co(II)(μ-OH(2))Ca(II)OH(2)](+)). [Co(II)(μ-OH(2))CaOH(2)](+) contained two aquo ligands, one bonded to the Ca(II) ion and one bridging between the two metal ions, and thus represents an unusual example of a heterobimetallic complex containing two aquo ligands spanning different metal ions. Both aquo ligands formed intramolecular hydrogen bonds with the [MST](3-) ligand. [Co(II)MST(OH(2))](-) was oxidized to form [Co(III)MST(OH(2))] that was further converted to [Co(III)MST(μ-OH)Ca(II)⊂15-crown-5](+) ([Co(III)(μ-OH)Ca(II)](+)) in the presence of base and Ca(II)OTf(2)/15-crown-5. [Co(III)(μ-OH)Ca(II)](+) was also synthesized from the oxidation of [Co(II)MST](-) with iodosylbenzene (PhIO) in the presence of Ca(II)OTf(2)/15-crown-5. Allowing [Co(III)(μ-OH)Ca(II)](+) to react with diphenylhydrazine afforded [Co(II)(μ-OH(2))Ca(II)OH(2)](+) and azobenzene. Additionally, the characterization of [Co(III)(μ-OH)Ca(II)](+) provides another formulation for the previously reported Co(IV)-oxo complex, [(TMG(3)tren)Co(IV)(μ-O)Sc(III)(OTf)(3)](2+) to one that instead could contain a Co(III)-OH unit.

  16. Evaluation of shear bond strength of composite resin to nonprecious metal alloys with different surface treatments

    Directory of Open Access Journals (Sweden)

    Yassini E.

    2007-07-01

    Full Text Available Background and Aim: Replacing fractured ceramometal restorations may be the best treatment option, but it is costly. Many different bonding systems are currently available to repair the fractured ceramometal restorations. This study compared the shear bond strength of composite to a base metal alloy using 4 bonding systems.Materials and Methods: In this experimental in vitro study, fifty discs, casted in a Ni-Cr-Be base metal alloy (Silvercast, Fulldent,were ground with 120, 400 and 600 grit sandpaper and divided equally into 5 groups receiving 5 treatments for veneering. Conventional feldspathic porcelain (Ceramco2, Dentsply Ceramco was applied on control group (PFM or group1 and the remaining metal discs were air- abraded for 15 seconds with 50 mm aluminum oxide at 45 psi and washed for 5 seconds under tap water.Then the specimens were dried by compressed air and the  groups were treated with one of the bonding systems as follows: All-Bond 2 (AB, Ceramic Primer (CP, Metal Primer II (MP and Panavia F2 (PF. An opaque composite (Foundation opaque followed by a hybrid composite (Gradia Direct was placed on the treated metal surface and light cured separately. Specimens were stored in distilled water at 370C and thermocycled prior to shear strength testing. Fractured specimens were evaluated under a stereomicroscope. Statistical analysis was performed with one way ANOVA and Tukey HSD tests. P<0.05 was considered as the level of significance.Results: Mean shear bond strengths of the groups in MPa were as follows: PFM group 38.6±2, All-Bond 2 17.06±2.85, Ceramic Primer 14.72±1.2, Metal Primer II 19.04±2.2 and Panavia F2 21.37±2.1. PFM group exhibited the highest mean shear bond strength and Ceramic Primer showed the lowest. Tukey's HSD test revealed the mean bond strength of the PFM group to be significantly higher than the other groups (P<0.001. The data for the PF group was significantly higher than AB and CP groups (P<0.05 and the shear

  17. Characterization and biological studies on Co(II), Ni(II) and Cu(II) complexes of carbohydrazones ending by pyridyl ring

    Science.gov (United States)

    Abu El-Reash, G. M.; El-Gammal, O. A.; Ghazy, S. E.; Radwan, A. H.

    2013-03-01

    The chelating behavior of ligands based on carbohydrazone core modified with pyridine end towards Co(II), Ni(II) and Cu(II) ions have been examined. The ligands derived from the condensation of carbohydrazide with 2-acetylpyridine (H2APC) and 4-acetylpyridine (H2APEC). The 1H NMR, IR data and the binding energy calculations of H2APC revealed the presence of two stereoisomers syn and anti in the solid state and in the solution. The 1H NMR, IR data and the binding energy calculations confirmed the presence of H2APEC in one keto form only in the solid state and in the solution. The spectroscopic data confirmed that H2APC behaves as a monobasic pentadentate in Co(II) and Cu(II) complexes and as mononegative tetradentate in Ni(II) complex. On the other hand, H2APEC acts as a mononegative tridentate in Co(II) complex, neutral tridentate in Ni(II) complex and neutral bidentate in Cu(II) complex. The electronic spectra and the magnetic measurements of complexes as well as the ESR of the copper complexes suggested the octahedral geometry. The bond length and bond angles were evaluated by DFT method using material studio program. The thermal behavior and the kinetic parameters of degradation were determined using Coats-Redfern and Horowitz-Metzger methods. The antioxidant (DDPH and ABTS methods), anti-hemolytic and in vitro Ehrlich ascites of the compounds have been screened.

  18. Bond strength of resin cements to Co-Cr and Ni-Cr metal alloys using adhesive primers.

    Science.gov (United States)

    Di Francescantonio, Marina; de Oliveira, Marcelo Tavares; Garcia, Rubens Nazareno; Romanini, José Carlos; da Silva, Nelson Renato França Alves; Giannini, Marcelo

    2010-02-01

    The aim of this study was to evaluate the effectiveness of adhesive primers (APs) applied to Co-Cr and Ni-Cr metal alloys on the bond strength of resin cements to alloys. Eight cementing systems were evaluated, consisting of four resin cements (Bistite II DC, LinkMax, Panavia F 2.0, RelyX Unicem) with or without their respective APs (Metaltite, Metal Primer II, Alloy Primer, Ceramic Primer). The two types of dental alloys (Co-Cr, Ni-Cr) were cast in plate specimens (10 x 5 x 1 mm(3)) from resin patterns. After casting, the plates were sandblasted with aluminum oxide (100 microm) and randomly divided into eight groups (n = 6). Each surface to be bonded was treated with one of eight cementing systems. Three resin cement cylinders (0.5 mm high, 0.75 mm diameter) were built on each bonded metal alloy surface, using a Tygon tubing mold. After water storage for 24 hours, specimens were subjected to micro-shear testing. Data were statistically analyzed by two-way ANOVA and Tukey's studentized range test. The application of Metal Primer II resulted in a significantly higher bond strength for LinkMax resin cement when applied in both metal alloys. In general, the cementing systems had higher bond strengths in Co-Cr alloy than in Ni-Cr. The use of AP between alloy metal surfaces and resin cements did not increase the bond strength for most cementing systems evaluated.

  19. Strength and thickness of the layer of materials used for ceramic veneers bonding.

    Science.gov (United States)

    Mazurek, Karolina; Mierzwińska-Nastalska, Elżbieta; Molak, Rafał; Kożuchowski, Mariusz; Pakieła, Zbigniew

    2012-01-01

    The use of adhesive bonding systems and composites in prosthetic dentistry brought improved and more aesthetic prosthetic restorations. The adhesive bonding of porcelain veneers is based on the micromechanical and chemical bond between tooth surface, cement layer and ceramic material. The aim of the study was to measure the thickness of the material layer formed during cementing of a ceramic restoration, and - in the second part of the study - to test tension of these cements. The materials investigated comprised dual-curing materials: Variolink II, KoNroot Cem, KoNroot Cem Viscous and Panavia F 2.0, as well as a light-curing composite: Variolink Veneer. The thickness was measured with the use of ZIP Lite 250 optical gauging apparatus. SEM microscope - Hitachi Tabletop Microscope TM-100 - was used to analyse the characteristics of an adhesive bond and filler particle size of particular materials. Tension tests of the cements under study were carried out on the MTS Q Test 10 static electrodynamic apparatus. The tests showed that KoNroot Cem exhibited the best mechanical properties of bonding to enamel and dentin among the materials tested. Variolink II base light-curing cement formed the thinnest layer. All the materials tested formed the layer not exceeding 1/3 of ceramic restoration thickness.

  20. Bonded aluminum for auto bodies

    Energy Technology Data Exchange (ETDEWEB)

    Wheeler, M.J.; Seeds, A.; Sheasby, P.G.; Wheatly, J.E.; Campbell, I.G.; Kewley, D.; Selwood, P.G.; Law, F.J.

    1987-07-01

    When ferrous materials were replaced by aluminum alloys on already-designed vehicles, part weight halved, and the price doubled for bolted-on parts. However, when aluminum is an integral part of an initial design, its lower mass can help to decrease that of other parts used to support it. Decreased vehicle weight can improve fuel economy, so residual cost premiums can be recovered over a vehicle lifetime, the time required decreasing with increasing fuel costs. Several firms in England and the U.S. have been investigating design and manufacturing systems for building automotive structural frames and unibody structures from adhesively bonded sheet aluminum. This article touches some of the important points brought forth in four presentations made during SAE's Annual Congress earlier this year.

  1. Coherent Control of Bond Making

    CERN Document Server

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

    2014-01-01

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

  2. Financial Assets [share, bonds] & Ancylia

    Science.gov (United States)

    Maksoed, Wh-

    2016-11-01

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

  3. [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.

  4. A 15-month evaluation of bond failures of orthodontic brackets bonded with direct versus indirect bonding technique: a clinical trial.

    Science.gov (United States)

    Menini, Anna; Cozzani, Mauro; Sfondrini, Maria Francesca; Scribante, Andrea; Cozzani, Paolo; Gandini, Paola

    2014-12-30

    The purpose of this clinical longitudinal study was to investigate the effectiveness of indirect bonding technique evaluating the number of bond failures which occurred during treatment. Fifty-two patients were selected and divided into two groups: group A (33 patients) bonded with the direct technique and group B (19 patients) bonded with the indirect technique. The number and date of bracket failure were recorded for over 15 months. Moreover, also the effect of crowding level on bracket failures was calculated. Statistical analysis was performed by means of t-test, Kaplan-Meier survival estimates and chi-squared test. No statistically significant differences were found in the total bond failure rate between direct and indirect techniques, also when comparing the upper and lower arches. The only significant difference was found comparing the posterior segment of the lower arches, in which a higher percentage of detachments were recorded in group B, bonded with the indirect technique. Moreover, no significant differences between direct and indirect bonding were found when evaluating crowding level. Orthodontic practitioners can safely use the indirect bonding technique, even in patients with severe crowding, because it does not influence the adhesive quality and the bracket survival rate.

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

    Science.gov (United States)

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

    2017-01-01

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

  6. Bond-strength studies for 1-mil-diameter gold wires bonded to hybrid microcircuit substrates

    Energy Technology Data Exchange (ETDEWEB)

    Kan, Y.R.; Prantil, V.C.

    1981-12-01

    Detailed studies of the failure probability for gold wires bonded to multiplexer substrates under severe acceleration in the W79 artillery shell environments were made. The studies included: the calculated resultant pull forces exerted on the bond joints due to the W79 acceleration environments; the suitability of the loop-hook pull tests and the use of the normal Gaussian distribution theory for statistical description of bond strengths; and the probability of failure for gold wires bonded to multiplexer substrates under artillery shell accelerations using fixed angle pull tests and a Weilbull distribution theory for the statistical description. Preliminary statistical analyses of the bond strength data obtained from the conventional loop-hook pull tests for a multiplexer substrate HMC, have shown that the ball bond is strong enough to withstand the 0.17 gram design limit load due to the W79 gun barrel environments with a very low probability of failure. For the wedge bond, however, the results of a statistical analysis for the bond strength agree with experience which shows that the wedge bonds are generally much weaker than ball bonds in multiplexer substrates, and the probability of failure may be high enough to cause a problem. The degradation of the wedge bond strength due to post-assembly testing is significant as indicated by the large increase in probability of failure for the post-assembly-tested wedge bonds. To illustrate this, consider a worst-case example which assumes all wires bonded to the hybrid microcircuit substrates have the same geometry and loading conditions. Assuming the W79 JTA has approximately 2760 of these bonded wires, the probabilities of failure are 0.0179% for virgin wedge bonds and 2.1% for post-assembly-tested wedge bonds.

  7. Cobalt (II, nickel (II, copper (II and zinc (II complexes of 1-(phenyl(phenylamino methylpyrrolidine-2,5-dione and 2-((phenylaminomethyl isoindoline-1,3-dione and their biological activity

    Directory of Open Access Journals (Sweden)

    D. Tamil Vendan

    2010-12-01

    Full Text Available The new Mannich bases 1-(phenyl(phenylaminomethylpyrrolidine-2,5-dione (SBA was synthesized from the condensation of succinimide, benzaldehyde and aniline. 2-((phenylaminomethylisoindoline-1,3-dione (PFA was derived from pthalimide, formaldehyde and aniline. The general formula of the Co (II, Ni (II, Cu (II and Zn (II chloro complexes, ML2X2 are reported. The ligands and the complexes have been characterized by various physical-chemical techniques such as elemental analysis, molar conductance, magnetic susceptibility measurements, infrared and electronic spectra. The spectral analysis to ascertain mode of bonding and overall geometry of the complexes revealed octahedral geometries.

  8. Halogen Bonds in Novel Polyhalogen Monoanions.

    Science.gov (United States)

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

    2017-06-27

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

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

    Directory of Open Access Journals (Sweden)

    Fahimeh Farzanegan

    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

  10. Long-range behavior of noncovalent bonds. Neutral and charged H-bonds, pnicogen, chalcogen, and halogen bonds

    Science.gov (United States)

    Nepal, Binod; Scheiner, Steve

    2015-07-01

    Ab initio calculations show the drop in interaction energy with bond stretch ΔR can be fit to a common power n, in the functional form ΔR-n. This exponent is smaller for charged H-bonds, as compared to neutral systems, where n varies in the order pnicogen bond. The decay is slowest for the electrostatic term, followed by induction and then by dispersion. The halogen bond has the greatest sensitivity to bond stretching in terms of all three components. The values of the exponent n are smaller for electrostatic energy than would be expected if it arose purely as a result of classical multipole interactions, such as dipole-dipole for the neutral systems. The exponents are larger when the fitting is done with respect to intermolecular distance R, rather than to its stretch relative to equilibrium length, although still not precisely matching what might be expected on classical grounds.

  11. Halogen light versus LED for bracket bonding: shear bond strength

    Directory of Open Access Journals (Sweden)

    Paulo Eduardo Guedes Carvalho

    2013-02-01

    Full Text Available INTRODUCTION: LED light-curing devices seek to provide a cold light activator which allows protocols of material polymerization with shorter duration. OBJECTIVE: The present study aimed to evaluate the shear bond strength of bracket bonding using three types of light-curing devices: One with halogen light (Optilight Plus - Gnatus and two with LEDs (Optilight CL - Gnatus and Elipar Freelight - 3M/ESPE. RESULTS: Comparing the results by analysis of variance, the Gnatus LED device showed an inferior statistical behavior in relation to other light sources, when activated by a short time. But, when it was used for 40 seconds, the polymerization results were consistent with the other evaluated sources. The device with the best average performance was the halogen light, followed by the 3M/ESPE LED. CONCLUSION: It was concluded that the LEDs may be indicated in orthodontic practice, as long as a protocol is used for the application of light with the activation time of 40 seconds.INTRODUÇÃO: os aparelhos de fotopolimerização por LED buscam proporcionar uma luz ativadora fria, que possibilite protocolos de polimerização do material com menor tempo de duração. OBJETIVO: avaliar a resistência à tração da colagem de braquetes, utilizando três tipos de aparelhos fotoativadores: um de luz halógena (Optilight Plus - Gnatus e outros dois de LED (Optilight CL - Gnatus; e Elipar Freelight - 3M/Espe. RESULTADOS: comparando os resultados por meio da análise de variância, o aparelho de LED Gnatus apresentou comportamento estatístico inferior em relação às outras fontes de luz, quando ativado por tempo reduzido. Já quando foi utilizado o tempo de 40 segundos, os resultados de polimerização foram compatíveis com as demais fontes avaliadas. O aparelho que apresentou melhor desempenho médio foi o de luz halógena, seguido pelo LED 3M/Espe. CONCLUSÃO: concluiu-se que os LEDs podem ser indicados na prática ortodôntica, uma vez que seja utilizado

  12. Morphological study of fiber-reinforced post-bonding system-root dentin interface by evaluation of two bonding systems.

    Science.gov (United States)

    Esclassan Noirrit, Emmanuelle; Grégoire, Geneviève; Cournot, Maxime

    2008-03-01

    Morphological study of fiber post/bonding system/root dentin interface by evaluation of two bonding systems. The aim of the study was to analyze the interfaces, and thus the seal, between root dentin and bonded fiber-reinforced posts. The interfaces were obtained by applying two enamel-dentin adhesive systems, a one-bottle system used after application of phosphoric acid and a self-etch system, both used with an adhesive cement. The interface was evaluated by SEM observation of the continuity of the hybrid layer and the morphology of the resin tags, in terms of length, density and presence of side branches, at the interface between the fiber-reinforced post, the bonding system and the root dentin. Twenty-six anterior single-rooted teeth extracted for periodontal reasons were treated endodontically and then randomly separated into two groups of 13 teeth each: group 1: Excite DSC (Ivoclar Vivadent, Liechtenstein); group 2: AdheSE DC (Ivoclar Vivadent, Schaan, Liechtenstein). After preparation of the root canal and application of the adhesive, each specimen received a Postec translucent FRC post (Ivoclar Vivadent, Schaan, Liechtenstein) that was cemented in with Variolink II dual-curing luting composite (Ivoclar Vivadent, Schaan, Liechtenstein). The specimens were then prepared for SEM observation of the continuity of the hybrid layer and scoring of the morphology of the resin tags in each third of the root (at 1, 4.5 and 8mm from the coronal surface). There was no significant difference (at p<0.05) between the two groups in terms of continuity of the hybrid layer or morphology of the resin tags. The hybrid layer was present, unbroken and uniform in both the group where adhesive was used with a phosphoric acid total etch and the self-etch system group. Whatever the bonding system, the resin tags had side branches, and greater length and density in the cervical third than in the middle or apical thirds. Bubbles were found in the cement layer in most of the specimens

  13. Bonding of contemporary glass ionomer cements to different tooth substrates; microshear bond strength and scanning electron microscope study

    Science.gov (United States)

    El Wakeel, Aliaa Mohamed; Elkassas, Dina Wafik; Yousry, Mai Mahmoud

    2015-01-01

    Objective: This study was conducted to evaluate the microshear bond strength (μSBS) and ultramorphological characterization of glass ionomer (GI) cements; conventional GI cement (Fuji IX, CGI), resin modified GI (Fuji II LC, RMGI) and nano-ionomer (Ketac N100, NI) to enamel, dentin and cementum substrates. Materials and Methods: Forty-five lower molars were sectioned above the cemento-enamel junction. The occlusal surfaces were ground flat to obtain enamel and dentin substrates, meanwhile the cervical one-third of the root portion were utilized to evaluate the bonding efficacy to cementum substrate. Each substrate received microcylinders from the three tested materials; which were applied according to manufacturer instructions. μSBS was assessed using a universal testing machine. The data were analyzed using two-way analysis of variance (ANOVA) and Tukey's post-hoc test. Modes of failure were examined using stereomicroscope at ×25 magnification. Interfacial analysis of the bonded specimens was carried out using environmental field emission scanning electron microscope. Results: Two-way ANOVA revealed that materials, substrates and their interaction had a statistically significant effect on the mean μSBS values at P values; ˂0.0001, 0.0108 and 0.0037 respectively. RMGI showed statistically significant the highest μSBS values to all examined tooth substrates. CGI and RMGI show substrate independent bonding efficiency, meanwhile; NI showed higher μSBS values to dentin and cementum compared to enamel. Conclusion: Despite technological development of GI materials, mainly the nano-particles use, better results have not been achieved for both investigations, when compared to RMGI, independent of tooth substrate. PMID:26038646

  14. 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.

  15. Hydrogen bonding in two ionic complexes built from octahedral rhenium(III) chalcocyanohydroxo cluster anions and tris(ethylenediamine)nickel(II) cations, [Ni(en)3]2[Re6S8(CN)4(OH)2]·5.5H2O and [Ni(en)3]2[Re6Se8(CN)4(OH)2]·10H2O

    Science.gov (United States)

    Smolentsev, Anton I.; Ermolaev, Andrey V.; Mironov, Yuri V.

    2012-04-01

    Two novel octahedral rhenium(III) chalcocyanohydroxo cluster complexes [Ni(en)3]2[Re6S8(CN)4(OH)2]·5.5H2O (1) and [Ni(en)3]2[Re6Se8(CN)4(OH)2]·10H2O (2) have been prepared by reaction of cluster complexes Cs1.68K2.32[Re6S8(CN)4(OH)2]·2H2O and Cs2.75K1.25[Re6Se8(CN)4(OH)2]·H2O with NiCl2 and en (en = ethylenediamine) in aqueous ammonia solutions. Both compounds were characterized by IR-spectra, elemental analysis, EDS, DTA and single-crystal X-ray analysis. Compound 1 crystallizes in the monoclinic space group C2/c, while compound 2 refers to the triclinic space group P-1. The structures of both compounds consist of discrete ions [Ni(en)3]2+, [Re6Q8(CN)4(OH)2]4- and water molecules of crystallization that are bonded by a network of hydrogen bonds. In the structure of 1 the [Re6S8(CN)4(OH)2]4- anions are bound to each other via Osbnd H⋯Nsbnd C hydrogen interactions (O⋯N distance is 2.950(10) Å), thus forming a linear chains running along the c axis.

  16. 77 FR 32128 - Cancellation of Bond Subject to Enhanced Bonding Requirements Upon CBP's Acceptance of Qualified...

    Science.gov (United States)

    2012-05-31

    ... Administration, Revenue Division, ATTN: Bond Team Intech 1, 6650 Telecom Drive, Indianapolis, IN 46278 or via... to take advantage of this policy must ensure that CBP's Bond Team Intech 1, within the Office of... Administration, Revenue Division, ATTN: Bond Team Intech 1, 6650 Telecom Drive, Indianapolis, IN 46278 or via...

  17. Valence-Bond Concepts in Coordination Chemistry and the Nature of Metal-Metal Bonds.

    Science.gov (United States)

    Pauling, Linus; Herman, Zelek S.

    1984-01-01

    Discusses the valence-bond method, applying it to some coordination compounds of metals, especially those involving metal-metal bonds. Suggests that transition metals can form as many as nine covalent bonds, permitting valence-theory to be extended to transition metal compounds in a more effective way than has been possible before. (JN)

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

    Directory of Open Access Journals (Sweden)

    Jlali H

    1999-12-01

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

  19. TD-DFT study on electron transfer mobility and intramolecular hydrogen bond of substituted indigo derivatives

    Science.gov (United States)

    Ma, Chi; Li, Hui; Yang, Yonggang; Li, Donglin; Liu, Yufang

    2015-10-01

    The density functional theory (DFT) and time-dependent density functional theory (TDDFT) method were carried out to investigate the ground and excited states of indigo and its derivative molecules. The results demonstrate that the intramolecular hydrogen bond I is weakened and the intramolecular hydrogen bond II is strengthened upon photo-excitation to the S1 state. In the absorption spectra, the substitution at R4R4, of indigo causes a significant redshift. In addition, the halogen substitution obviously increases the electron transfer mobility of indigo. It is proved that the halogen substitution may be a new method to design high performance organic semiconductors.

  20. 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...... attraction between H overlayers, we find that the attraction is mainly due to long-range van der Waals interactions between the Si substrates, while the equilibrium separation is determined by short-range repulsion between occupied Si-H orbitals. Estimated bonding energies and Si-H frequency shifts...

  1. Aliphatic C-C Bond Cleavage in α-Hydroxy Ketones by a Dioxygen-Derived Nucleophilic Iron-Oxygen Oxidant.

    Science.gov (United States)

    Bhattacharya, Shrabanti; Rahaman, Rubina; Chatterjee, Sayanti; Paine, Tapan K

    2017-03-17

    A nucleophilic iron-oxygen oxidant, formed in situ in the reaction between an iron(II)-benzilate complex and O2 , oxidatively cleaves the aliphatic C-C bonds of α-hydroxy ketones. In the cleavage reaction, α-hydroxy ketones without any α-C-H bond afford a 1:1 mixture of carboxylic acid and ketone. Isotope labeling studies established that one of the oxygen atoms from dioxygen is incorporated into the carboxylic acid product. Furthermore, the iron(II) complex cleaves an aliphatic C-C bond of 17-α-hydroxyprogesterone affording androstenedione and acetic acid. The O2 -dependent aliphatic C-C bond cleavage of α-hydroxy ketones containing no α-C-H bond bears similarity to the lyase activity of the heme enzyme, cytochrome P450 17A1 (CYP17A1). © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Effect of temporary cements on the bond strength of ceramic luted to dentin.

    Science.gov (United States)

    Abo-Hamar, Sahar E; Federlin, Marianne; Hiller, Karl-Anton; Friedl, Karl-Heinz; Schmalz, Gottfried

    2005-09-01

    The purpose of this study was to evaluate the effect of either eugenol-containing or eugenol-free temporary cement removal by excavator or sandblasting on the shear bond strength of ceramic luted to dentin. A self-etching primer system, Panavia F 2.0, Kuraray Medical (PF2), and a total-etch bonding system, Excite/Variolink II, Vivadent (EXV), were used. One hundred and forty human molars, ground to expose dentin surfaces, were divided into 14 groups (seven groups for each adhesive system). For each adhesive system, either a eugenol-containing (Temp bond) or a eugenol-free (Temp bond NE) temporary cement was applied to the dentin surface for 7 days, then removed by an excavator or sandblasting (four groups). Three control groups were studied where fresh dentin was either scratched by excavator or sandblasted, or underwent no surface treatment. After application of the adhesives, ceramic cones (Cerafil inserts) were adhesively luted to standardized dentin areas. After 24 h storage in distilled water, the shear bond strengths were determined at a cross-head speed of 0.75 mm/min. For each adhesive system, neither the method of temporary cement removal nor the type of temporary cement affected the bond strength significantly (Pcements, either containing eugenol or not, does not alter the retentive strength of ceramic restorations luted to dentin using the tested adhesive systems, whether the temporary cements are removed by excavator or sandblasting.

  3. Shear bond strength of veneering ceramic to coping materials with different pre-surface treatments.

    Science.gov (United States)

    Tarib, Natasya Ahmad; Anuar, Norsamihah; Ahmad, Marlynda

    2016-10-01

    Pre-surface treatments of coping materials have been recommended to enhance the bonding to the veneering ceramic. Little is known on the effect on shear bond strength, particularly with new coping material. The aim of this study was to investigate the shear bond strength of veneering ceramic to three coping materials: i) metal alloy (MA), ii) zirconia oxide (ZO), and iii) lithium disilicate (LD) after various pre-surface treatments. Thirty-two (n = 32) discs were prepared for each coping material. Four pre-surface treatments were prepared for each sub-group (n = 8); a) no treatment or control (C), b) sandblast (SB), c) acid etch (AE), and d) sandblast and acid etch (SBAE). Veneering ceramics were applied to all discs. Shear bond strength was measured with a universal testing machine. Data were analyzed with two-way ANOVA and Tukey's multiple comparisons tests. Mean shear bond strengths were obtained for MA (19.00 ± 6.39 MPa), ZO (24.45 ± 5.14 MPa) and LD (13.62 ± 5.12 MPa). There were statistically significant differences in types of coping material and various pre-surface treatments ( P veneering ceramic to zirconia oxide was higher than metal alloy and lithium disilicate. The highest shear bond strengths were obtained in sandblast and acid etch treatment for zirconia oxide and lithium disilicate groups, and in acid etch treatment for metal alloy group.

  4. Hydrogen bond dynamics in bulk alcohols.

    Science.gov (United States)

    Shinokita, Keisuke; Cunha, Ana V; Jansen, Thomas L C; Pshenichnikov, Maxim S

    2015-06-07

    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamics-quantum mechanical simulation have established many intriguing features of hydrogen bond dynamics in one of the fundamental solvents in nature, water. The next class of a hydrogen-bonded liquid--alcohols--has attracted much less attention. This is surprising given such important differences between water and alcohols as the imbalance between the number of hydrogen bonds, each molecule can accept (two) and donate (one) and the very presence of the hydrophobic group in alcohols. Here, we use polarization-resolved pump-probe and 2D infrared spectroscopy supported by extensive theoretical modeling to investigate hydrogen bond dynamics in methanol, ethanol, and isopropanol employing the OH stretching mode as a reporter. The sub-ps dynamics in alcohols are similar to those in water as they are determined by similar librational and hydrogen-bond stretch motions. However, lower density of hydrogen bond acceptors and donors in alcohols leads to the appearance of slow diffusion-controlled hydrogen bond exchange dynamics, which are essentially absent in water. We anticipate that the findings herein would have a potential impact on fundamental chemistry and biology as many processes in nature involve the interplay of hydrophobic and hydrophilic groups.

  5. HYDROGEN BONDING IN THE METHANOL DIMER

    Science.gov (United States)

    In this work, two methanol molecules are placed in different arrangements to study hydrogen bonding in carbohydrate materials such as cellulose. Energy was calculated as a function of both hydrogen bond length and angle over wide ranges, using quantum mechanics (QM). The QM wavefunctions are analyze...

  6. ROLE OF DIASPORA BONDS IN DEVELOPING COUNTRIES

    Directory of Open Access Journals (Sweden)

    Y. Bunyk

    2015-08-01

    Full Text Available The article deals with the problem of the bond issue for the Diaspora as a source of financing of the national economy and a factor of development. We reveal the following factors driving demand in the diaspora bond market: targeting at a project, channels, audience and marketing. The paper shows international experience to attract migrants’ savings and use them to issue bonds. Investors consider diaspora bonds because: firstly, people who have disposable income, who can commit that income or that excess income to a long term investment should look at diaspora bonds: secondly, people who really want to participate in transforming the home country should look at diaspora bond specifically diaspora bonds related to projects: and last but not least, if there are incentives around diaspora bonds for example whether there’s tax incentive and other kinds of incentive, that also should be taken into account. Also we disclosed the possibility of using this type of securities in Ukraine and its expedience.

  7. Index Driven Price Pressure in Corporate Bonds

    DEFF Research Database (Denmark)

    Dick-Nielsen, Jens

    Inclusion and exclusion of bonds from major indices are information-free, monthly events. At these events, liquidity providers get a significant abnormal return by trading against index trackers. The return is highest for bonds that are excluded because of a recent downgrade with a one-day return...

  8. Shear bond strength of cement to zirconia

    NARCIS (Netherlands)

    Rosentritt, M.; Behr, M.; van der Zel, J.M.; Feilzer, A.J.

    2009-01-01

    This study investigated the shear bond strength (SBS) of various cements to zirconia ceramic. CoCr-cylinders were bonded to zirconia plates (20 mm × 10 mm × 2 mm; n = 8 per group) using four self-adhesive resin cements (one capsule, three hand-mixed) and four resin cements, partly in combination

  9. Interlaminar toughness of fusion bonded thermoplastic composites

    NARCIS (Netherlands)

    Sacchetti, Francisco R.

    2017-01-01

    Thermoplastic composites are of increasing interest to the aerospace industry. The melt-processability of the thermoplastic matrix allows for fast manufacturing and assembling techniques, such as thermoforming and fusion bonding, which are also highly suitable for process automation. Fusion bonding

  10. Hydrogen bond dynamics in bulk alcohols

    Energy Technology Data Exchange (ETDEWEB)

    Shinokita, Keisuke; Cunha, Ana V.; Jansen, Thomas L. C.; Pshenichnikov, Maxim S., E-mail: Maxim.Pchenitchnikov@RuG.nl [Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands)

    2015-06-07

    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamics–quantum mechanical simulation have established many intriguing features of hydrogen bond dynamics in one of the fundamental solvents in nature, water. The next class of a hydrogen-bonded liquid—alcohols—has attracted much less attention. This is surprising given such important differences between water and alcohols as the imbalance between the number of hydrogen bonds, each molecule can accept (two) and donate (one) and the very presence of the hydrophobic group in alcohols. Here, we use polarization-resolved pump-probe and 2D infrared spectroscopy supported by extensive theoretical modeling to investigate hydrogen bond dynamics in methanol, ethanol, and isopropanol employing the OH stretching mode as a reporter. The sub-ps dynamics in alcohols are similar to those in water as they are determined by similar librational and hydrogen-bond stretch motions. However, lower density of hydrogen bond acceptors and donors in alcohols leads to the appearance of slow diffusion-controlled hydrogen bond exchange dynamics, which are essentially absent in water. We anticipate that the findings herein would have a potential impact on fundamental chemistry and biology as many processes in nature involve the interplay of hydrophobic and hydrophilic groups.

  11. The hydrogen bond in the solid state.

    Science.gov (United States)

    Steiner, Thomas

    2002-01-04

    The hydrogen bond is the most important of all directional intermolecular interactions. It is operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to biological. Research into hydrogen bonds experienced a stagnant period in the 1980s, but re-opened around 1990, and has been in rapid development since then. In terms of modern concepts, the hydrogen bond is understood as a very broad phenomenon, and it is accepted that there are open borders to other effects. There are dozens of different types of X-H.A hydrogen bonds that occur commonly in the condensed phases, and in addition there are innumerable less common ones. Dissociation energies span more than two orders of magnitude (about 0.2-40 kcal mol(-1)). Within this range, the nature of the interaction is not constant, but its electrostatic, covalent, and dispersion contributions vary in their relative weights. The hydrogen bond has broad transition regions that merge continuously with the covalent bond, the van der Waals interaction, the ionic interaction, and also the cation-pi interaction. All hydrogen bonds can be considered as incipient proton transfer reactions, and for strong hydrogen bonds, this reaction can be in a very advanced state. In this review, a coherent survey is given on all these matters.

  12. Traumatic Bonding: Clinical Implications in Incest.

    Science.gov (United States)

    deYoung, Mary; Lowry, Judith A.

    1992-01-01

    "Traumatic bonding" is defined as "the evolution of emotional dependency between...a child and an adult [in] a relationship characterized by periodic sexual abuse." Maintains that the concept holds promise for explaining confusing dynamics of incest. Demonstrates ways in which traumatic bonding can be applied to cases of incest…

  13. Theoretical exploration of pnicogen bond noncovalent interactions ...

    Indian Academy of Sciences (India)

    block-localized wave function (BLW) based energy decomposition scheme, Guan and Mo39 investigated thoroughly the pnicogen bond nature and the corre- sponding electron transfer in a series of substituted phosphines complexed with ammonia. Moreover, some novel pnicogen bond with special electronic structures.

  14. 21 CFR 1.97 - Bonds.

    Science.gov (United States)

    2010-04-01

    ... by the owner or consignee on the appropriate form of a customs single-entry or term bond, containing... 21 Food and Drugs 1 2010-04-01 2010-04-01 false Bonds. 1.97 Section 1.97 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL GENERAL ENFORCEMENT REGULATIONS...

  15. Hydrogen bond dynamics in bulk alcohols

    Science.gov (United States)

    Shinokita, Keisuke; Cunha, Ana V.; Jansen, Thomas L. C.; Pshenichnikov, Maxim S.

    2015-06-01

    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamics-quantum mechanical simulation have established many intriguing features of hydrogen bond dynamics in one of the fundamental solvents in nature, water. The next class of a hydrogen-bonded liquid—alcohols—has attracted much less attention. This is surprising given such important differences between water and alcohols as the imbalance between the number of hydrogen bonds, each molecule can accept (two) and donate (one) and the very presence of the hydrophobic group in alcohols. Here, we use polarization-resolved pump-probe and 2D infrared spectroscopy supported by extensive theoretical modeling to investigate hydrogen bond dynamics in methanol, ethanol, and isopropanol employing the OH stretching mode as a reporter. The sub-ps dynamics in alcohols are similar to those in water as they are determined by similar librational and hydrogen-bond stretch motions. However, lower density of hydrogen bond acceptors and donors in alcohols leads to the appearance of slow diffusion-controlled hydrogen bond exchange dynamics, which are essentially absent in water. We anticipate that the findings herein would have a potential impact on fundamental chemistry and biology as many processes in nature involve the interplay of hydrophobic and hydrophilic groups.

  16. Hydrogen Bonds and Life in the Universe.

    Science.gov (United States)

    Vladilo, Giovanni; Hassanali, Ali

    2018-01-03

    The scientific community is allocating more and more resources to space missions and astronomical observations dedicated to the search for life beyond Earth. This experimental endeavor needs to be backed by a theoretical framework aimed at defining universal criteria for the existence of life. With this aim in mind, we have explored which chemical and physical properties should be expected for life possibly different from the terrestrial one, but similarly sustained by genetic and catalytic molecules. We show that functional molecules performing genetic and catalytic tasks must feature a hierarchy of chemical interactions operating in distinct energy bands. Of all known chemical bonds and forces, only hydrogen bonds are able to mediate the directional interactions of lower energy that are needed for the operation of genetic and catalytic tasks. For this reason and because of the unique quantum properties of hydrogen bonding, the functional molecules involved in life processes are predicted to have extensive hydrogen-bonding capabilities. A molecular medium generating a hydrogen-bond network is probably essential to support the activity of the functional molecules. These hydrogen-bond requirements constrain the viability of hypothetical biochemistries alternative to the terrestrial one, provide thermal limits to life molecular processes, and offer a conceptual framework to define a transition from a "covalent-bond stage" to a "hydrogen-bond stage" in prebiotic chemistry.

  17. Measuring of bond. A comparative experimental research

    NARCIS (Netherlands)

    Pluijm, R. van der

    1996-01-01

    In the framework of European test methods for masonry a simple test method for bond has to be established. The described research, carried out at Eindhoven University of Technology, tried to contribute to the development of such a test method. In this perspective, the research was focused on bond

  18. Do enamel microabrasion and casein phosphopeptide-amorphous calcium phosphate affect shear bond strength of orthodontic brackets bonded to a demineralized enamel surface?

    Science.gov (United States)

    Baysal, Asli; Uysal, Tancan

    2012-01-01

    To evaluate and compare the effects of enamel microabrasion, casein phosphopeptide-amorphous calcium phosphate (CPP-ACP), and their combination on the shear bond strength (SBS) of orthodontic brackets bonded to demineralized enamel surface. One hundred human first premolar teeth were randomly allocated to one of five groups. Group I was considered as the control of other groups. For the remaining groups, demineralization was performed via solutions. In group II, brackets were directly bonded to the demineralized enamel surface. CPP-ACP was applied in group III, microabrasion was performed in group IV, and both microabrasion and CPP-ACP application were performed in group V. The specimens were tested for SBS. Bond failures were scored according to the Adhesive Remnant Index (ARI). Analysis of variance and Tukey tests were used to compare the SBS of the groups. ARI scores of the groups were evaluated with a G-test. The statistical significance was set at P Microabrasion and combination with CPP-ACP showed higher SBS compared to the control group. The differences between ARI scores of the groups were statistically significant (P microabrasion of the enamel, and the combination of these two methods improve the bonding to demineralized enamel.

  19. Two new cobalt(II) fumarates and a redetermination of tetraaquacobalt(II) fumarate monohydrate.

    Science.gov (United States)

    Bekö, Sándor L; Bats, Jan W; Schmidt, Martin U

    2009-09-01

    Poly[triaqua-mu(4)-fumarato-cobalt(II)], [Co(C(4)H(2)O(4))(H(2)O)(3)](n), (I), contains two symmetry-independent octahedrally coordinated Co(2+) ions, both on inversion centers. One Co(2+) ion is coordinated by two water molecules and four fumarate dianions, whereas the other Co(2+) ion is surrounded by four water molecules and two fumarate dianions. Each fumarate dianion is bonded to three Co(2+) ions, leading to a two-dimensional structure. The fumarate dianions are nonplanar; the angle between the planes of the two carboxylate groups is 54.9 (2) degrees. The cobalt(II) fumarate layers are connected by hydrogen bonding into a three-dimensional network. Compound (I) is not isostructural with calcium(II) fumarate trihydrate [Gupta et al. (1972). Acta Cryst. B28, 135-139]. In poly[mu(4)-fumarato-dimethanolcobalt(II)], [Co(C(4)H(2)O(4))(CH(4)O)(2)](n), (II), the Co(2+) ions are octahedrally coordinated by four fumarate dianions and two methanol molecules, leading to a three-dimensional structure. The fumarate group is planar. The Co(2+) ions and the fumarate dianions both lie on inversion centers. Additionally, the one-dimensional structure of catena-poly[[[tetraaquacobalt(II)]-mu(2)-fumarato] monohydrate], {[Co(C(4)H(2)O(4))(H(2)O)(4)].H(2)O}(n), (III), was redetermined at a higher resolution, and the space group C2/c was confirmed.

  20. Cold pressure welding - the mechanisms governing bonding

    DEFF Research Database (Denmark)

    Bay, Niels

    1979-01-01

    Investigations of the bonding surface in scanning electron microscope after fracture confirm the mechanisms of bond formation in cold pressure welding to be: fracture of work-hardened surface layer, surface expansion increasing the area of virgin surface, extrusion of virgin material through cracks...... of the original surface layer, and establishment of real contact and bonding between virgin material. This implies that normal pressure as well as surface expansion are basic parameters governing the bond strength. Experimental investigations of pressure welding Al-Al under plane strain compression in a specially...... developed equipment allowing independent variation of normal pressure and surface expansion confirm this. Based upon a slip-line analysis of the extrusion through cracks of the surface layer and upon the establishment of real contact between virgin material, a theory for the bond strength as a function...