On the odd-even effect in the charge radii of isotopes

International Nuclear Information System (INIS)

Talmi, I.

1984-01-01

Core polarization by valence neutrons is suggested as a possible mechanism for producing odd-even variation in the charge radii of isotopes. The nuclei considered have closed proton shells and neutrons in states with lowest seniority or generalized seniority. Simple expressions are derived for jsup(n) neutron configurations and various multipole terms of the pn interaction. The resulting expressions give a good fit to the radii of calcium isotopes and also of lead isotopes for which these expressions are only approximate. (orig.)

A differential equation for the Generalized Born radii.

Science.gov (United States)

Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

2013-06-28

The Generalized Born (GB) model offers a convenient way of representing electrostatics in complex macromolecules like proteins or nucleic acids. The computation of atomic GB radii is currently performed by different non-local approaches involving volume or surface integrals. Here we obtain a non-linear second-order partial differential equation for the Generalized Born radius, which may be solved using local iterative algorithms. The equation is derived under the assumption that the usual GB approximation to the reaction field obeys Laplace's equation. The equation admits as particular solutions the correct GB radii for the sphere and the plane. The tests performed on a set of 55 different proteins show an overall agreement with other reference GB models and "perfect" Poisson-Boltzmann based values.

Deriving inflation forecasts from government bond prices

Directory of Open Access Journals (Sweden)

Kožul Nataša

2014-01-01

Full Text Available In financial research and practice, it is widely accepted that nominal interest rates derived from the prices of various financial products of different maturities comprise of corresponding real interest rates and inflation. While extensive research has been conducted on the relationship between these three variables, estimation of their levels is still largely based on the industry surveys and market data. As this information only indicates the current expectations of interest rate and inflation movements over time, a number of caveats should be noted when interpreting such measures. In the US and the UK, where the government bond markets are the largest and most active, a comparative analysis between conventional government bonds and those whose yield is linked to inflation provides a measure of inflation expectations. However, as such analyses implicitly assume that investment in government bonds is virtually risk free, it is questionable whether the derived estimates are of any value in current economic conditions. Moreover, this approach cannot be generalized to other countries, where number of traded products from which any relationship between interest rates and inflation can be determined is limited and different economic conditions prevail. Thus, this paper aims to present an overview of the methodologies used to forecast inflation rates from government bond prices, drawing attention to the key assumptions and limitations of these approaches. The goal is to ascertain their accuracy, and thus their value in determining the real yields of various interest rate-linked products.

What is a hydrogen bond?

Indian Academy of Sciences (India)

First page Back Continue Last page Overview Graphics. What is a hydrogen bond? Precise definition of a hydrogen bond is still elusive!1. Several criteria are listed usually for X-H•••Y, X and Y initially thought to be F, O and N only1. Structural: The X-Y bond length is less than the sum of their van der Waals radii. X-H•••Y is ...

Covalent bond force profile and cleavage in a single polymer chain

Science.gov (United States)

Garnier, Lionel; Gauthier-Manuel, Bernard; van der Vegte, Eric W.; Snijders, Jaap; Hadziioannou, Georges

2000-08-01

We present here the measurement of the single-polymer entropic elasticity and the single covalent bond force profile, probed with two types of atomic force microscopes (AFM) on a synthetic polymer molecule: polymethacrylic acid in water. The conventional AFM allowed us to distinguish two types of interactions present in this system when doing force spectroscopic measurements: the first interaction is associated with adsorption sites of the polymer chains onto a bare gold surface, the second interaction is directly correlated to the rupture process of a single covalent bond. All these bridging interactions allowed us to stretch the single polymer chain and to determine the various factors playing a role in the elasticity of these molecules. To obtain a closer insight into the bond rupture process, we moved to a force sensor stable in position when measuring attractive forces. By optimizing the polymer length so as to fulfill the elastic stability conditions, we were able for the first time to map out the entire force profile associated with the cleavage of a single covalent bond. Experimental data coupled with molecular quantum mechanical calculations strongly suggest that the breaking bond is located at one end of the polymer chain.

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...

Radii of radioactive nuclei

International Nuclear Information System (INIS)

Mittig, W.; Plagnol, E.; Schutz, Y.

1989-11-01

A new simple direct method for the measurement of the total reaction cross section (σ R ) for several light radioactive nuclei (A≤40) is developed. From that, the reduced strong absorption radii (r o 2 ) are obtained. A comparison is made with data obtained by other techniques. A strong isospin dependence of the nuclear radii is observed. (L.C.) [pt

Precise Masses & Radii of the Planets Orbiting K2-3 and GJ3470

Science.gov (United States)

Kosiarek, Molly; Crossfield, Ian; Hardegree-Ullman, Kevin; Livingston, John; Howard, Andrew; Fulton, Benjamin; Hirsch, Lea; Isaacson, Howard; Petigura, Erik; Sinukoff, Evan; Weiss, Lauren; Knutson, Heather; Bonfils, Xavier; Benneke, Björn; Beichman, Charles; Dressing, Courtney

2018-01-01

We report improved masses, radii, and densities for two planetary systems, K2-3 and GJ3470, derived from a combination of new radial velocity and transit observations. Both stars are nearby, early M dwarfs. K2-3 hosts three super-Earth planets between 1.5 and 2 Earth-radii at orbital periods between 10 and 45 days, while GJ 3470 hosts one 4 Earth-radii planet with a period of 3.3 days. Furthermore, we confirmed GJ3470's rotation period through multi-year ground-based photometry; RV analysis must account for this rotation signature. Due to the planets' low densities (all stars, they are among the best candidates for transmission spectroscopy with JWST and HST in order to characterize their atmospheric compositions.

Theoretical estimation of pnicogen bonds and hydrogen bonds in small heterocyclic complexes: Red-shifts and blue-shifts ruled by polarization effects

International Nuclear Information System (INIS)

Oliveira, Boaz G.

2014-01-01

Graphical abstract: - Highlights: • This paper definitively discusses the interaction strength. • Analyses of the red-shifts and blue-shift. • Stretch frequencies of the hydrogen bonds and pnicogen bonds in heterocyclic compounds. • Theoretical calculations derived from topological parameters of the Quantum Theory of Atoms in Molecules (QTAIM). • The analysis of the Natural Bond Orbital (NBO) in line with the Bent’s rule of the chemical bonding. - Abstract: The occurrence of pnicogen bonds (N⋯P) and hydrogen bonds (F⋯H or Cl⋯H) in heterocyclic complexes formed by C 2 H 5 N⋯PH 3 , C 2 H 5 N⋯PH 2 F and C 2 H 5 N⋯PH 2 Cl was investigated at the B3LYP/6-311++G(d,p) level of theory. Analysis of the infrared spectra revealed the appearance of both red and blue shifts for the P–H bonds. However, in the case of the P–F and P–Cl bonds only red shifts were observed. The phenomenology of these vibration modes was interpreted on the basis of the QTAIM atomic radii as well as the contributions of the s and p orbitals determined via NBO calculations. The results of this latter investigation are consistent with the rehybridization theory and the Bent rule for chemical bonding. The charge transfer between N and P was determined in order to verify whether these atoms present an acid or base profile upon the formation of the pnicogen bonds

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-09-03

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

The Golden ratio, ionic and atomic radii and bond lengths

Czech Academy of Sciences Publication Activity Database

Heyrovská, Rajalakshmi

2005-01-01

Roč. 103, 6-8 (2005), s. 877-882 ISSN 0026-8976 R&D Projects: GA MPO(CZ) 1H-PK/42 Institutional research plan: CEZ:AV0Z40400503 Keywords : Bohr radius * bond lengths * axial ratios Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.351, year: 2005

ON THE RADII OF BROWN DWARFS MEASURED WITH AKARI NEAR-INFRARED SPECTROSCOPY

International Nuclear Information System (INIS)

Sorahana, S.; Yamamura, I.; Murakami, H.

2013-01-01

We derive the radii of 16 brown dwarfs observed by AKARI using their parallaxes and the ratios of observed to model fluxes. We find that the brown dwarf radius ranges between 0.64-1.13 R J with an average radius of 0.83 R J . We find a trend in the relation between radii and T eff ; the radius is at a minimum at T eff ∼ 1600 K, which corresponds to the spectral types of mid- to late-L. The result is interpreted by a combination of radius-mass and radius-age relations that are theoretically expected for brown dwarfs older than 10 8 yr.

Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic Radii

Directory of Open Access Journals (Sweden)

Raka Biswas

2002-02-01

Full Text Available Abstract. A set of theoretical atomic radii corresponding to the principal maximum in the radial distribution function, 4πr2R2 for the outermost orbital has been calculated for the ground state of 103 elements of the periodic table using Slater orbitals. The set of theoretical radii are found to reproduce the periodic law and the Lother Meyer’s atomic volume curve and reproduce the expected vertical and horizontal trend of variation in atomic size in the periodic table. The d-block and f-block contractions are distinct in the calculated sizes. The computed sizes qualitatively correlate with the absolute size dependent properties like ionization potentials and electronegativity of elements. The radii are used to calculate a number of size dependent periodic physical properties of isolated atoms viz., the diamagnetic part of the atomic susceptibility, atomic polarizability and the chemical hardness. The calculated global hardness and atomic polarizability of a number of atoms are found to be close to the available experimental values and the profiles of the physical properties computed in terms of the theoretical atomic radii exhibit their inherent periodicity. A simple method of computing the absolute size of atoms has been explored and a large body of known material has been brought together to reveal how many different properties correlate with atomic size.

A discrete-time two-factor model for pricing bonds and interest rate derivatives under random volatility

OpenAIRE

Heston, Steven L.; Nandi, Saikat

1999-01-01

This paper develops a discrete-time two-factor model of interest rates with analytical solutions for bonds and many interest rate derivatives when the volatility of the short rate follows a GARCH process that can be correlated with the level of the short rate itself. Besides bond and bond futures, the model yields analytical solutions for prices of European options on discount bonds (and futures) as well as other interest rate derivatives such as caps, floors, average rate options, yield curv...

Ferrimagnetic Properties of Bond Dilution Mixed Blume-Capel Model with Random Single-Ion Anisotropy

International Nuclear Information System (INIS)

Liu Lei; Yan Shilei

2005-01-01

We study the ferrimagnetic properties of spin 1/2 and spin-1 systems by means of the effective field theory. The system is considered in the framework of bond dilution mixed Blume-Capel model (BCM) with random single-ion anisotropy. The investigation of phase diagrams and magnetization curves indicates the existence of induced magnetic ordering and single or multi-compensation points. Special emphasis is placed on the influence of bond dilution and random single-ion anisotropy on normal or induced magnetic ordering states and single or multi-compensation points. Normal magnetic ordering states take on new phase diagrams with increasing randomness (bond and anisotropy), while anisotropy induced magnetic ordering states are always occurrence no matter whether concentration of anisotropy is large or small. Existence and disappearance of compensation points rely strongly on bond dilution and random single-ion anisotropy. Some results have not been revealed in previous papers and predicted by Neel theory of ferrimagnetism.

Amalgam shear bond strength to dentin using single-bottle primer/adhesive systems.

Science.gov (United States)

Cobb, D S; Denehy, G E; Vargas, M A

1999-10-01

To evaluate the in vitro shear bond strengths (SBS) of a spherical amalgam alloy (Tytin) to dentin using several single-bottle primer/adhesive systems both alone: Single Bond (SB), OptiBond Solo (Sol), Prime & Bond 2.1 (PB), One-Step (OS) and in combination with the manufacturer's supplemental amalgam bonding agent: Single Bond w/3M RelyX ARC (SBX) and Prime & Bond 2.1 w/Amalgam Bonding Accessory Kit (PBA). Two, three-component adhesive systems, Scotchbond Multi-Purpose (SBMP) and Scotchbond Multi-Purpose Plus w/light curing (S + V) and w/o light curing (S+) were used for comparison. One hundred eight extracted human third molars were mounted lengthwise in phenolic rings with acrylic resin. The proximal surfaces were ground to expose a flat dentin surface, then polished to 600 grit silicon carbide paper. The teeth were randomly assigned to 9 groups (n = 12), and dentin surfaces in each group were treated with an adhesive system according to the manufacturer's instructions, except for S + V specimens, where the adhesive was light cured for 10 s before placing the amalgam. Specimens were then secured in a split Teflon mold, having a 3 mm diameter opening and amalgam was triturated and condensed onto the treated dentin surfaces. Twenty minutes after condensation, the split mold was separated. Specimens were placed in distilled water for 24 hrs, then thermocycled (300 cycles, between 5 degrees C and 55 degrees C, with 12 s dwell time). All specimens were stored in 37 degrees C distilled water for 7 days, prior to shear strength testing using a Zwick Universal Testing Machine at a cross-head speed of 0.5 mm/min. The highest to the lowest mean dentin shear bond strength values (MPa) for the adhesive systems tested were: S + V (10.3 +/- 2.3), SBX (10.2 +/- 3.5), PBA, (6.4 +/- 3.6), SOL (5.8 +/- 2.5), SBMP (5.7 +/- 1.8), S+ (4.8 +/- 2.3), PB (2.7 +/- 2.6), SB (2.7 +/- 1.1) and OS (2.5 +/- 1.8). One-way ANOVA and Duncan's Multiple Range Test indicated significant

Ge-Au eutectic bonding of Ge (100) single crystals

International Nuclear Information System (INIS)

Knowlton, W.B.; Beeman, J.W.; Emes, J.H.; Loretto, D.; Itoh, K.M.; Haller, E.E.

1993-01-01

The author present preliminary results on the eutectic bonding between two (100) Ge single crystal surfaces using thin films of Au ranging from 900 angstrom/surface to 300 angstrom/surface and Pd (10% the thickness of Au). Following bonding, plan view optical microscopy (OM) of the cleaved interface of samples with Au thicknesses ≤ 500 angstrom/surface show a eutectic morphology more conducive to phonon transmission through the bond interface. High resolution transmission electron microscopy (HRTEM) cross sectional interface studies of a 300 angstrom/surface Au sample show epitaxial growth of Ge. In sections of the bond, lattice continuity of the Ge is apparent through the interface. TEM studies also reveal heteroepitaxial growth of Au with a Au-Ge lattice mismatch of less than 2%. Eutectic bonds with 200 angstrom/surface Au have been attained with characterization pending. An optical polishing technique for Ge has been optimized to insure intimate contact between the Ge surfaces prior to bonding. Interferometry analysis of the optically polished Ge surface shows that surface height fluctuations lie within ±150 angstrom across an interval of lmm. Characterization of phonon transmission through the interface is discussed with respect to low temperature detection of ballistic phonons

Single-Molecule Rotational Switch on a Dangling Bond Dimer Bearing.

Science.gov (United States)

Godlewski, Szymon; Kawai, Hiroyo; Kolmer, Marek; Zuzak, Rafał; Echavarren, Antonio M; Joachim, Christian; Szymonski, Marek; Saeys, Mark

2016-09-27

One of the key challenges in the construction of atomic-scale circuits and molecular machines is to design molecular rotors and switches by controlling the linear or rotational movement of a molecule while preserving its intrinsic electronic properties. Here, we demonstrate both the continuous rotational switching and the controlled step-by-step single switching of a trinaphthylene molecule adsorbed on a dangling bond dimer created on a hydrogen-passivated Ge(001):H surface. The molecular switch is on-surface assembled when the covalent bonds between the molecule and the dangling bond dimer are controllably broken, and the molecule is attached to the dimer by long-range van der Waals interactions. In this configuration, the molecule retains its intrinsic electronic properties, as confirmed by combined scanning tunneling microscopy/spectroscopy (STM/STS) measurements, density functional theory calculations, and advanced STM image calculations. Continuous switching of the molecule is initiated by vibronic excitations when the electrons are tunneling through the lowest unoccupied molecular orbital state of the molecule. The switching path is a combination of a sliding and rotation motion over the dangling bond dimer pivot. By carefully selecting the STM conditions, control over discrete single switching events is also achieved. Combined with the ability to create dangling bond dimers with atomic precision, the controlled rotational molecular switch is expected to be a crucial building block for more complex surface atomic-scale devices.

Facile synthesis, single crystal analysis, and computational studies of sulfanilamide derivatives

Science.gov (United States)

Tahir, Muhammad Nawaz; Khalid, Muhammad; Islam, Ayesha; Ali Mashhadi, Syed Muddassir; Braga, Ataualpa A. C.

2017-01-01

Antibacterial resistance is a worldwide problem. Sulfanilamide is widely used antibacterial. For the first time, we report here a simple method for the derivative synthesis of the title drugs, single crystal XRD and density functional theory (DFT) studies. The optimized molecular structure, natural bond orbital (NBO), frontier molecular orbitals (FMOs) molecular electrostatic potential studies (MEP) and Mulliken population analysis (MPA) have been performed using M06-2X/6-31G(d, p). The FT-IR spectra and thermodynamic parameters were calculated at M06-2X/6-311 + G(2d,p) and B3LYP/6-31G(d, p) levels respectively, while, the UV-Vis analysis was performed using TD-DFT/B3LYP/6-31G(d, p) method. The experimental FT-IR spectra of both compounds were also carried out to reconfirm sbnd H⋯Osbnd hydrogen bonds. The DFT optimized parameters exhibiting good agreement with the experimental data. NBO analysis explored the hyper conjugative interaction and stability of title crystals, especially, reconfirmed the existence of sbnd H⋯Osbnd hydrogen bonds between the dimers. The FT-IR, thermodynamic parameters, MEP and MPA also revealed the hydrogen bonding detail is harmonious to XRD data. As a matter of the fact, the hydrogen bonding is a significant parameter for the understanding and design of molecular crystals, subsequently; it can also play a vital role in the supramolecular chemistry. Moreover, the global reactivity descriptors suggest that title compounds might be bioactive.

Correlation among electronegativity, cation polarizability, optical basicity and single bond strength of simple oxides

Energy Technology Data Exchange (ETDEWEB)

Dimitrov, Vesselin, E-mail: vesselin@uctm.edu [Department of Silicate Technology, University of Chemical Technology and Metallurgy, 8, Kl. Ohridski Blvd., Sofia 1756 (Bulgaria); Komatsu, Takayuki, E-mail: komatsu@mst.nagaokaut.ac.jp [Department of Materials Science and Technology, Nagaoka University of Technology, 1603-1 Kamitomioka-cho, Nagaoka 940-2188 (Japan)

2012-12-15

A suitable relationship between free-cation polarizability and electronegativity of elements in different valence states and with the most common coordination numbers has been searched on the basis of the similarity in physical nature of both quantities. In general, the cation polarizability increases with decreasing element electronegativity. A systematic periodic change in the polarizability against the electronegativity has been observed in the isoelectronic series. It has been found that generally the optical basicity increases and the single bond strength of simple oxides decreases with decreasing the electronegativity. The observed trends have been discussed on the basis of electron donation ability of the oxide ions and type of chemical bonding in simple oxides. - Graphical abstract: This figure shows the single bond strength of simple oxides as a function of element electronegativity. A remarkable correlation exists between these independently obtained quantities. High values of electronegativity correspond to high values of single bond strength and vice versa. It is obvious that the observed trend in this figure is closely related to the type of chemical bonding in corresponding oxide. Highlights: Black-Right-Pointing-Pointer A suitable relationship between free-cation polarizability and electronegativity of elements was searched. Black-Right-Pointing-Pointer The cation polarizability increases with decreasing element electronegativity. Black-Right-Pointing-Pointer The single bond strength of simple oxides decreases with decreasing the electronegativity. Black-Right-Pointing-Pointer The observed trends were discussed on the basis of type of chemical bonding in simple oxides.

Self-assembly of iodine in superfluid helium droplets. Halogen bonds and nanocrystals

Energy Technology Data Exchange (ETDEWEB)

He, Yunteng; Zhang, Jie; Lei, Lei; Kong, Wei [Department of Chemistry, Oregon State University, Corvallis, OR (United States)

2017-03-20

We present evidence of halogen bond in iodine clusters formed in superfluid helium droplets based on results from electron diffraction. Iodine crystals are known to form layered structures with intralayer halogen bonds, with interatomic distances shorter than the sum of the van der Waals radii of the two neighboring atoms. The diffraction profile of dimer dominated clusters embedded in helium droplets reveals an interatomic distance of 3.65 Aa, much closer to the value of 3.5 Aa in iodine crystals than to the van der Waals distance of 4.3 Aa. The profile from larger iodine clusters deviates from a single layer structure; instead, a bi-layer structure qualitatively fits the experimental data. This work highlights the possibility of small halogen bonded iodine clusters, albeit in a perhaps limited environment of superfluid helium droplets. The role of superfluid helium in guiding the trapped molecules into local potential minima awaits further investigation. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Analytical and numerical study concerning the behaviour of single-sided bonded patch repairs

Directory of Open Access Journals (Sweden)

Gheorghi OPATCHI

2011-06-01

Full Text Available Adhesive bonded joints are used in the assembling of structural parts, especially of those which are made from dissimilar materials. Lightweight fibre reinforced polymer composites and other adhesive bonded components represent a major proportion of a modern aircraft. Bonded patch repair technology has been widely used to repair cracked thin-walled structures to extend their service life, because a correctly executed repair significantly enhances the structural performance.In practice, the single-sided bonded patch repair is the most used because a good solution like the double-sided repair may not be an option if the access to the structure is only available from one side.This paper presents a relatively simple and effective design procedure for the single strapped bonded joints. Also, the influence of various geometrical parameters of the joint is evaluated. The analytical development is validated based on nonlinear finite element analyses.

A comparison of buried oxide characteristics of single and multiple implant SIMOX and bond and etch back wafers

International Nuclear Information System (INIS)

Annamalai, N.K.; Bockman, J.F.; McGruer, N.E.; Chapski, J.

1990-01-01

The current through the buried oxides of single and multiple implant SIMOX and bond and etch back silicon-on-insulator (BESOI) wafers were measured as a function of radiation dose. From these measurements, conductivity and static capacitances were derived. High frequency capacitances were also measured. Leakage current through the buried oxide of multiple implant SIMOX is considerably less than that of single implant SIMOX (more than an order of magnitude). High frequency and static capacitances, as a function of total dose, were used to study the buried oxide---top silicon interface and the buried oxide---bottom silicon interface. Multiple implant had fewer interface traps than single implant at pre-rad and after irradiation

ELLIPTICAL GALAXY MASSES OUT TO FIVE EFFECTIVE RADII: THE REALM OF DARK MATTER

International Nuclear Information System (INIS)

Deason, A. J; Belokurov, V.; Evans, N. W.; McCarthy, I. G.

2012-01-01

We estimate the masses of elliptical galaxies out to five effective radii using planetary nebulae and globular clusters as tracers. A sample of 15 elliptical galaxies with a broad variation in mass is compiled from the literature. A distribution function-maximum likelihood analysis is used to estimate the overall potential slope, normalization, and velocity anisotropy of the tracers. We assume power-law profiles for the potential and tracer density and a constant velocity anisotropy. The derived potential power-law indices lie in between the isothermal and Keplerian regime and vary with mass: there is tentative evidence that the less massive galaxies have steeper potential profiles than the more massive galaxies. We use stellar mass-to-light ratios appropriate for either a Chabrier/KTG (Kroupa, Tout and Gilmore) or Salpeter initial mass function to disentangle the stellar and dark matter components. The fraction of dark matter within five effective radii increases with mass, in agreement with several other studies. We employ simple models to show that a combination of star formation efficiency and baryon extent are able to account for this trend. These models are in good agreement with both our measurements out to five effective radii and recent Sloan Lens ACS Survey measurements within one effective radii when a universal Chabrier/KTG initial mass function is adopted.

Studying Chemical Reactions, One Bond at a Time, with Single Molecule AFM Techniques

Science.gov (United States)

Fernandez, Julio M.

2008-03-01

The mechanisms by which mechanical forces regulate the kinetics of a chemical reaction are unknown. In my lecture I will demonstrate how we use single molecule force-clamp spectroscopy and protein engineering to study the effect of force on the kinetics of thiol/disulfide exchange. Reduction of disulfide bond via the thiol/disulfide exchange chemical reaction is crucial in regulating protein function and is of common occurrence in mechanically stressed proteins. While reduction is thought to proceed through a substitution nucleophilic bimolecular (SN2) reaction, the role of a mechanical force in modulating this chemical reaction is unknown. We apply a constant stretching force to single engineered disulfide bonds and measure their rate of reduction by dithiothreitol (DTT). We find that while the reduction rate is linearly dependent on the concentration of DTT, it is exponentially dependent on the applied force, increasing 10-fold over a 300 pN range. This result predicts that the disulfide bond lengthens by 0.34 å at the transition state of the thiol/disulfide exchange reaction. In addition to DTT, we also study the reduction of the engineered disulfide bond by the E. coli enzyme thioredoxin (Trx). Thioredoxins are enzymes that catalyze disulfide bond reduction in all organisms. As before, we apply a mechanical force in the range of 25-450 pN to the engineered disulfide bond substrate and monitor the reduction of these bonds by individual enzymes. In sharp contrast with the data obtained with DTT, we now observe two alternative forms of the catalytic reaction, the first requiring a reorientation of the substrate disulfide bond, causing a shortening of the substrate polypeptide by 0.76±0.07 å, and the second elongating the substrate disulfide bond by 0.21±0.01 å. These results support the view that the Trx active site regulates the geometry of the participating sulfur atoms, with sub-ångström precision, in order to achieve efficient catalysis. Single molecule

Consistent van der Waals radii for the whole main group.

Science.gov (United States)

Mantina, Manjeera; Chamberlin, Adam C; Valero, Rosendo; Cramer, Christopher J; Truhlar, Donald G

2009-05-14

Atomic radii are not precisely defined but are nevertheless widely used parameters in modeling and understanding molecular structure and interactions. The van der Waals radii determined by Bondi from molecular crystals and data for gases are the most widely used values, but Bondi recommended radius values for only 28 of the 44 main-group elements in the periodic table. In the present Article, we present atomic radii for the other 16; these new radii were determined in a way designed to be compatible with Bondi's scale. The method chosen is a set of two-parameter correlations of Bondi's radii with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations. The newly determined radii (in A) are Be, 1.53; B, 1.92; Al, 1.84; Ca, 2.31; Ge, 2.11; Rb, 3.03; Sr, 2.49; Sb, 2.06; Cs, 3.43; Ba, 2.68; Bi, 2.07; Po, 1.97; At, 2.02; Rn, 2.20; Fr, 3.48; and Ra, 2.83.

Effect of aromatization of the ring on intramolecular H-bond in 3-hydroxy-4-formylo derivatives of fulvene

Science.gov (United States)

Oziminski, Wojciech P.; Krygowski, Tadeusz M.

2011-06-01

DFT optimization of H-bonded 3-hydroxy-4-formylo derivatives of fulvene aromatized by amino substitution at C6 or by complexation with Li atom was performed using the B3LYP functional together with 6-311+G(d,p) basis set. Several aromaticity indicators (HOMA, NICS, pEDA and Shannon aromaticity) confirm an increase of aromaticity in the sequence: fulvene, 6-aminofulvene, Li-complex with fulvene and in the case of H-bonded 3-hydroxy-4-formylo derivatives, exhibited in the same sequence an increase of H-bond strength estimated by direct comparison of energy for H-bonded and open conformations, as well as by using AIM based electron densities at bond critical point.

Control of concerted two bond versus single bond dissociation in CH3Co(CO)4 via an intermediate state using pump-dump laser pulses

Science.gov (United States)

Ambrosek, David; González, Leticia

2007-10-01

Wavepacket propagations on ab initio multiconfigurational two-dimensional potential energy surfaces for CH3Co(CO)4 indicate that after irradiation to the lowest first and second electronic excited states, concerted dissociation of CH3 and the axial CO ligand takes place. We employ a pump-dump sequence of pulses with appropriate frequencies and time delays to achieve the selective breakage of a single bond by controlling the dissociation angle. The pump and dump pulse sequence exploits the unbound surface where dissociation occurs in a counterintuitive fashion; stretching of one bond in an intermediate state enhances the single dissociation of the other bond.

Control of concerted two bond versus single bond dissociation in CH(3)Co(CO)(4) via an intermediate state using pump-dump laser pulses.

Science.gov (United States)

Ambrosek, David; González, Leticia

2007-10-07

Wavepacket propagations on ab initio multiconfigurational two-dimensional potential energy surfaces for CH(3)Co(CO)(4) indicate that after irradiation to the lowest first and second electronic excited states, concerted dissociation of CH(3) and the axial CO ligand takes place. We employ a pump-dump sequence of pulses with appropriate frequencies and time delays to achieve the selective breakage of a single bond by controlling the dissociation angle. The pump and dump pulse sequence exploits the unbound surface where dissociation occurs in a counterintuitive fashion; stretching of one bond in an intermediate state enhances the single dissociation of the other bond.

Theoretical Analysis of Stress Distribution in Bonded Single Strap and Stiffened Joints

Directory of Open Access Journals (Sweden)

Behnam Ghoddous

Full Text Available Abstract In this paper, distribution of peeling stress in two types of adhesively-bonded joints is investigated. The joints are a single strap and a stiffened joint. Theses joints are under uniform tensile load and materials are assumed orthotropic. Layers can be identical or different in mechanical or geometrical properties. A two-dimensional elasticity theory that includes the complete stress-strain and the complete strain-displacement relations for adhesive and adherends is used in this analysis. The displacement is assumed to be linear in the adhesive layer. A set of differential equations was derived and solved by using appropriate boundary conditions. Results revealed that the peak peeling stress developed within the adhesive layer is a function of geometrical and mechanical properties. FEM solution is used as the second method to verify the analytical results. A good agreement is observed between analytical and FEM solutions.

Diquark correlations from nucleon charge radii

International Nuclear Information System (INIS)

Carlson, Carl E.; Carone, Christopher D.; Kwee, Herry J.; Lebed, Richard F.

2006-01-01

We argue that precise measurements of charge and magnetic radii can meaningfully constrain diquark models of the nucleon. We construct properly symmetrized, nonrelativistic three-quark wave functions that interpolate between the limits of a pointlike diquark pair and no diquark correlation. We find that good fits to the data can be obtained for a wide range of diquark sizes, provided that the diquark wave functions are close to those that reduce to a purely scalar state in the pointlike limit. A modest improvement in the experimental uncertainties will render a fit to the charge radii a more telling diagnostic for the presence of spatially correlated quark pairs within the nucleon

Radii of Redox Components from Absolute Redox Potentials Compared with Covalent and Aqueous Ionic Radii

Czech Academy of Sciences Publication Activity Database

Heyrovská, Raji

2010-01-01

Roč. 22, č. 9 (2010), s. 903-907 ISSN 1040-0397 Institutional support: RVO:68081707 Keywords : Electrochemistry * Absolute redox potentials * Radii of redox components Subject RIV: BO - Biophysics Impact factor: 2.721, year: 2010

Table of nuclear root mean square charge radii. Summary

International Nuclear Information System (INIS)

Paviotti-Corcuera, R.; McLaughlin, P.K.

1999-01-01

This document describes a table of nuclear root-mean-square (rms) charge radii evaluated by two different procedures. The data are available from the IAEA Nuclear Data Section via INTERNET or on PC diskettes upon request. This document supersedes the previous IAEA-NDS-163, 1990, 'Nuclear Charge Radii'. (author)

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

Science.gov (United States)

Cutler, Melvin; Bez, Wolfgang G.

1981-06-01

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

[Application of single-retainer all-ceramic resin-bonded fixed partial denture in replacing single anterior tooth].

Science.gov (United States)

Lili, Yang; Debiao, Du; Ruoyu, Ning; Deying, Chen; Junling, Wu

2017-08-01

Objective In this study, we aimed to evaluate the clinical effect of single-retainer all-ceramic resin-bonded fixed partial denture (RBFPD) on the single anterior tooth loss patients. Methods A total of 20 single-retainer all-ceramic RBFPD
were fabricated and evaluated in a two-year follow-up observation. The restorations were examined on the basis of the American Public Health Association (APHA) criteria. Results A total of 20 single-retainer all-ceramic RBFPD achieved class A evaluation after a six-month follow-up observation. One single-retainer all-ceramic RBFPD was classified as class B for secondary caries after a one-year follow-up observation. After a two-year follow-up observation, one single-retainer all-ceramic RBFPD was classified as class B because of secondary caries, and one single-retainer all-ceramic RBFPD was classified as class B because of fracture. Conclusion Single-retainer all-ceramic RBFPD is a promising and optional method in replacing single anterior tooth.

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...

The Observational and Theoretical Tidal Radii of Globular Clusters in M87

Science.gov (United States)

Webb, Jeremy J.; Sills, Alison; Harris, William E.

2012-02-01

Globular clusters have linear sizes (tidal radii) which theory tells us are determined by their masses and by the gravitational potential of their host galaxy. To explore the relationship between observed and expected radii, we utilize the globular cluster population of the Virgo giant M87. Unusually deep, high signal-to-noise images of M87 are used to measure the effective and limiting radii of approximately 2000 globular clusters. To compare with these observations, we simulate a globular cluster population that has the same characteristics as the observed M87 cluster population. Placing these simulated clusters in the well-studied tidal field of M87, the orbit of each cluster is solved and the theoretical tidal radius of each cluster is determined. We compare the predicted relationship between cluster size and projected galactocentric distance to observations. We find that for an isotropic distribution of cluster velocities, theoretical tidal radii are approximately equal to observed limiting radii for R gc < 10 kpc. However, the isotropic simulation predicts a steep increase in cluster size at larger radii, which is not observed in large galaxies beyond the Milky Way. To minimize the discrepancy between theory and observations, we explore the effects of orbital anisotropy on cluster sizes, and suggest a possible orbital anisotropy profile for M87 which yields a better match between theory and observations. Finally, we suggest future studies which will establish a stronger link between theoretical tidal radii and observed radii.

THE OBSERVATIONAL AND THEORETICAL TIDAL RADII OF GLOBULAR CLUSTERS IN M87

International Nuclear Information System (INIS)

Webb, Jeremy J.; Sills, Alison; Harris, William E.

2012-01-01

Globular clusters have linear sizes (tidal radii) which theory tells us are determined by their masses and by the gravitational potential of their host galaxy. To explore the relationship between observed and expected radii, we utilize the globular cluster population of the Virgo giant M87. Unusually deep, high signal-to-noise images of M87 are used to measure the effective and limiting radii of approximately 2000 globular clusters. To compare with these observations, we simulate a globular cluster population that has the same characteristics as the observed M87 cluster population. Placing these simulated clusters in the well-studied tidal field of M87, the orbit of each cluster is solved and the theoretical tidal radius of each cluster is determined. We compare the predicted relationship between cluster size and projected galactocentric distance to observations. We find that for an isotropic distribution of cluster velocities, theoretical tidal radii are approximately equal to observed limiting radii for R gc < 10 kpc. However, the isotropic simulation predicts a steep increase in cluster size at larger radii, which is not observed in large galaxies beyond the Milky Way. To minimize the discrepancy between theory and observations, we explore the effects of orbital anisotropy on cluster sizes, and suggest a possible orbital anisotropy profile for M87 which yields a better match between theory and observations. Finally, we suggest future studies which will establish a stronger link between theoretical tidal radii and observed radii.

Fatigue strength of a single lap joint SPR-bonded

International Nuclear Information System (INIS)

Di Franco, G.; Fratini, L.; Pasta, A.

2011-01-01

In the last years, hybrid joints, meaning with this the joints which consist in combining a traditional mechanical joint to a layer of adhesive, are gradually attracting the attention of various sectors of the construction of vehicles and transportation industries, for their better performance compared to just mechanical joints (self-piercing riveting SPR, riveting, and so on) or just to bonded joints.The paper investigates the fatigue behavior of a single lap joint self-piercing riveted (SPR) and bonded throughout fatigue tests. The considered geometric configuration allowed the use of two rivets placed longitudinally; an epoxy resin was used as adhesive. In the first part of the work static characterization of the joints was carried out through tensile tests. Then fatigue tests were made with the application of different levels of load. The fatigue curves were also obtained at the varying the distance between the two rivets in order to better assess the joint strength for a given length of overlap.

Small radii of neutron stars as an indication of novel in-medium effects

International Nuclear Information System (INIS)

Jiang, Wei-Zhou; Li, Bao-An; Fattoyev, F.J.

2015-01-01

At present, neutron star radii from both observations and model predictions remain very uncertain. Whereas different models can predict a wide range of neutron star radii, it is not possible for most models to predict radii that are smaller than about 10 km, thus if such small radii are established in the future they will be very difficult to reconcile with model estimates. By invoking a new term in the equation of state that enhances the energy density, but leaves the pressure unchanged we simulate the current uncertainty in the neutron star radii. This new term can be possibly due to the exchange of the weakly interacting light U-boson with appropriate in-medium parameters, which does not compromise the success of the conventional nuclear models. The validity of this new scheme will be tested eventually by more precise measurements of neutron star radii. (orig.)

Atropisomerism about aryl-Csp(3) bonds: the electronic and steric influence of ortho-substituents on conformational exchange in cannabidiol and linderatin derivatives.

Science.gov (United States)

Berber, Hatice; Lameiras, Pedro; Denhez, Clément; Antheaume, Cyril; Clayden, Jonathan

2014-07-03

Terpenylation reactions of substituted phenols were used to prepare cannabidiol and linderatin derivatives, and their structure and conformational behavior in solution were investigated by NMR and, for some representative examples, by DFT. VT-NMR spectra and DFT calculations were used to determine the activation energies of the conformational change arising from restricted rotation about the aryl-Csp(3) bond that lead to two unequally populated rotameric epimers. The NBO calculation was applied to explain the electronic stabilization of one conformer over another by donor-acceptor charge transfer interactions. Conformational control arises from a combination of stereoelectronic and steric effects between substituents in close contact with each other on the two rings of the endocyclic epoxide atropisomers. This study represents the first exploration of the stereoelectronic origins of atropisomerism around C(sp(2))-C(sp(3)) single bonds through theoretical calculations.

Single-crystal neutron diffraction studies of hydrogen-bonded systems: Two recent examples from IPNS

Energy Technology Data Exchange (ETDEWEB)

Koetzle, Thomas F. [IPNS Division, Argonne National Laboratory, Argonne, IL 60439 (United States)], E-mail: tkoetzle@anl.gov; Piccoli, Paula M.B.; Schultz, Arthur J. [IPNS Division, Argonne National Laboratory, Argonne, IL 60439 (United States)

2009-02-21

Beginning with work in the 1950s at the first generation of research reactors, studies of hydrogen-bonded systems have been a prime application for single-crystal neutron diffraction. The range of systems studied was extended in the 1960s and 1970s, with the advent of high flux reactor sources, and beginning around 1980 studies at pulsed neutron sources have made increasingly important contributions. Recently at the Argonne Intense Pulsed Neutron Source (IPNS), working with collaborators, we completed two studies of hydrogen-bonded systems that will serve to illustrate topics of current interest. In the first study, on andrographolide, an active diterpenoid natural product, our neutron diffraction results definitively characterize the hydrogen-bonding interactions. The second IPNS study is on tetraacetylethane (TAE), a {beta}-diketone enol system with a very short, strong intramolecular O-H...O hydrogen bond. At IPNS, we have determined the neutron crystal structure of TAE at five temperatures between 20 and 298 K to investigate changes in the structure with temperature and to probe for disorder. Despite the successes illustrated by the two examples presented here and by many other studies, at present applications of single-crystal neutron diffraction continue to be extremely flux limited and constrained by the requirement for mm-size crystals for many problems. These limitations are being addressed through the realization of powerful instruments at a new generation of pulsed neutron sources, including in the USA the TOPAZ and MaNDi single-crystal diffractometers that are under development at the Spallation Neutron Source (SNS)

Single-crystal neutron diffraction studies of hydrogen-bonded systems: Two recent examples from IPNS

Science.gov (United States)

Koetzle, Thomas F.; Piccoli, Paula M. B.; Schultz, Arthur J.

2009-02-01

Beginning with work in the 1950s at the first generation of research reactors, studies of hydrogen-bonded systems have been a prime application for single-crystal neutron diffraction. The range of systems studied was extended in the 1960s and 1970s, with the advent of high flux reactor sources, and beginning around 1980 studies at pulsed neutron sources have made increasingly important contributions. Recently at the Argonne Intense Pulsed Neutron Source (IPNS), working with collaborators, we completed two studies of hydrogen-bonded systems that will serve to illustrate topics of current interest. In the first study, on andrographolide, an active diterpenoid natural product, our neutron diffraction results definitively characterize the hydrogen-bonding interactions. The second IPNS study is on tetraacetylethane (TAE), a β-diketone enol system with a very short, strong intramolecular O-H⋯O hydrogen bond. At IPNS, we have determined the neutron crystal structure of TAE at five temperatures between 20 and 298 K to investigate changes in the structure with temperature and to probe for disorder. Despite the successes illustrated by the two examples presented here and by many other studies, at present applications of single-crystal neutron diffraction continue to be extremely flux limited and constrained by the requirement for mm-size crystals for many problems. These limitations are being addressed through the realization of powerful instruments at a new generation of pulsed neutron sources, including in the USA the TOPAZ and MaNDi single-crystal diffractometers that are under development at the Spallation Neutron Source (SNS).

Single-crystal neutron diffraction studies of hydrogen-bonded systems: Two recent examples from IPNS

International Nuclear Information System (INIS)

Koetzle, Thomas F.; Piccoli, Paula M.B.; Schultz, Arthur J.

2009-01-01

Beginning with work in the 1950s at the first generation of research reactors, studies of hydrogen-bonded systems have been a prime application for single-crystal neutron diffraction. The range of systems studied was extended in the 1960s and 1970s, with the advent of high flux reactor sources, and beginning around 1980 studies at pulsed neutron sources have made increasingly important contributions. Recently at the Argonne Intense Pulsed Neutron Source (IPNS), working with collaborators, we completed two studies of hydrogen-bonded systems that will serve to illustrate topics of current interest. In the first study, on andrographolide, an active diterpenoid natural product, our neutron diffraction results definitively characterize the hydrogen-bonding interactions. The second IPNS study is on tetraacetylethane (TAE), a β-diketone enol system with a very short, strong intramolecular O-H...O hydrogen bond. At IPNS, we have determined the neutron crystal structure of TAE at five temperatures between 20 and 298 K to investigate changes in the structure with temperature and to probe for disorder. Despite the successes illustrated by the two examples presented here and by many other studies, at present applications of single-crystal neutron diffraction continue to be extremely flux limited and constrained by the requirement for mm-size crystals for many problems. These limitations are being addressed through the realization of powerful instruments at a new generation of pulsed neutron sources, including in the USA the TOPAZ and MaNDi single-crystal diffractometers that are under development at the Spallation Neutron Source (SNS).

The measurement of dynamic radii for passenger car tyre

Science.gov (United States)

Anghelache, G.; Moisescu, R.

2017-10-01

The tyre dynamic rolling radius is an extremely important parameter for vehicle dynamics, for operation of safety systems as ESP, ABS, TCS, etc., for road vehicle research and development, as well as for validation or as an input parameter of automotive simulations and models. The paper investigates the dynamic rolling radii of passenger car tyre and the influence of rolling speed and inflation pressure on their magnitude. The measurement of dynamic rolling radii has been performed on a chassis dynamometer test rig. The dynamic rolling radii have been measured indirectly, using longitudinal rolling speed and angular velocity of wheel. Due to the subtle effects that the parameters have on rolling radius magnitude, very accurate equipment has to be used. Two different methods have been chosen for measuring the wheel angular velocity: the stroboscopic lamp and the incremental rotary encoder. The paper shows that the stroboscopic lamp has an insufficient resolution, therefore it was no longer used for experimental investigation. The tyre dynamic rolling radii increase with rolling speed and with tyre inflation pressure, but the effect of pressure is more significant. The paper also makes considerations on the viability of simplified formulae from literature for calculating the tyre dynamic rolling radius.

Bond rearrangement caused by sudden single and multiple ionization of water molecules

International Nuclear Information System (INIS)

Ben-Itzhak, I.; Sayler, A. Max; Leonard, M.; Maseberg, J.W.; Hathiramani, D.; Wells, E.; Smith, M.A.; Xia, Jiangfan; Wang, Pengqian; Carnes, K.D.; Esry, B.D.

2005-01-01

Bond rearrangement, namely the dissociation of water into H 2 + +O q+ following ionization by fast proton and highly charged ion impact, was investigated. Single ionization by fast proton impact exhibits a strong isotopic effect, the dissociation of H 2 O + ->H 2 + +O being about twice as likely as D 2 O + ->D 2 + +O, with HDO + ->HD + +O in between. This suggests that the bond rearrangement does not happen during the slow dissociation, but rather during the very fast ionization, and thus H 2 + should also be produced when the water molecule is multiply ionized. We observed that the H 2 + +O + and H 2 + +O 2+ production in 1MeV/amu F 7+ +H 2 O collisions are 0.209+/-0.006% and 0.0665+/-0.003%, respectively, of the main double-ionization dissociation product, H 2 O 2+ ->H + +OH + . This ratio is similar to the triple to double ionization ratio in similar collisions with atomic targets thus suggesting that the bond-rearrangement fraction out of each ionization level is approximately constant. Similar dissociation channels in the heavier water isotopes, which are expected to be smaller, are under study. Finally, the fragmentation of HDO exhibits very strong isotopic preference for breaking the OH bond over the OD bond

The 3H–3He Charge Radii Difference

Directory of Open Access Journals (Sweden)

Myers L. S.

2016-01-01

Full Text Available The upcoming E12-14-009 [1] experiment at Jefferson Lab will determine the ratio of the electric form factors for the A=3 mirror nuclei 3He and 3H. The measurement will use a 1.1 GeV electron beam, a special collimator plate to allow for simultaneous optics measurements, and the low-activity tritium target being prepared for Jefferson Lab. By observing the dependence of the form factor ratio as a function of Q2 over 0.05–0.09 GeV2, the dependence of the radii extraction on the shape of the form factors is minimized. As a result, we anticipate the uncertainty of the extracted charge radii difference to be 0.03 fm, a reduction of 70% from the current measurement. Using precise measurements of the 3He charge radius from isotopic shift or μHe measurements [2–4], we can deduce the absolute 3H charge radius. The results will provide a direct comparison to recent calculations of the charge radii.

Measurements of interaction cross sections and nuclear radii of Li isotopes

International Nuclear Information System (INIS)

Tanihata, I.; Hamagaki, H.; Hashimoto, O.; Shida, Y.; Yoshikawa, N.; Sugimoto, K.; Yamakawa, O.; Kobayashi, T.; Takahashi, N.

1985-08-01

Interaction cross sections(σ sub(I)) for all known Li isotopes ( 6 Li - 11 Li) and 9 Be on targets Be, C, and Al have been measured at 790 MeV/nucleon. Nuclear radii(R sub(I)) of these isotopes have been deduced from the σ sub(I). The differences of radii among isobars( 6 He - 6 Li, 8 He - 8 Li, and 9 Li - 9 Be) have been found for the first time. A comparison of R sub(I) with the rms radii obtained from electron-scattering is presented. (author)

Spins, moments and radii of Cd isotopes

International Nuclear Information System (INIS)

Hammen, Michael

2013-01-01

The complex nature of the nucleon-nucleon interaction and the wide range of systems covered by the roughly 3000 known nuclides leads to a multitude of effects observed in nuclear structure. Among the most prominent ones is the occurence of shell closures at so-called ''magic numbers'', which are explained by the nuclear shell model. Although the shell model already is on duty for several decades, it is still constantly extended and improved. For this process of extension, fine adjustment and verification, it is important to have experimental data of nuclear properties, especially at crucial points like in the vicinity of shell closures. This is the motivation for the work performed in this thesis: the measurement and analysis of nuclear ground state properties of the isotopic chain of 100-130 Cd by collinear laser spectroscopy. The experiment was conducted at ISOLDE/CERN using the collinear laser spectroscopy apparatus COLLAPS. This experiment is the continuation of a run on neutral atomic cadmium from A = 106 to A = 126 and extends the measured isotopes to even more exotic species. The required gain in sensitivity is mainly achieved by using a radiofrequency cooler and buncher for background reduction and by using the strong 5s 2 S 1/2 →5p 2 P 3/2 transition in singly ionized Cd. The latter requires a continuous wave laser system with a wavelength of 214.6 nm, which has been developed during this thesis. Fourth harmonic generation of an infrared titanium sapphire laser is achieved by two subsequent cavity-enhanced second harmonic generations, leading to the production of deep-UV laser light up to about 100 mW. The acquired data of the Z=48 Cd isotopes, having one proton pair less than the Z=50 shell closure at tin, covers the isotopes from N=52 up to N=82 and therefore almost the complete region between the neutron shell closures N=50 and N=82. The isotope shifts and the hyperfine structures of these isotopes have been recorded and the magnetic dipole moments

Spins, moments and radii of Cd isotopes

Energy Technology Data Exchange (ETDEWEB)

Hammen, Michael

2013-10-30

The complex nature of the nucleon-nucleon interaction and the wide range of systems covered by the roughly 3000 known nuclides leads to a multitude of effects observed in nuclear structure. Among the most prominent ones is the occurence of shell closures at so-called ''magic numbers'', which are explained by the nuclear shell model. Although the shell model already is on duty for several decades, it is still constantly extended and improved. For this process of extension, fine adjustment and verification, it is important to have experimental data of nuclear properties, especially at crucial points like in the vicinity of shell closures. This is the motivation for the work performed in this thesis: the measurement and analysis of nuclear ground state properties of the isotopic chain of {sup 100-130}Cd by collinear laser spectroscopy. The experiment was conducted at ISOLDE/CERN using the collinear laser spectroscopy apparatus COLLAPS. This experiment is the continuation of a run on neutral atomic cadmium from A = 106 to A = 126 and extends the measured isotopes to even more exotic species. The required gain in sensitivity is mainly achieved by using a radiofrequency cooler and buncher for background reduction and by using the strong 5s {sup 2}S{sub 1/2}→5p{sup 2}P{sub 3/2} transition in singly ionized Cd. The latter requires a continuous wave laser system with a wavelength of 214.6 nm, which has been developed during this thesis. Fourth harmonic generation of an infrared titanium sapphire laser is achieved by two subsequent cavity-enhanced second harmonic generations, leading to the production of deep-UV laser light up to about 100 mW. The acquired data of the Z=48 Cd isotopes, having one proton pair less than the Z=50 shell closure at tin, covers the isotopes from N=52 up to N=82 and therefore almost the complete region between the neutron shell closures N=50 and N=82. The isotope shifts and the hyperfine structures of these isotopes have been

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

Science.gov (United States)

Holub, Josef; Melichar, Petr; Růžičková, Zdeňka; Vrána, Jan; Wann, Derek A; Fanfrlík, Jindřich; Hnyk, Drahomír; Růžička, Aleš

2017-10-17

We have prepared nido-7,8,9,11-Sb 2 C 2 B 7 H 9 , the first cluster with simultaneous Sb-B, Sb-C and Sb-Sb atom pairs with interatomic separations with magnitudes that approach the respective sums of covalent radii. However, the length of the Sb-Sb separation in this cluster is slightly less than the sum of the covalent radii. Quantum chemical analysis has revealed that the crystal packing of nido-7,8,9,11-Sb 2 C 2 B 7 H 9 is predominantly dictated by pnictogen (Pn) bonding, an unconventional σ-hole interaction. Indeed, the interaction energy of a very strong Sb 2 H-B Pn-bond in the nido-7,8,9,11-Sb 2 C 2 B 7 H 9 dimer exceeds -6.0 kcal mol -1 . This is a very large value and is comparable to the strengths of known Pn-bonds in Cl 3 Pnπ complexes (Pn = As, Sb).

Nuclear charge radii of 8,9Li determined by laser spectroscopy

International Nuclear Information System (INIS)

Ewald, G.; Dax, A.; Goette, S.; Kirchner, R.; Kluge, H.J.; Kuehl, T.; Sanchez, R.; Wojtaszek, A.; Noertershaeuser, W.; Drake, G.W.F.; Yan, Z.C.; Zimmermann, C.

2004-06-01

The 2S → 3S transition of 6,7,8,9 Li was studied by high-resolution laser spectroscopy using two-photon Doppler-free excitation and resonance-ionization detection. The hyperfine structure splitting and the isotope shift were determined with precision at the 100 kHz level. Combined with recent theoretical work, the changes in nuclear charge radii of 8,9 Li were determined. These are now the lightest short-lived isotopes for which the charge radii have been measured. It is found that the charge radii monotonically decrease with increasing neutron number from 6 Li to 9 Li. (orig.)

The radii and masses of dwarf Cepheids

International Nuclear Information System (INIS)

Fernley, J.A.; Jameson, R.F.; Sherrington, M.R.; Skillen, I.

1987-01-01

The authors present VJK photometry for the dwarf Cepheids CY Aqr, YZ Boo and VZ Cnc, and a radial velocity curve for CY Aqr. Using these data, plus radial velocity curves taken from the literature, Wesselink-type radii, and hence absolute magnitudes and masses, are derived for the three stars. Using these results, plus previously published work, a mean 'pulsation' mass for dwarf Cepheids of 1.2 +-0.3M solar mass is determined. If dwarf Cepheids are early post-main-sequence stars this is less than their 'evolutionary' mass by the ratio Msub(puls)/Msub(evol)approx.0.75. Previously published data on period changes show an order of magnitude larger than predicted by early post-main-sequence evolutionary tracks. The possibility that these stars are at a more advanced evolutionary state is briefly discussed. The properties of fundamental and possible/probable overtone pulsators are compared. Finally attention is drawn to the small cycle-to-cycle variations in dwarf Cepheid light curves noted by many observers and the possible link between these variations and delta Scuti behaviour. (author)

Variation of nuclear radii in the drip line regions

CERN Document Server

Beiner, M; Mas, D

1976-01-01

The authors are concerned with predictions of the energy density method with respect to the nuclear sizes (RMS radii). It is known that the commonly accepted A/sup 1/3/-type laws are only approximative and deviations are expected to grow significantly as one goes away from the beta -stability region. Particular attention is paid to the variation of nuclear radii in the drip line regions. Implications of the resulting large total Coulomb energy variations between neighbouring nuclei will be emphasized.

Effect of air-drying time of single-application self-etch adhesives on dentin bond strength.

Science.gov (United States)

Chiba, Yasushi; Yamaguchi, Kanako; Miyazaki, Masashi; Tsubota, Keishi; Takamizawa, Toshiki; Moore, B Keith

2006-01-01

This study examined the effect of air-drying time of adhesives on the dentin bond strength of several single-application self-etch adhesive systems. The adhesive/resin composite combinations used were: Adper Prompt L-Pop/Filtek Z250 (AP), Clearfil Tri-S Bond/Clearfil AP-X (CT), Fluoro Bond Shake One/Beautifil (FB), G-Bond/Gradia Direct (GB) and One-Up Bond F Plus/Palfique Estelite (OF). Bovine mandibular incisors were mounted in self-curing resin and wet ground with #600 SiC to expose labial dentin. Adhesives were applied according to each manufacturer's instructions followed by air-drying time for 0 (without air-drying), 5 and 10 seconds. After light irradiation of the adhesives, the resin composites were condensed into a mold (phi4x2 mm) and polymerized. Ten samples per test group were stored in 37 degrees C distilled water for 24 hours; they were then shear tested at a crosshead speed of 1.0 mm/minute. One-way ANOVA followed by Tukey's HSD tests (alpha = 0.05) were done. FE-SEM observations of the resin/dentin interface were also conducted. Dentin bond strength varied with the different air drying times and ranged from 5.8 +/- 2.4 to 13.9 +/- 2.8 MPa for AP, 4.9 +/- 1.5 to 17.1 +/- 2.3 MPa for CT, 7.9 +/- 2.8 to 13.8 +/- 2.4 MPa for FB, 3.7 +/- 1.4 to 13.4 +/- 1.2 MPa for GB and 4.6 +/- 2.1 to 13.7 +/- 2.6 MPa for OF. With longer air drying of adhesives, no significant changes in bond strengths were found for the systems used except for OF. Significantly lower bond strengths were obtained for the 10-second air-drying group for OF. From FE-SEM observations, gaps between the cured adhesive and resin composites were observed for the specimens without the air drying of adhesives except for OF. The data suggests that, with four of the single-application self-etch adhesive systems, air drying is essential to obtain adequate dentin bond strengths, but increased drying time does not significantly influence bond strength. For the other system studied, the bond strength

Self-Organization of +-Crown Ether Derivatives into Double-Columnar Arrays Controlled by Supramolecular Isomers of Hydrogen-Bonded Anionic Biimidazolate Ni Complexes

Directory of Open Access Journals (Sweden)

Makoto Tadokoro

2012-01-01

Full Text Available Anionic tris (biimidazolate nickelate (II ([Ni(Hbim3]−, which is a hydrogen-bonding (H-bonding molecular building block, undergoes self-organization into honeycomb-sheet superstructures connected by complementary intermolecular H-bonds. The crystal obtained from the stacking of these sheets is assembled into channel frameworks, approximately 2 nm wide, that clathrate two cationic K+-crown ether derivatives organised into one-dimensional (1D double-columnar arrays. In this study, we have shown that all five cationic guest-included crystals form nanochannel structures that clathrate the 1-D double-columnar arrays of one of the four types of K+-crown ether derivatives, one of which induces a polymorph. This is accomplished by adaptably fitting two types of anionic [Ni(Hbim3]− host arrays. One is a ΔΛ−ΔΛ−ΔΛ⋯ network with H-bonded linkages alternating between the two different optical isomers of the Δ and Λ types with flexible H-bonded [Ni(Hbim3]−. The other is a ΔΔΔ−ΛΛΛ⋯ network of a racemate with 1-D H-bonded arrays of the same optical isomer for each type. Thus, [Ni(Hbim3]− can assemble large cations such as K+ crown-ether derivatives into double-columnar arrays by highly recognizing flexible H-bonding arrangements with two host networks of ΔΛ−ΔΛ−ΔΛ⋯ and ΔΔΔ−ΛΛΛ⋯.

Interaction cross sections and matter radii of oxygen isotopes using the Glauber model

Science.gov (United States)

Ahmad, Suhel; Usmani, A. A.; Ahmad, Shakeb; Khan, Z. A.

2017-05-01

Using the Coulomb modified correlation expansion for the Glauber model S matrix, we calculate the interaction cross sections of oxygen isotopes (O-2616) on 12C at 1.0 GeV/nucleon. The densities of O-2616 are obtained using (i) the Slater determinants consisting of the harmonic oscillator single-particle wave functions (SDHO) and (ii) the relativistic mean-field approach (RMF). Retaining up to the two-body density term in the correlation expansion, the calculations are performed employing the free as well as the in-medium nucleon-nucleon (N N ) scattering amplitude. The in-medium N N amplitude considers the effects arising due to phase variation, higher momentum transfer components, and Pauli blocking. Our main focus in this work is to reveal how could one make the best use of SDHO densities with reference to the RMF one. The results demonstrate that the SDHO densities, along with the in-medium N N amplitude, are able to provide satisfactory explanation of the experimental data. It is found that, except for O,2423, the predicted SDHO matter rms radii of oxygen isotopes closely agree with those obtained using the RMF densities. However, for O,2423, our results require reasonably larger SDHO matter rms radii than the RMF values, thereby predicting thicker neutron skins in 23O and 24O as compared to RMF ones. In conclusion, the results of the present analysis establish the utility of SDHO densities in predicting fairly reliable estimates of the matter rms radii of neutron-rich nuclei.

Effect of Different Saliva Decontamination Procedures on Bond Strength to Dentin in Single Bottle Systems

Directory of Open Access Journals (Sweden)

M. Ghavam

2004-09-01

Full Text Available Statement of Problem: Following the increasing use of composites in restoring anterior and posterior teeth, problems due to its technique sensitivity have become a major concern.One of these problems is the possibility of contamination of dentin with saliva, blood and/or gingival fluid in different stages of bonding procedure, even with application of different methods of isolation. However, by introduction of Single-bottle dentin adhesives,the contamination possibility reduced to two stages. Scientific documents show that saliva contamination reduces bond strength of composites to dentin. Application of simple and efficient methods for reducing or eliminating saliva contamination enables clinicians to carry out dental treatment without any concern about deterioration of clinical longevity of restoration.Purpose: This study was designed to compare the effect of different decontamination methods on the shear bond strength of composite to dentin using a “Single-bottle” adhesive.Materials and Methods: Seventy-two extracted sound human molars and premolars were selected. Enamel of buccal surface was ground flat to expose dentin. The teeth were divided into 9 groups of 8 each. In control group (1 the adhesive “Excite” was used according tothe manufacturer, without any contamination. Conditioned and saliva contaminated dentin was (2 rinsed and blot dried, (3 rinsed, dried and re-etched. In groups 4, 5, 6 uncured adhesive was saliva contaminated and then: (4 only blot dried (5 rinsed, blot dried with adhesive reapplication and (6 resurfaced with bur, rinsed, dried and followed by repeating the whole process. In groups 7, 8, 9 cured adhesive was contaminated with saliva and then:(7 rinsed and dried (8 rinsed, blot dried with adhesive reapplication (9 same as group (6.Then “Tetric Ceram” composite cylinders were bonded to dentin surfaces. Samples were thermo cycled in 5°C and 55°C water, 30 seconds in each bath with a dowel time of 10

Dependence of the length of the hydrogen bond on the covalent and cationic radii of hydrogen, and additivity of bonding distances

Czech Academy of Sciences Publication Activity Database

Heyrovská, Raji

2006-01-01

Roč. 432, č. 1-3 (2006), s. 348-351 ISSN 0009-2614 R&D Projects: GA MŠk(CZ) LC06035 Institutional research plan: CEZ:AV0Z50040507 Keywords : length of the hydrogen bond * ionic radius * Golden ratio Subject RIV: BO - Biophysics Impact factor: 2.462, year: 2006

Charge radii of neutron-deficient Ca isotopes

Science.gov (United States)

Miller, A. J.; Minamisono, K.; Klose, A.; Everett, N.; Kalman, C.; Powel, R. C.; Watkins, J.; Garand, D.; Sumithrarachchi, C.; Krämer, J.; Maa, B.; Nörtershäuser, W.; Rossi, D. M.; Kujawa, C.; Pineda, S.; Lantis, J.; Liu, Y.; Mantica, P. F.; Pearson, M. R.

2017-09-01

Nucleon shell closures are generally associated with a local minimum in mean-square charge radii, 〈r2 〉 , along an isotopic chain. The 〈r2 〉 of 18Ar and 19K isotopes, however, do not show this signature at the N = 20 neutron shell closure. To gain a microscopic understanding of this abnormal behavior, measurements of 〈r2 〉 of neutron-deficient Ca isotopes below N = 20 have been proposed at the BEam COoling and LAser spectroscopy (BECOLA) facility at NSCL/MSU. Preliminary results will be presented and the deduced charge radii will be compared to theoretical calculations and the trends in the nearby isotopic chains. Work supported in part by NSF Grant PHY-15-65546, U.S. DOE Grant DE-NA0002924 and by the Deutsche Forschungsgemeinschaft through Grant SFB 1245.

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

Science.gov (United States)

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

2017-02-01

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

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

Directory of Open Access Journals (Sweden)

Mashallah Khanehmasjedi

2017-02-01

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

Single-crystal micromachining using multiple fusion-bonded layers

Science.gov (United States)

Brown, Alan; O'Neill, Garry; Blackstone, Scott C.

2000-08-01

Multi-layer structures have been fabricated using Fusion bonding. The paper shows void free layers of between 2 and 100 microns that have been bonded to form multi-layer structures. Silicon layers have been bonded both with and without interfacial oxide layers.

LACK OF INFLATED RADII FOR KEPLER GIANT PLANET CANDIDATES RECEIVING MODEST STELLAR IRRADIATION

International Nuclear Information System (INIS)

Demory, Brice-Olivier; Seager, Sara

2011-01-01

The most irradiated transiting hot Jupiters are characterized by anomalously inflated radii, sometimes exceeding Jupiter's size by more than 60%. While different theoretical explanations have been applied, none of them provide a universal resolution to this observation, despite significant progress in the past years. We refine the photometric transit light curve analysis of 115 Kepler giant planet candidates based on public Q0-Q2 photometry. We find that 14% of them are likely false positives, based on their secondary eclipse depth. We report on planet radii versus stellar flux. We find an increase in planet radii with increased stellar irradiation for the Kepler giant planet candidates, in good agreement with existing hot Jupiter systems. We find that in the case of modest irradiation received from the stellar host, giant planets do not have inflated radii, and appear to have radii independent of the host star incident flux. This finding suggests that the physical mechanisms inflating hot Jupiters become ineffective below a given orbit-averaged stellar irradiation level of ∼2 × 10 8 erg s –1 cm –2 .

Extended model of bond charges and its application in calculation of optical properties of crystals with different types of chemical bonds

International Nuclear Information System (INIS)

Tsirelson, V.G.; Korolkova, O.V.; Rez, I.S.; Ozerov, R.P.

1984-01-01

A method for calculating the optical characteristics of crystals with different types of chemical bonds within the framework of the dielectric theory of chemical bond put forward by Philips and Van Vechten is suggested. The calculating scheme which does not contain adjustable parameters is based on the bond charge model designed by Levine, which is generalized for the case of multiple bonds and modified involving the density functional method data on the spatial distribution of electrons in atoms. The structural elements of the method are: the screened Coulomb potentials and radii of the atomic core, bond lengths and charges, and the distances from the nuclei to the centers of gravity of the latter. The calculated characteristics of the crystals (dielectric permittivity, quadratic and cubic non-linear susceptibilities, electrooptical constants) are in good accordance with experimental findings. An attempt is made to predict the non-linear optical characteristics according to precision X-ray diffraction data on the electron structure of its only representative, lithium formate deuterate LiHCO 2 xD 2 O, whereby a fairly good fit with the experimental data is achieved. (author)

Spins, moments and charge radii beyond $^{48}$Ca

CERN Multimedia

Neyens, G; Rajabali, M M; Hammen, M; Blaum, K; Froemmgen, N E; Garcia ruiz, R F; Kreim, K D; Budincevic, I

Laser spectroscopy of $^{49-54}$Ca is proposed as a continuation of the experimental theme initiated with IS484 “Ground-state properties of K-isotopes from laser and $\\beta$-NMR spectroscopy” and expanded in INTC-I-117 “Moments, Spins and Charge Radii Beyond $^{48}$Ca.” It is anticipated that the charge radii of these isotopes can show strong evidence for the existence of a sub-shell closure at N=32 and could provide a first tentative investigation into the existence of a shell effect at N=34. Furthermore the proposed experiments will simultaneously provide model-independent measurements of the spins, magnetic moments and quadrupole moments of $^{51,53}$Ca permitting existing and future excitation spectra to be pinned to firm unambiguous ground states.

LARGER PLANET RADII INFERRED FROM STELLAR ''FLICKER'' BRIGHTNESS VARIATIONS OF BRIGHT PLANET-HOST STARS

International Nuclear Information System (INIS)

Bastien, Fabienne A.; Stassun, Keivan G.; Pepper, Joshua

2014-01-01

Most extrasolar planets have been detected by their influence on their parent star, typically either gravitationally (the Doppler method) or by the small dip in brightness as the planet blocks a portion of the star (the transit method). Therefore, the accuracy with which we know the masses and radii of extrasolar planets depends directly on how well we know those of the stars, the latter usually determined from the measured stellar surface gravity, log g. Recent work has demonstrated that the short-timescale brightness variations ( f licker ) of stars can be used to measure log g to a high accuracy of ∼0.1-0.2 dex. Here, we use flicker measurements of 289 bright (Kepmag < 13) candidate planet-hosting stars with T eff = 4500-6650 K to re-assess the stellar parameters and determine the resulting impact on derived planet properties. This re-assessment reveals that for the brightest planet-host stars, Malmquist bias contaminates the stellar sample with evolved stars: nearly 50% of the bright planet-host stars are subgiants. As a result, the stellar radii, and hence the radii of the planets orbiting these stars, are on average 20%-30% larger than previous measurements had suggested

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

Directory of Open Access Journals (Sweden)

Alexander S. Mikherdov

2018-02-01

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

Thermal barrier coatings with a double-layer bond coat on Ni{sub 3}Al based single-crystal superalloy

Energy Technology Data Exchange (ETDEWEB)

Zhou, Xin [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Beijing Institute of Aeronautical Materials, Department 5, P.O. Box 81-5, Beijing 100095 (China); Xu, Zhenhua; Mu, Rende [Beijing Institute of Aeronautical Materials, Department 5, P.O. Box 81-5, Beijing 100095 (China); He, Limin, E-mail: he_limin@yahoo.com [Beijing Institute of Aeronautical Materials, Department 5, P.O. Box 81-5, Beijing 100095 (China); Huang, Guanghong [Beijing Institute of Aeronautical Materials, Department 5, P.O. Box 81-5, Beijing 100095 (China); Cao, Xueqiang, E-mail: xcao@ciac.ac.cn [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

2014-04-05

Highlights: • Thermal barrier coatings with a double-layer bond coat of (Ni,Pt)Al and NiCrAlYSi. • Good adherence at all interfaces within TBC system. • The underlying (Ni,Pt)Al layer can supply abundant Al content for the upper NiCrAlYSi layer. • Crack nucleation, propagation and coalescence lead to the failure of coating. -- Abstract: Electron-beam physical vapor deposited thermal barrier coatings (TBCs) with a double-layer bond coat of (Ni,Pt)Al and NiCrAlYSi were prepared on a Ni{sub 3}Al based single-crystal superalloy. Phase and cross-sectional microstructure of the developed coatings were studied by using X-ray diffraction (XRD) and scanning electron microscope (SEM), respectively. The experimental results show good adherence at all interfaces within this system. Furthermore, oxidation resistance and elements interdiffusion behavior of the double-layer bond coat were also investigated. The double-layer bond coat system exhibits a better scale adherence than the single layer bond coat systems since the underlying (Ni,Pt)Al layer can supply abundant Al for the upper NiCrAlYSi layer. Finally, thermal cycling behavior of the double-layer bond coat TBC was evaluated and the failure mechanism was discussed. Crack nucleation, propagation and coalescence caused by TGO growth stress and the thermal expansion mismatch stress between TGO and bond coat can be mainly responsible for the spallation of this coating.

Spectroscopic characterization of a single dangling bond on a bare Si(100)- c ( 4 × 2 ) surface for n - and p -type doping

KAUST Repository

Mantega, M.

2012-07-19

We investigate the charging state of an isolated single dangling bond formed on an unpassivated Si(100) surface with c(4×2) reconstruction, by comparing scanning tunneling microscopy and spectroscopy analysis with density functional theory calculations. The dangling bond is created by placing a single hydrogen atom on the bare surface with the tip of a scanning tunneling microscope. The H atom passivates one of the dimer dangling bonds responsible for the surface one-dimensional electronic structure. This leaves a second dangling at the reacted surface dimer which breaks the surface periodicity. We consider two possible H adsorption configurations for both the neutral and the doped situation (n- and p-type). In the case of n-doping we find that the single dangling bond state is doubly occupied and the most stable configuration is that with H bonded to the bottom Si atom of the surface dimer. In the case of p-doping the dangling bond is instead empty and the configuration with the H attached to the top atom of the dimer is the most stable. Importantly the two configurations have different scattering properties and phase shift fingerprints. This might open up interesting perspectives for fabricating a switching device by tuning the doping level or by locally charging the single dangling bond state. © 2012 American Physical Society.

Spectroscopic characterization of a single dangling bond on a bare Si(100)- c ( 4 × 2 ) surface for n - and p -type doping

KAUST Repository

Mantega, M.; Rungger, I.; Naydenov, B.; Boland, J. J.; Sanvito, S.

2012-01-01

We investigate the charging state of an isolated single dangling bond formed on an unpassivated Si(100) surface with c(4×2) reconstruction, by comparing scanning tunneling microscopy and spectroscopy analysis with density functional theory calculations. The dangling bond is created by placing a single hydrogen atom on the bare surface with the tip of a scanning tunneling microscope. The H atom passivates one of the dimer dangling bonds responsible for the surface one-dimensional electronic structure. This leaves a second dangling at the reacted surface dimer which breaks the surface periodicity. We consider two possible H adsorption configurations for both the neutral and the doped situation (n- and p-type). In the case of n-doping we find that the single dangling bond state is doubly occupied and the most stable configuration is that with H bonded to the bottom Si atom of the surface dimer. In the case of p-doping the dangling bond is instead empty and the configuration with the H attached to the top atom of the dimer is the most stable. Importantly the two configurations have different scattering properties and phase shift fingerprints. This might open up interesting perspectives for fabricating a switching device by tuning the doping level or by locally charging the single dangling bond state. © 2012 American Physical Society.

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.

The radii of the Wolf-Rayet stars and the extent of their chromosphere-corona formation

Energy Technology Data Exchange (ETDEWEB)

Sahade, J [Instituto de Astronomia y Fisica del Espacio, Buenos Aires, Argentina; Zorec, J [College de France, Paris, France

1981-03-01

The radii of 14 Wolf-Rayet stars are computed on the basis of previously reported absolute fluxes in the region from 4150 to 8000 A for 10 WN stars and from 3650 to 8000 A for four WC stars. For comparison, the radii of 11 Of stars are also calculated. The Wolf-Rayet radii are found to range from about 10 to 35 solar radii, values that do not appear to provide supporting evidence for the hypothesis that Of stars evolve into late WN stars. Available UV observations of Gamma-2 Vel are used to investigate the extent of the chromosphere-corona structure in Wolf-Rayet stars. It is suggested that the second electron-temperature maximum in a recently proposed model for the extended envelopes of Wolf-Rayet stars should be further than about 300 solar radii from the center of a star.

Distribution of correlation radii in disordered ferroelectrics

Czech Academy of Sciences Publication Activity Database

Glinchuk, M. D.; Eliseev, E. A.; Stepanovich, V. A.; Jastrabík, Lubomír

2002-01-01

Roč. 81, č. 25 (2002), s. 4808-4810 ISSN 0003-6951 R&D Projects: GA MŠk LN00A015 Institutional research plan: CEZ:AV0Z1010914 Keywords : disordered ferroelectrics * distribution of correlation radii * polar nanoregions Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.207, year: 2002

Influence of intramolecular hydrogen bonds on the binding potential of methylated β-cyclodextrin derivatives

Directory of Open Access Journals (Sweden)

Gerhard Wenz

2012-11-01

Full Text Available Various heptasubstituted derivatives of β-cyclodextrin (β-CD bearing 1, 2 and 3 methyl substituents per glucose unit were synthesized by regioselective methods. Binding free energies and binding enthalpies of these hosts towards 4-tert-butylbenzoate and adamantane-1-carboxylate were determined by isothermal titration microcalorimetry (ITC. It was found that methyl substituents at the secondary positions of β-CD lead to a tremendous reduction of the binding potential, while methylation at the primary positions significantly improved binding. Stabilizing intramolecular hydrogen bonds between the glucose units were made responsible for the high binding potentials of those β-CD derivatives that possess secondary hydroxy groups.

Isospin dependence of nuclear charge radii and its microscopic demonstration

International Nuclear Information System (INIS)

Lei Yian; Zeng Jinyan

2007-01-01

The analysis of experimental nuclear charge radii R c indicates that R c deviates systematically from the A 1/3 law, i.e., R c /A 1/3 gradually decreases with increasing A, whereas R c /Z 1/3 remains almost a constant. This statement is also supported by the analysis of a large amount of experimental nuclear giant monopole resonance energy data E x ∝R -1 . The deviation of nuclear charge radii from the A 1/3 law is basically caused by the isospin independence of A 1/3 law, and the isospin dependence has been partly included in Z 1/3 law. In the frame of nuclear shell model, a microscopic demonstration of the Z 1/3 law is given. The difference in the harmonic oscillator potential strength between proton and neutron (ω p and ω n ) can be accounted for by the Z 1/3 law. Similar to Wigner's nuclear isobaric multiplet mass equation (IMME), a modified Z 1/3 law for nuclear charge radii is proposed. (authors)

How far can a single hydrogen bond tune the spectral properties of the GFP chromophore?

DEFF Research Database (Denmark)

Kiefer, Hjalte; Lattouf, Elie; Persen, Natascha Wardinghus

2015-01-01

Photoabsorption of the hydrogen-bonded complex of a neutral and an anionic Green Fluorescent Protein chromophore has been studied using a new dual-detection approach to action-absorption spectroscopy. Following absorption of one photon, dissociation through a single channel ensures that the full ...

Enzymes that cleave non-glycosidic ether bonds between lignins or derivatives thereof and saccharides

Science.gov (United States)

Kravit, Nancy G.; Schmidt, Katherine A.

2017-10-24

The patent application relates to isolated polypeptides that specifically cleave non-glycosidic ether bonds between lignins or derivatives thereof and saccharides, and to cDNAs encoding the polypeptides. The patent application also relates to nucleic acid constructs, expression vectors and host cells comprising the cDNAs, as well as methods of producing and using the isolated polypeptides for treating pulp and biomass to increase soluble saccharide yield and enrich lignin fractions.

Fitted HBT radii versus space-time variances in flow-dominated models

International Nuclear Information System (INIS)

Lisa, Mike; Frodermann, Evan; Heinz, Ulrich

2007-01-01

The inability of otherwise successful dynamical models to reproduce the 'HBT radii' extracted from two-particle correlations measured at the Relativistic Heavy Ion Collider (RHIC) is known as the 'RHIC HBT Puzzle'. Most comparisons between models and experiment exploit the fact that for Gaussian sources the HBT radii agree with certain combinations of the space-time widths of the source which can be directly computed from the emission function, without having to evaluate, at significant expense, the two-particle correlation function. We here study the validity of this approach for realistic emission function models some of which exhibit significant deviations from simple Gaussian behaviour. By Fourier transforming the emission function we compute the 2-particle correlation function and fit it with a Gaussian to partially mimic the procedure used for measured correlation functions. We describe a novel algorithm to perform this Gaussian fit analytically. We find that for realistic hydrodynamic models the HBT radii extracted from this procedure agree better with the data than the values previously extracted from the space-time widths of the emission function. Although serious discrepancies between the calculated and measured HBT radii remain, we show that a more 'apples-to-apples' comparison of models with data can play an important role in any eventually successful theoretical description of RHIC HBT data. (author)

A single molecule assay to probe monovalent and multivalent bonds between hyaluronan and its key leukocyte receptor CD44 under force

Science.gov (United States)

Bano, Fouzia; Banerji, Suneale; Howarth, Mark; Jackson, David G.; Richter, Ralf P.

2016-09-01

Glycosaminoglycans (GAGs), a category of linear, anionic polysaccharides, are ubiquitous in the extracellular space, and important extrinsic regulators of cell function. Despite the recognized significance of mechanical stimuli in cellular communication, however, only few single molecule methods are currently available to study how monovalent and multivalent GAG·protein bonds respond to directed mechanical forces. Here, we have devised such a method, by combining purpose-designed surfaces that afford immobilization of GAGs and receptors at controlled nanoscale organizations with single molecule force spectroscopy (SMFS). We apply the method to study the interaction of the GAG polymer hyaluronan (HA) with CD44, its receptor in vascular endothelium. Individual bonds between HA and CD44 are remarkably resistant to rupture under force in comparison to their low binding affinity. Multiple bonds along a single HA chain rupture sequentially and independently under load. We also demonstrate how strong non-covalent bonds, which are versatile for controlled protein and GAG immobilization, can be effectively used as molecular anchors in SMFS. We thus establish a versatile method for analyzing the nanomechanics of GAG·protein interactions at the level of single GAG chains, which provides new molecular-level insight into the role of mechanical forces in the assembly and function of GAG-rich extracellular matrices.

Diazonium-derived aryl films on gold nanoparticles: evidence for a carbon-gold covalent bond.

Science.gov (United States)

Laurentius, Lars; Stoyanov, Stanislav R; Gusarov, Sergey; Kovalenko, Andriy; Du, Rongbing; Lopinski, Gregory P; McDermott, Mark T

2011-05-24

Tailoring the surface chemistry of metallic nanoparticles is generally a key step for their use in a wide range of applications. There are few examples of organic films covalently bound to metal nanoparticles. We demonstrate here that aryl films are formed on gold nanoparticles from the spontaneous reduction of diazonium salts. The structure and the bonding of the film is probed with surface-enhanced Raman scattering (SERS). Extinction spectroscopy and SERS show that a nitrobenzene film forms on gold nanoparticles from the corresponding diazonium salt. Comparison of the SERS spectrum with spectra computed from density functional theory models reveals a band characteristic of a Au-C stretch. The observation of this stretch is direct evidence of a covalent bond. A similar band is observed in high-resolution electron energy loss spectra of nitrobenzene layers on planar gold. The bonding of these types of films through a covalent interaction on gold is consistent with their enhanced stability observed in other studies. These findings provide motivation for the use of diazonium-derived films on gold and other metals in applications where high stability and/or strong adsorbate-substrate coupling are required.

Degree of conversion of resin-based orthodontic bonding materials cured with single-wave or dual-wave LED light-curing units.

Science.gov (United States)

Santini, Ario; McGuinness, Niall; Nor, Noor Azreen Md

2014-12-01

To evaluate the degree of conversion (DC) of orthodontic adhesives (RBOAs) cured with dual peak or single peak light-emitting diode (LED) light-curing units (LCUs). Standardized samples of RBOAs, APCPlus, Opal® Bond® and LightBond(TM) were prepared (n = 3) and cured with one of two dual peak LCUs (bluephase® G2-Ivoclar-Vivadent or Valo-Ultradent) or a single peak control (bluephase® Ivoclar-Vivadent). The DC was determined using micro-Raman spectroscopy. The presence or absence of initiators other than camphorquinone was confirmed by high-performance liquid chromatography and nuclear magnetic resonance spectroscopy. Data were analysed using general linear model in Minitab 15 (Minitab Inc., State College, PA, USA). There was no significant difference in DC between APCPlus, and Opal® Bond (confidence interval: -3.89- to 2.48); significant difference between APCPlus and LightBond(TM) (-18.55 to -12.18) and Opal® Bond and Lightbond(TM) (-17.85 to -11.48); no significant difference between bluephase (single peak) and dual peak LCUs, bluephase G2 (-4.896 to 1.476) and Valo (-3.935 to 2.437) and between bluephase G2 and Valo (-2.225 to 4.147). APCPlus and Opal® Bond showed higher DC values than LightBond(TM) (P<0.05). Lucirin® TPO was found only in Vit-l-escence. Lucirin® TPO was not identified in the three orthodontic adhesives. All three LCUs performed similarly with the orthodontic adhesives: orthodontic adhesive make had a greater effect on DC than the LCUs. It is strongly suggested that manufacturers of resin-based orthodontic materials test report whether or not dual peak LCUs should be used with their materials. Dual peak LED LCUs, though suitable in the majority of cases, may not be recommended for certain non Lucirin® TPO-containing materials. © 2014 British Orthodontic Society.

System dynamics and control with bond graph modeling

CERN Document Server

Kypuros, Javier

2013-01-01

Part I Dynamic System ModelingIntroduction to System DynamicsIntroductionSystem Decomposition and Model ComplexityMathematical Modeling of Dynamic SystemsAnalysis and Design of Dynamic SystemsControl of Dynamic SystemsDiagrams of Dynamic SystemsA Graph-Centered Approach to ModelingSummaryPracticeExercisesBasic Bond Graph ElementsIntroductionPower and Energy VariablesBasic 1-Port ElementsBasic 2-Ports ElementsJunction ElementsSimple Bond Graph ExamplesSummaryPracticeExercisesBond Graph Synthesis and Equation DerivationIntroductionGeneral GuidelinesMechanical TranslationMechanical RotationElectrical CircuitsHydraulic CircuitsMixed SystemsState Equation DerivationState-Space RepresentationsAlgebraic Loops and Derivative CausalitySummaryPracticeExercisesImpedance Bond GraphsIntroductionLaplace Transform of the State-Space EquationBasic 1-Port ImpedancesImpedance Bond Graph SynthesisJunctions, Transformers, and GyratorsEffort and Flow DividersSign ChangesTransfer Function DerivationAlternative Derivation of Transf...

On the involvement of single-bond rotation in the primary photochemistry of photoactive yellow protein

NARCIS (Netherlands)

Stahl, A.D.; Hospes, M.; Singhal, K.; van Stokkum, I.; van Grondelle, R.; Groot, M.L.; Hellingwerf, K.J.

2011-01-01

Prior experimental observations, as well as theoretical considerations, have led to the proposal that C4-C7 single-bond rotation may play an important role in the primary photochemistry of photoactive yellow protein (PYP). We therefore synthesized an analog of this protein's 4-hydroxy-cinnamic acid

The magnetic field of the equatorial magnetotail from 10 to 40 earth radii

Science.gov (United States)

Fairfield, D. H.

1986-01-01

A statistical study of IMP 6, 7, and 8 magnetotail magnetic field measurements near the equatorial plane reveals new information about various aspects of magnetospheric structure. More magnetic flux crosses the equatorial plane on the dawn and dusk flanks of the tail than near midnight, but no evidence is found for a dependence on the interplanetary magnetic field sector polarity. Field magnitudes within 3 earth radii of the equatorial plane near dawn are more than twice as large as those near dusk for Xsm = -20 to -10 earth radii. The frequency of occurrence of southward fields is greatest near midnight, and such fields are seen almost twice as often for Xsm = -20 to -10 earth radii as for Xsm beyond -20 earth radii. This latter result supports the idea that the midnight region of the tail between 10 and 20 is a special location where neutral lines are particularly apt to form. Such a neutral line will approach nearest the earth in the midnight and premidnight region, where substorms are thought to have their onset.

Observational constraints on neutron star masses and radii

Energy Technology Data Exchange (ETDEWEB)

Coleman Miller, M. [University of Maryland, Department of Astronomy and Joint Space-Science Institute, College Park, MD (United States); Lamb, Frederick K. [University of Illinois at Urbana-Champaign, Center for Theoretical Astrophysics and Department of Physics, Urbana, IL (United States); University of Illinois at Urbana-Champaign, Department of Astronomy, Urbana, IL (United States)

2016-03-15

Precise and reliable measurements of the masses and radii of neutron stars with a variety of masses would provide valuable guidance for improving models of the properties of cold matter with densities above the saturation density of nuclear matter. Several different approaches for measuring the masses and radii of neutron stars have been tried or proposed, including analyzing the X-ray fluxes and spectra of the emission from neutron stars in quiescent low-mass X-ray binary systems and thermonuclear burst sources; fitting the energy-dependent X-ray waveforms of rotation-powered millisecond pulsars, burst oscillations with millisecond periods, and accretion-powered millisecond pulsars; and modeling the gravitational radiation waveforms of coalescing double neutron star and neutron star - black hole binary systems. We describe the strengths and weaknesses of these approaches, most of which currently have substantial systematic errors, and discuss the prospects for decreasing the systematic errors in each method. (orig.)

Fatigue de-bond growth in adhesively bonded single lap joints

Indian Academy of Sciences (India)

3Department of Aerospace Engineering, Indian Institute of Science,. Bangalore 560012 ... experimental work, specimens were fabricated and fatigue de-bond growth tests were conducted at a ... such as the stress intensity factor, are related to fatigue crack growth. ..... American Society for Testing and Materials, Philadelphia.

RADII OF RAPIDLY ROTATING STARS, WITH APPLICATION TO TRANSITING-PLANET HOSTS

International Nuclear Information System (INIS)

Brown, Timothy M.

2010-01-01

The currently favored method for estimating radii and other parameters of transiting-planet host stars is to match theoretical models to observations of the stellar mean density ρ * , the effective temperature T eff , and the composition parameter [Z]. This explicitly model-dependent approach is based on readily available observations, and results in small formal errors. Its performance will be central to the reliability of results from ground-based transit surveys such as TrES, HAT, and SuperWASP, as well as to the space-borne missions MOST, CoRoT, and Kepler. Here, I use two calibration samples of stars (eclipsing binaries (EBs) and stars for which asteroseismic analyses are available) having well-determined masses and radii to estimate the accuracy and systematic errors inherent in the ρ * method. When matching to the Yonsei-Yale stellar evolution models, I find the most important systematic error results from selection bias favoring rapidly rotating (hence probably magnetically active) stars among the EB sample. If unaccounted for, this bias leads to a mass-dependent underestimate of stellar radii by as much as 4% for stars of 0.4 M sun , decreasing to zero for masses above about 1.4 M sun . Relative errors in estimated stellar masses are three times larger than those in radii. The asteroseismic sample suggests (albeit with significant uncertainty) that systematic errors are small for slowly rotating, inactive stars. Systematic errors arising from failings of the Yonsei-Yale models of inactive stars probably exist, but are difficult to assess because of the small number of well-characterized comparison stars having low mass and slow rotation. Poor information about [Z] is an important source of random error, and may be a minor source of systematic error as well. With suitable corrections for rotation, it is likely that systematic errors in the ρ * method can be comparable to or smaller than the random errors, yielding radii that are accurate to about 2% for

Relationships among the structural topology, bond strength, and mechanical properties of single-walled aluminosilicate nanotubes.

Science.gov (United States)

Liou, Kai-Hsin; Tsou, Nien-Ti; Kang, Dun-Yen

2015-10-21

Carbon nanotubes (CNTs) are regarded as small but strong due to their nanoscale microstructure and high mechanical strength (Young's modulus exceeds 1000 GPa). A longstanding question has been whether there exist other nanotube materials with mechanical properties as good as those of CNTs. In this study, we investigated the mechanical properties of single-walled aluminosilicate nanotubes (AlSiNTs) using a multiscale computational method and then conducted a comparison with single-walled carbon nanotubes (SWCNTs). By comparing the potential energy estimated from molecular and macroscopic material mechanics, we were able to model the chemical bonds as beam elements for the nanoscale continuum modeling. This method allowed for simulated mechanical tests (tensile, bending, and torsion) with minimum computational resources for deducing their Young's modulus and shear modulus. The proposed approach also enabled the creation of hypothetical nanotubes to elucidate the relative contributions of bond strength and nanotube structural topology to overall nanotube mechanical strength. Our results indicated that it is the structural topology rather than bond strength that dominates the mechanical properties of the nanotubes. Finally, we investigated the relationship between the structural topology and the mechanical properties by analyzing the von Mises stress distribution in the nanotubes. The proposed methodology proved effective in rationalizing differences in the mechanical properties of AlSiNTs and SWCNTs. Furthermore, this approach could be applied to the exploration of new high-strength nanotube materials.

A SINGLE-COLUMN PROCEDURE ON BOND ELUT CERTIFY FOR SYSTEMATIC TOXICOLOGICAL ANALYSIS OF DRUGS IN PLASMA AND URINE

NARCIS (Netherlands)

CHEN, XH; WIJSBEEK, J; FRANKE, JP; DEZEEUW, RA

A single-column solid-phase extraction procedure was developed for the screening of acidic, neutral, and basic drugs from plasma. The recoveries of all 25 tested drugs exceeded 82%. After the plasma had been diluted with phosphate buffer (pH 6.0), the drugs were extracted using a single Bond Elut

Bond strength of compomers to dentin using acidic primers.

Science.gov (United States)

Tate, W H; You, C; Powers, J M

1999-10-01

To determine the in vitro bond strengths of seven compomer/bonding agent restorative systems to human dentin. Seven compomer/bonding agents were bonded to human dentin, stored in water at 37 degrees C for 24 hours, and debonded in tension. Bonding conditions were with and without phosphoric acid etching, with and without the use of combined primer/bonding agents, and under moist and wet bond interfaces. Without phosphoric acid etching, F2000/F2000 Compomer Primer/Adhesive and F2000/Single Bond Dental Adhesive System were less sensitive to dentin wetness. With moist dentin, bond strengths of Dyract/Prime & Bond 2.1, Dyract AP/Prime & Bond 2.1, Hytac/OSB light-curing, one-component bonding agent, F2000/Single Bond, and Freedom/STAE single component light-cured dentin/enamel adhesive system, were improved with phosphoric acid etching. Also, with moist dentin, the bond strength of F2000/F2000 Compomer Primer/Adhesive in the 3M Clicker dispensing system was higher without phosphoric acid etching, whereas bonds of Compoglass/Syntac Single-component were not affected by phosphoric acid etching. Bonding did not occur without primer/bonding agent, regardless of surface condition or use of phosphoric acid etching.

Charge radii and electromagnetic moments of At-211195

Science.gov (United States)

Cubiss, J. G.; Barzakh, A. E.; Seliverstov, M. D.; Andreyev, A. N.; Andel, B.; Antalic, S.; Ascher, P.; Atanasov, D.; Beck, D.; Bieroń, J.; Blaum, K.; Borgmann, Ch.; Breitenfeldt, M.; Capponi, L.; Cocolios, T. E.; Day Goodacre, T.; Derkx, X.; De Witte, H.; Elseviers, J.; Fedorov, D. V.; Fedosseev, V. N.; Fritzsche, S.; Gaffney, L. P.; George, S.; Ghys, L.; Heßberger, F. P.; Huyse, M.; Imai, N.; Kalaninová, Z.; Kisler, D.; Köster, U.; Kowalska, M.; Kreim, S.; Lane, J. F. W.; Liberati, V.; Lunney, D.; Lynch, K. M.; Manea, V.; Marsh, B. A.; Mitsuoka, S.; Molkanov, P. L.; Nagame, Y.; Neidherr, D.; Nishio, K.; Ota, S.; Pauwels, D.; Popescu, L.; Radulov, D.; Rapisarda, E.; Revill, J. P.; Rosenbusch, M.; Rossel, R. E.; Rothe, S.; Sandhu, K.; Schweikhard, L.; Sels, S.; Truesdale, V. L.; Van Beveren, C.; Van den Bergh, P.; Wakabayashi, Y.; Van Duppen, P.; Wendt, K. D. A.; Wienholtz, F.; Whitmore, B. W.; Wilson, G. L.; Wolf, R. N.; Zuber, K.

2018-05-01

Hyperfine-structure parameters and isotope shifts of At-211195 have been measured for the first time at CERN-ISOLDE, using the in-source resonance-ionization spectroscopy method. The hyperfine structures of isotopes were recorded using a triad of experimental techniques for monitoring the photo-ion current. The Multi-Reflection Time-of-Flight Mass Spectrometer, in connection with a high-resolution electron multiplier, was used as an ion-counting setup for isotopes that either were affected by strong isobaric contamination or possessed a long half-life; the ISOLDE Faraday cups were used for cases with high-intensity beams; and the Windmill decay station was used for short-lived, predominantly α -decaying nuclei. The electromagnetic moments and changes in the mean-square charge radii of the astatine nuclei have been extracted from the measured hyperfine-structure constants and isotope shifts. This was only made possible by dedicated state-of-the-art large-scale atomic computations of the electronic factors and the specific mass shift of atomic transitions in astatine that are needed for these extractions. By comparison with systematics, it was possible to assess the reliability of the results of these calculations and their ascribed uncertainties. A strong deviation in the ground-state mean-square charge radii of the lightest astatine isotopes, from the trend of the (spherical) lead isotopes, is interpreted as the result of an onset of deformation. This behavior bears a resemblance to the deviation observed in the isotonic polonium isotopes. Cases for shape coexistence have been identified in At,199197, for which a significant difference in the charge radii for ground (9 /2- ) and isomeric (1 /2+ ) states has been observed.

A Chronology of Annual-Mean Effective Radii of Stratospheric Aerosols from Volcanic Eruptions During the Twentieth Century as Derived From Ground-based Spectral Extinction Measurements

Science.gov (United States)

Strothers, Richard B.; Hansen, James E. (Technical Monitor)

2001-01-01

Stratospheric extinction can be derived from ground-based spectral photometric observations of the Sun and other stars (as well as from satellite and aircraft measurements, available since 1979), and is found to increase after large volcanic eruptions. This increased extinction shows a characteristic wavelength dependence that gives information about the chemical composition and the effective (or area weighted mean) radius of the particles responsible for it. Known to be tiny aerosols constituted of sulfuric acid in a water solution, the stratospheric particles at midlatitudes exhibit a remarkable uniformity of their column-averaged effective radii r(sub eff) in the first few months after the eruption. Considering the seven largest eruptions of the twentieth century, r(sub eff) at this phase of peak aerosol abundance is approx. 0.3 micrometers in all cases. A year later, r(sub eff) either has remained about the same size (almost certainly in the case of the Katmai eruption of 1912) or has increased to approx. 0.5 micrometers (definitely so for the Pinatubo eruption of 1991). The reasons for this divergence in aerosol growth are unknown.

Moments and mean square charge radii of short-lived argon isotopes

CERN Document Server

Klein, A; Georg, U; Keim, M; Lievens, P; Neugart, R; Neuroth, M; Silverans, R E; Vermeeren, L

1996-01-01

We report on the measurement of optical isotope shifts for $^{32-40}$Ar and for $^{46}$Ar from which the changes in mean square nuclear charge radii across the N = 20 neutron shell closure are deducted. The investigations were carried out by collinear laser spectroscopy in fast beams of neutral argon atoms. The ultra-sensitive detection combines optical pumping, state-selective collisional ionization and counting of $\\beta$-radioactivity. By reaching far into the sd-shell, the results add new information to the systematics of radii in the calcium region (Z $\\approx$ 20). Contrary to all major neutron shell closures with N $\\geq$ 28, the N = 20 shell closure causes no significant slope change in the development of the radii. Information from the hyperfine structure of the odd-A isotopes includes includes the magnetic moments of $^{33}$Ar (I=1/2) and $^{39}$Ar (I=7/2), and the quadrupole moments of $^{35}$Ar, $^{37}$Ar (I=3/2) and $^{39}$Ar. The electromagnetic moments are compared to shell-model predictions fo...

The Nature of the Idealized Triple Bonds Between Principal Elements and the σ Origins of Trans-Bent Geometries-A Valence Bond Study.

Science.gov (United States)

Ploshnik, Elina; Danovich, David; Hiberty, Philippe C; Shaik, Sason

2011-04-12

We describe herein a valence bond (VB) study of 27 triply bonded molecules of the general type X≡Y, where X and Y are main element atoms/fragments from groups 13-15 in the periodic table. The following conclusions were derived from the computational data: (a) Single π-bond and double π-bond energies for the entire set correlate with the "molecular electronegativity", which is the sum of the X and Y electronegativites for X≡Y. The correlation with the molecular electronegativity establishes a simple rule of periodicity: π-bonding strength generally increases from left to right in a period and decreases down a column in the periodic table. (b) The σ frame invariably prefers trans bending, while π-bonding gets destabilized and opposes the trans distortion. In HC≡CH, the π-bonding destabilization overrides the propensity of the σ frame to distort, while in the higher row molecules, the σ frame wins out and establishes trans-bent molecules with 2(1)/2 bonds, in accord with recent experimental evidence based on solid state (29)Si NMR of the Sekiguchi compound. Thus, in the trans-bent molecules "less bonds pay more". (c) All of the π bonds show significant bonding contributions from the resonance energy due to covalent-ionic mixing. This quantity is shown to correlate linearly with the corresponding "molecular electronegativity" and to reflect the mechanism required to satisfy the equilibrium condition for the bond. The π bonds for molecules possessing high molecular electronegativity are charge-shift bonds, wherein bonding is dominated by the resonance energy of the covalent and ionic forms, rather than by either form by itself.

Mechatronic modeling and simulation using bond graphs

CERN Document Server

Das, Shuvra

2009-01-01

Introduction to Mechatronics and System ModelingWhat Is Mechatronics?What Is a System and Why Model Systems?Mathematical Modeling Techniques Used in PracticeSoftwareBond Graphs: What Are They?Engineering SystemsPortsGeneralized VariablesBond GraphsBasic Components in SystemsA Brief Note about Bond Graph Power DirectionsSummary of Bond Direction RulesDrawing Bond Graphs for Simple Systems: Electrical and MechanicalSimplification Rules for Junction StructureDrawing Bond Graphs for Electrical SystemsDrawing Bond Graphs for Mechanical SystemsCausalityDrawing Bond Graphs for Hydraulic and Electronic Components and SystemsSome Basic Properties and Concepts for FluidsBond Graph Model of Hydraulic SystemsElectronic SystemsDeriving System Equations from Bond GraphsSystem VariablesDeriving System EquationsTackling Differential CausalityAlgebraic LoopsSolution of Model Equations and Their InterpretationZeroth Order SystemsFirst Order SystemsSecond Order SystemTransfer Functions and Frequency ResponsesNumerical Solution ...

Composite Bonding to Stainless Steel Crowns Using a New Universal Bonding and Single-Bottle Systems

OpenAIRE

Mohammad Ali Hattan; Sharat Chandra Pani; Mohammad AlOmari

2013-01-01

Aim. The aim of this study is to evaluate the shear bond strength of nanocomposite to stainless steel crowns using a new universal bonding system. Material and Methods. Eighty (80) stainless steel crowns (SSCs) were divided into four groups (20 each). Packable nanocomposite was bonded to the lingual surface of the crowns in the following methods: Group A without adhesive (control group), Group B using a new universal adhesive system (Scotchbond Universal Adhesive, 3M ESPE, Seefeld, Germany), ...

The anomalous halogen bonding interactions between chlorine and bromine with water in clathrate hydrates.

Science.gov (United States)

Dureckova, Hana; Woo, Tom K; Udachin, Konstantin A; Ripmeester, John A; Alavi, Saman

2017-10-13

Clathrate hydrate phases of Cl 2 and Br 2 guest molecules have been known for about 200 years. The crystal structure of these phases was recently re-determined with high accuracy by single crystal X-ray diffraction. In these structures, the water oxygen-halogen atom distances are determined to be shorter than the sum of the van der Waals radii, which indicates the action of some type of non-covalent interaction between the dihalogens and water molecules. Given that in the hydrate phases both lone pairs of each water oxygen atom are engaged in hydrogen bonding with other water molecules of the lattice, the nature of the oxygen-halogen interactions may not be the standard halogen bonds characterized recently in the solid state materials and enzyme-substrate compounds. The nature of the halogen-water interactions for the Cl 2 and Br 2 molecules in two isolated clathrate hydrate cages has recently been studied with ab initio calculations and Natural Bond Order analysis (Ochoa-Resendiz et al. J. Chem. Phys. 2016, 145, 161104). Here we present the results of ab initio calculations and natural localized molecular orbital analysis for Cl 2 and Br 2 guests in all cage types observed in the cubic structure I and tetragonal structure I clathrate hydrates to characterize the orbital interactions between the dihalogen guests and water. Calculations with isolated cages and cages with one shell of coordinating molecules are considered. The computational analysis is used to understand the nature of the halogen bonding in these materials and to interpret the guest positions in the hydrate cages obtained from the X-ray crystal structures.

Shear bond strength of two bonding systems on dentin surfaces prepared with Er:YAG laser

International Nuclear Information System (INIS)

Dall'Magro, Eduardo

2001-01-01

The purpose of this study was to examine the shear bond strength of two bonding dentin systems, one 'one step' (Single Bond - 3M) and one 'self-etching' (Prompt-L-ESPE), when applied on dentin surfaces prepared with Er:YAG laser (2,94μm) that underwent ar not, acid etched. Forty one human molars just extracted were selected and after the cut with diamond disc and included in acrylic resin, resulting in 81 specimens (hemi crowns). After, the specimens were divided in one group treated with sand paper and another two groups treated with Er:YAG laser with 200 mJ and 250 mJ of energy and 2 Hz of frequency. Next, the prepared surfaces received three treatments with following application: 1) acid + Single Bond + Z 250 resin, 2) prompt-L-Pop + Z 250 resin, and 3) acid without, Single Bond + Z 250 resin. The Z 250 resin was applied and photopolymerized in increments on a Teflon matrix that belonged to an apparatus called 'Assembly Apparatus' machine producing cylinders of 3,5 mm of diameter and 5 mm of height. After these specimens were submitted to thermo cycling during 1 minute the 55 deg C and during 1 minute with 5 deg C with a total of 500 cycles for specimen, and the measures of shear bond strength were abstained using EMIC model DL 2000 rehearsed machine, with speed of 0,5 mm/min, measuring the final rupture tension (Mpa). The results showed an statistic superiority of 5% of probability level in dentin flattened with sandpaper and with laser using 200 mJ of energy with aspect to the ones flattened with laser using 250 mJ of energy. It was observed that using 'Single Bond' bonding dentin system the marks were statistically superior at 5% of probability with reference to the use of the Prompt-L-Pop adhesive system. So, it was concluded that Er:YAG Laser with 200 mJ of energy produced similar dentin cavity prepare than sandpaper and Single Bond seemed the best bonding agent system between restorative material and dentin. (author)

The inflated radii of M dwarfs in the Pleiades

Science.gov (United States)

Jackson, R. J.; Deliyannis, Constantine P.; Jeffries, R. D.

2018-05-01

Rotation periods obtained with the Kepler satellite have been combined with precise measurements of projected rotation velocity from the WIYN 3.5-m telescope to determine the distribution of projected radii for several hundred low-mass (0.1 ≤ M/M⊙ ≤ 0.8), fast-rotating members of the Pleiades cluster. A maximum likelihood modelling technique, that takes account of observational uncertainties, selection effects and censored data, and considers the effects of differential rotation and unresolved binarity, has been used to find that the average radius of these stars is 14 ± 2 per cent larger at a given luminosity than predicted by current evolutionary models of Dotter et al. and Baraffe et al. The same models are a reasonable match to the interferometric radii of older, magnetically inactive field M dwarfs, suggesting that the over-radius may be associated with the young, magnetically active nature of the Pleiades objects. No evidence is found for any change in this over-radius above and below the boundary marking the transition to full convection. Published evolutionary models that incorporate either the effects of magnetic inhibition of convection or the blocking of flux by dark star-spots do not individually explain the radius inflation, but a combination of the two effects might. The distribution of projected radii is consistent with the adopted hypothesis of a random spatial orientation of spin axes; strong alignments of the spin vectors into cones with an opening semi-angle <30° can be ruled out. Any plausible but weaker alignment would increase the inferred over-radius.

Crystallographic and infrared spectroscopic study of bond distances in Ln[Fe(CN)6].4H2O (Ln=lanthanide)

International Nuclear Information System (INIS)

Zhou Xianju; Wong, W.-T.; Faucher, Michele D.; Tanner, Peter A.

2008-01-01

Along with crystallographic data of Ln[Fe(CN) 6 ].4H 2 O (Ln=lanthanide), the infrared spectra are reassigned to examine bond length trends across the series of Ln. The changes in mean Ln-O, Ln-N, C≡N and Fe-C distances are discussed and the bond natures of Ln-N and Ln-O are studied by bond length linear or quadratic fitting and comparisons with relevant ionic radii. The two different C≡N bond distances have been simulated by the covalo-electrostatic model. - Graphical abstract: Crystallographic and FTIR data for Ln[Fe(CN) 6 ].4H 2 O enable the changes in Ln-O, Ln-N, C≡N and Fe-C distances to be determined and modeled across the lanthanide series

Hvad enhver kordreng skal kunne. Betragtning af motetten Ut Phebi radiis af Josquin Desprez

DEFF Research Database (Denmark)

Christoffersen, Peter Woetmann

2003-01-01

Josquin Desprez, Ut Phebi radiis, motet, prayer mode, hexachord, Ockeghem, Brumel, Isaac, Compère, sound, udtryk......Josquin Desprez, Ut Phebi radiis, motet, prayer mode, hexachord, Ockeghem, Brumel, Isaac, Compère, sound, udtryk...

Influence of piezoceramic to fused silica plate thickness on the radii of curvature of piezoelectric bimorph mirror

International Nuclear Information System (INIS)

Libu, M.; Susanth, S.; Vasanthakumari, K. G.; Dileep Kumar, C. J.; Raghu, N.

2012-01-01

Piezoelectric based bimorph mirrors (PBM) find extensive use in focusing of x-ray beams. Many optical instruments require use of PBM whose radii of curvature can be tuned precisely. The 100 mm and 300 mm PBMs were fabricated with varying piezoelectric to fused silica plate thicknesses. The radii of curvature of free standing mirrors were measured as a function of voltage and it was found to decrease with increasing voltage. For a given piezoelectric plate thickness, as the fused silica thickness increases, the radii of curvature was found to increase owing to increase in stiffness of the mirror. On the other hand, for a given fused silica plate thickness, when the piezoelectric plate thickness is increased, the radii of curvature are decreased for a given electric field, due to increase in generated force. This study brings out the influence of piezoceramic to fused silica plate thickness on the radii of curvature of PBM.

The magnetic field of the equatorial magnetotail - AMPTE/CCE observations at R less than 8.8 earth radii

Science.gov (United States)

Fairfield, D. H.; Acuna, M. H.; Zanetti, L. J.; Potemra, T. A.

1987-01-01

The MPTE/CCE magnetic field experiment has been used to obtain a quantitative evaluation of the frequency and extent of magnetic field distortion in the near-tail region at less than 8.8 earth radii. The variation of this distortion with Kp, radial distance, longitude, and near-equatorial latitude is reported. It has been found that taillike distortions from the dipole field direction may reach 80 deg near the MPTE/CE apogee of 8.8 earth radii. The Bz field component in dipole coordinates was always positive within 0.5 earth radii of the equatorial current sheet, indicating the neutral lines were never seen inside of 8.8 earth radii. Fields were most taillike near midnight and during times of high Kp. At 8.5 earth radii the equatorial field magnitude depressions were roughly half the dipole field strength of 51 nT. These depressions are larger at lesser distances, reaching -40 nT at 3.4 earth radii for Kp of 2- or less and -80 nT and Kp of 3+ and greater.

Form factors and charge radii in a quantum chromodynamics ...

Indian Academy of Sciences (India)

tic form factors and charge radii of D, Ds,B,Bs and Bc mesons in a quantum chromodynamics. (QCD)-inspired ... as pointed out in [12,13], one can expect a similar success here too. .... 0 were large and the formalism failed to account for large ...

The Effect of Phosphoric Acid Pre-etching Times on Bonding Performance and Surface Free Energy with Single-step Self-etch Adhesives.

Science.gov (United States)

Tsujimoto, A; Barkmeier, W W; Takamizawa, T; Latta, M A; Miyazaki, M

2016-01-01

The purpose of this study was to evaluate the effect of phosphoric acid pre-etching times on shear bond strength (SBS) and surface free energy (SFE) with single-step self-etch adhesives. The three single-step self-etch adhesives used were: 1) Scotchbond Universal Adhesive (3M ESPE), 2) Clearfil tri-S Bond (Kuraray Noritake Dental), and 3) G-Bond Plus (GC). Two no pre-etching groups, 1) untreated enamel and 2) enamel surfaces after ultrasonic cleaning with distilled water for 30 seconds to remove the smear layer, were prepared. There were four pre-etching groups: 1) enamel surfaces were pre-etched with phosphoric acid (Etchant, 3M ESPE) for 3 seconds, 2) enamel surfaces were pre-etched for 5 seconds, 3) enamel surfaces were pre-etched for 10 seconds, and 4) enamel surfaces were pre-etched for 15 seconds. Resin composite was bonded to the treated enamel surface to determine SBS. The SFEs of treated enamel surfaces were determined by measuring the contact angles of three test liquids. Scanning electron microscopy was used to examine the enamel surfaces and enamel-adhesive interface. The specimens with phosphoric acid pre-etching showed significantly higher SBS and SFEs than the specimens without phosphoric acid pre-etching regardless of the adhesive system used. SBS and SFEs did not increase for phosphoric acid pre-etching times over 3 seconds. There were no significant differences in SBS and SFEs between the specimens with and without a smear layer. The data suggest that phosphoric acid pre-etching of ground enamel improves the bonding performance of single-step self-etch adhesives, but these bonding properties do not increase for phosphoric acid pre-etching times over 3 seconds.

Unexpectedly large charge radii of neutron-rich calcium isotopes

CERN Document Server

Garcia Ruiz, R F; Blaum, K; Ekström, A; Frömmgen, N; Hagen, G; Hammen, M; Hebeler, K; Holt, J D; Jansen, G R; Kowalska, M; Kreim, K; Nazarewicz, W; Neugart, R; Neyens, G; Nörtershäuser, W; Papenbrock, T; Papuga, J; Schwenk, A; Simonis, J; Wendt, K A; Yordanov, D T

2016-01-01

Despite being a complex many-body system, the atomic nucleus exhibits simple structures for certain ‘magic’ numbers of protons and neutrons. The calcium chain in particular is both unique and puzzling: evidence of doubly magic features are known in 40,48Ca, and recently suggested in two radioactive isotopes, 52,54Ca. Although many properties of experimentally known calcium isotopes have been successfully described by nuclear theory, it is still a challenge to predict the evolution of their charge radii. Here we present the first measurements of the charge radii of 49,51,52Ca, obtained from laser spectroscopy experiments at ISOLDE, CERN. The experimental results are complemented by state-of-the-art theoretical calculations. The large and unexpected increase of the size of the neutron-rich calcium isotopes beyond N = 28 challenges the doubly magic nature of 52Ca and opens new intriguing questions on the evolution of nuclear sizes away from stability, which are of importance for our understanding of neutron-...

Variations of nuclear charge radii in mercury isotopes with A = 198, 199, 200, 201, 202, and 204 from x-ray isotope shifts

International Nuclear Information System (INIS)

Lee, P.L.; Boehm, F.; Hahn, A.A.

1978-01-01

The isotope shifts of atomic K x rays were measured for pairs of the six mercury isotopes with A = 198, 199, 200, 201, 202, and 204, using a curved crystal spectrometer. The changes of the nuclear charge radii were derived in terms of delta 2 > and deltaR/sub k/ and compared with optical an muonic isotope shift data. From our results, a renormalization of the optical data was obtained

Reversible conversion of valence-tautomeric copper metal-organic frameworks dependent single-crystal-to-single-crystal oxidation/reduction: a redox-switchable catalyst for C-H bonds activation reaction.

Science.gov (United States)

Huang, Chao; Wu, Jie; Song, Chuanjun; Ding, Ran; Qiao, Yan; Hou, Hongwei; Chang, Junbiao; Fan, Yaoting

2015-06-28

Upon single-crystal-to-single-crystal (SCSC) oxidation/reduction, reversible structural transformations take place between the anionic porous zeolite-like Cu(I) framework and a topologically equivalent neutral Cu(I)Cu(II) mixed-valent framework. The unique conversion behavior of the Cu(I) framework endowed it as a redox-switchable catalyst for the direct arylation of heterocycle C-H bonds.

Fitted Hanbury-Brown Twiss radii versus space-time variances in flow-dominated models

Science.gov (United States)

Frodermann, Evan; Heinz, Ulrich; Lisa, Michael Annan

2006-04-01

The inability of otherwise successful dynamical models to reproduce the Hanbury-Brown Twiss (HBT) radii extracted from two-particle correlations measured at the Relativistic Heavy Ion Collider (RHIC) is known as the RHIC HBT Puzzle. Most comparisons between models and experiment exploit the fact that for Gaussian sources the HBT radii agree with certain combinations of the space-time widths of the source that can be directly computed from the emission function without having to evaluate, at significant expense, the two-particle correlation function. We here study the validity of this approach for realistic emission function models, some of which exhibit significant deviations from simple Gaussian behavior. By Fourier transforming the emission function, we compute the two-particle correlation function, and fit it with a Gaussian to partially mimic the procedure used for measured correlation functions. We describe a novel algorithm to perform this Gaussian fit analytically. We find that for realistic hydrodynamic models the HBT radii extracted from this procedure agree better with the data than the values previously extracted from the space-time widths of the emission function. Although serious discrepancies between the calculated and the measured HBT radii remain, we show that a more apples-to-apples comparison of models with data can play an important role in any eventually successful theoretical description of RHIC HBT data.

Fitted Hanbury-Brown-Twiss radii versus space-time variances in flow-dominated models

International Nuclear Information System (INIS)

Frodermann, Evan; Heinz, Ulrich; Lisa, Michael Annan

2006-01-01

The inability of otherwise successful dynamical models to reproduce the Hanbury-Brown-Twiss (HBT) radii extracted from two-particle correlations measured at the Relativistic Heavy Ion Collider (RHIC) is known as the RHIC HBT Puzzle. Most comparisons between models and experiment exploit the fact that for Gaussian sources the HBT radii agree with certain combinations of the space-time widths of the source that can be directly computed from the emission function without having to evaluate, at significant expense, the two-particle correlation function. We here study the validity of this approach for realistic emission function models, some of which exhibit significant deviations from simple Gaussian behavior. By Fourier transforming the emission function, we compute the two-particle correlation function, and fit it with a Gaussian to partially mimic the procedure used for measured correlation functions. We describe a novel algorithm to perform this Gaussian fit analytically. We find that for realistic hydrodynamic models the HBT radii extracted from this procedure agree better with the data than the values previously extracted from the space-time widths of the emission function. Although serious discrepancies between the calculated and the measured HBT radii remain, we show that a more apples-to-apples comparison of models with data can play an important role in any eventually successful theoretical description of RHIC HBT data

Reactive bonding mediated high mass loading of individualized single-walled carbon nanotubes in an elastomeric polymer

Science.gov (United States)

Zhao, Liping; Li, Yongjin; Qiu, Jishan; You, Jichun; Dong, Wenyong; Cao, Xiaojun

2012-09-01

A reactive chemical bonding strategy was developed for the incorporation of a high mass loading of individual single-wall carbon nanotubes (SWCNTs) into an elastomeric matrix using a reactive ionic liquid as a linker. This method simultaneously prevented the agglomeration of SWCNTs and caused strong interfacial bonding, while the electronic properties of the SWCNTs remained intact. As a result, the high conductivity of the carbon nanotubes (CNTs) and the flexibility of the elastomeric matrix were retained, producing optimum electrical and mechanical properties. A composite material with a loading of 20 wt% SWCNTs was fabricated with excellent mechanical properties and a high conductivity (9500 S m-1). The method could be used to form transparent thin conductive films that could tolerate over 800 bend cycles at a bending angle of 180° while maintaining a constant sheet resistance.A reactive chemical bonding strategy was developed for the incorporation of a high mass loading of individual single-wall carbon nanotubes (SWCNTs) into an elastomeric matrix using a reactive ionic liquid as a linker. This method simultaneously prevented the agglomeration of SWCNTs and caused strong interfacial bonding, while the electronic properties of the SWCNTs remained intact. As a result, the high conductivity of the carbon nanotubes (CNTs) and the flexibility of the elastomeric matrix were retained, producing optimum electrical and mechanical properties. A composite material with a loading of 20 wt% SWCNTs was fabricated with excellent mechanical properties and a high conductivity (9500 S m-1). The method could be used to form transparent thin conductive films that could tolerate over 800 bend cycles at a bending angle of 180° while maintaining a constant sheet resistance. Electronic supplementary information (ESI) available: Conductivity test of the SEBS-SWCNTs film, transmission spectra and sheet resistance for the spin-coated SEBS-SWCNTs thin films on PET slides. See DOI: 10

Average configuration of the distant (less than 220-earth-radii) magnetotail - Initial ISEE-3 magnetic field results

Science.gov (United States)

Slavin, J. A.; Tsurutani, B. T.; Smith, E. J.; Jones, D. E.; Sibeck, D. G.

1983-01-01

Magnetic field measurements from the first two passes of the ISEE-3 GEOTAIL Mission have been used to study the structure of the trans-lunar tail. Good agreement was found between the ISEE-3 magnetopause crossings and the Explorer 33, 35 model of Howe and Binsack (1972). Neutral sheet location was well ordered by the hinged current sheet models based upon near earth measurements. Between X = -20 and -120 earth radii the radius of the tail increases by about 30 percent while the lobe field strength decreases by approximately 60 percent. Beyond X = -100 to -1200 earth radii the tail diameter and lobe field magnitude become nearly constant at terminal values of approximately 60 earth radii and 9 nT, respectively. The distance at which the tail was observed to cease flaring, 100-120 earth radii, is in close agreement with the predictions of the analytic tail model of Coroniti and Kennel (1972). Overall, the findings of this study suggest that the magnetotail retains much of its near earth structure out to X = -220 earth radii.

Effect of a functional monomer (MDP) on the enamel bond durability of single-step self-etch adhesives.

Science.gov (United States)

Tsuchiya, Kenji; Takamizawa, Toshiki; Barkmeier, Wayne W; Tsubota, Keishi; Tsujimoto, Akimasa; Berry, Thomas P; Erickson, Robert L; Latta, Mark A; Miyazaki, Masashi

2016-02-01

The present study aimed to determine the effect of the functional monomer, 10-methacryloxydecyl dihydrogen phosphate (MDP), on the enamel bond durability of single-step self-etch adhesives through integrating fatigue testing and long-term water storage. An MDP-containing self-etch adhesive, Clearfil Bond SE ONE (SE), and an experimental adhesive, MDP-free (MF), which comprised the same ingredients as SE apart from MDP, were used. Shear bond strength (SBS) and shear fatigue strength (SFS) were measured with or without phosphoric acid pre-etching. The specimens were stored in distilled water for 24 h, 6 months, or 1 yr. Although similar SBS and SFS values were obtained for SE with pre-etching and for MF after 24 h of storage in distilled water, SE with pre-etching showed higher SBS and SFS values than MF after storage in water for 6 months or 1 yr. Regardless of the pre-etching procedure, SE showed higher SBS and SFS values after 6 months of storage in distilled water than after 24 h or 1 yr. To conclude, MDP might play an important role in enhancing not only bond strength but also bond durability with respect to repeated subcritical loading after long-term water storage. © 2015 Eur J Oral Sci.

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

Directory of Open Access Journals (Sweden)

Thomas Gelbrich

2017-12-01

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

Shear bond strength of a new one-bottle dentin adhesive.

Science.gov (United States)

Swift, E J; Bayne, S C

1997-08-01

To test the shear bond strength of a new adhesive, 3M Single Bond, to dentin surfaces containing different degrees of moisture. Two commercially available one-bottle adhesives (Prime & Bond, One-Step) and a conventional three-step system (Scotchbond Multi-Purpose Plus) were included for comparison. 120 bovine teeth were embedded in acrylic and the labial surfaces were polished to 600 grit to create standardized dentin surfaces for testing. Resin composite was bonded to dentin using a gelatin capsule technique. Four adhesive systems were evaluated with three different degrees of surface moisture (moist, wet, and overwet). Shear bond strengths of adhesives to dentin were determined using a universal testing machine and analyzed by ANOVA and Tukey's post hoc tests. Single Bond had mean shear bond strengths of 19.2, 23.2 and 20.3 MPa to moist, wet, and overwet dentin, respectively. Bond strengths of the three-component system Scotchbond Multi-Purpose Plus ranged from 23.1 to 25.3 MPa, but were not significantly higher than the values for Single Bond. Prime & Bond had bond strengths similar to those of Single Bond, but One-Step had significantly lower bond strengths (P < 0.05) in the wet and overwet conditions.

Mechanical properties investigation on single-wall ZrO2 nanotubes: A finite element method with equivalent Poisson's ratio for chemical bonds

Science.gov (United States)

Yang, Xiao; Li, Huijian; Hu, Minzheng; Liu, Zeliang; Wärnå, John; Cao, Yuying; Ahuja, Rajeev; Luo, Wei

2018-04-01

A method to obtain the equivalent Poisson's ratio in chemical bonds as classical beams with finite element method was proposed from experimental data. The UFF (Universal Force Field) method was employed to calculate the elastic force constants of Zrsbnd O bonds. By applying the equivalent Poisson's ratio, the mechanical properties of single-wall ZrNTs (ZrO2 nanotubes) were investigated by finite element analysis. The nanotubes' Young's modulus (Y), Poisson's ratio (ν) of ZrNTs as function of diameters, length and chirality have been discussed, respectively. We found that the Young's modulus of single-wall ZrNTs is calculated to be between 350 and 420 GPa.

Centrality dependence of pion freeze-out radii in Pb-Pb collisions at $\\sqrt{\\mathbf{s_{NN}}}$=2.76 TeV

OpenAIRE

Adam, Jaroslav; Adamova, Dagmar; Aggarwal, Madan Mohan; Aglieri Rinella, Gianluca; Agnello, Michelangelo; Agrawal, Neelima; Ahammed, Zubayer; Ahn, Sang Un; Aimo, Ilaria; Aiola, Salvatore; Ajaz, Muhammad; Akindinov, Alexander; Alam, Sk Noor; Aleksandrov, Dmitry; Alessandro, Bruno

2015-01-01

We report on the measurement of freeze-out radii for pairs of identical-charge pions measured in Pb--Pb collisions at $\\sqrt{s_{\\rm NN}}=2.76$ TeV as a function of collision centrality and the average transverse momentum of the pair $k_{\\rm T}$. Three-dimensional sizes of the system (femtoscopic radii), as well as direction-averaged one-dimensional radii are extracted. The radii decrease with $k_{\\rm T}$, following a power-law behavior. This is qualitatively consistent with expectations from ...

One period coupon bond valuation with revised first passage time approach and the application in Indonesian corporate bond

Science.gov (United States)

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

2015-02-01

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

Centrality dependence of pion freeze-out radii in Pb-Pb collisions at $\\sqrt{\\mathbf{s_{NN}}}$=2.76 TeV

CERN Document Server

Adam, Jaroslav; Aggarwal, Madan Mohan; Aglieri Rinella, Gianluca; Agnello, Michelangelo; Agrawal, Neelima; Ahammed, Zubayer; Ahn, Sang Un; Aimo, Ilaria; Aiola, Salvatore; Ajaz, Muhammad; Akindinov, Alexander; Alam, Sk Noor; Aleksandrov, Dmitry; Alessandro, Bruno; Alexandre, Didier; Alfaro Molina, Jose Ruben; Alici, Andrea; Alkin, Anton; Millan Almaraz, Jesus Roberto; Alme, Johan; Alt, Torsten; Altinpinar, Sedat; Altsybeev, Igor; Alves Garcia Prado, Caio; Andrei, Cristian; Andronic, Anton; Anguelov, Venelin; Anielski, Jonas; Anticic, Tome; Antinori, Federico; Antonioli, Pietro; Aphecetche, Laurent Bernard; Appelshaeuser, Harald; Arcelli, Silvia; Armesto Perez, Nestor; Arnaldi, Roberta; Arsene, Ionut Cristian; Arslandok, Mesut; Audurier, Benjamin; Augustinus, Andre; Averbeck, Ralf Peter; Azmi, Mohd Danish; Bach, Matthias Jakob; Badala, Angela; Baek, Yong Wook; Bagnasco, Stefano; Bailhache, Raphaelle Marie; Bala, Renu; Baldisseri, Alberto; Baltasar Dos Santos Pedrosa, Fernando; Baral, Rama Chandra; Barbano, Anastasia Maria; Barbera, Roberto; Barile, Francesco; Barnafoldi, Gergely Gabor; Barnby, Lee Stuart; Ramillien Barret, Valerie; Bartalini, Paolo; Barth, Klaus; Bartke, Jerzy Gustaw; Bartsch, Esther; Basile, Maurizio; Bastid, Nicole; Basu, Sumit; Bathen, Bastian; Batigne, Guillaume; Batista Camejo, Arianna; Batyunya, Boris; Batzing, Paul Christoph; Bearden, Ian Gardner; Beck, Hans; Bedda, Cristina; Behera, Nirbhay Kumar; Belikov, Iouri; Bellini, Francesca; Bello Martinez, Hector; Bellwied, Rene; Belmont Iii, Ronald John; Belmont Moreno, Ernesto; Belyaev, Vladimir; Bencedi, Gyula; Beole, Stefania; Berceanu, Ionela; Bercuci, Alexandru; Berdnikov, Yaroslav; Berenyi, Daniel; Bertens, Redmer Alexander; Berzano, Dario; Betev, Latchezar; Bhasin, Anju; Bhat, Inayat Rasool; Bhati, Ashok Kumar; Bhattacharjee, Buddhadeb; Bhom, Jihyun; Bianchi, Livio; Bianchi, Nicola; Bianchin, Chiara; Bielcik, Jaroslav; Bielcikova, Jana; Bilandzic, Ante; Biswas, Rathijit; Biswas, Saikat; Bjelogrlic, Sandro; Blair, Justin Thomas; Blanco, Fernando; Blau, Dmitry; Blume, Christoph; Bock, Friederike; Bogdanov, Alexey; Boggild, Hans; Boldizsar, Laszlo; Bombara, Marek; Book, Julian Heinz; Borel, Herve; Borissov, Alexander; Borri, Marcello; Bossu, Francesco; Botta, Elena; Boettger, Stefan; Braun-Munzinger, Peter; Bregant, Marco; Breitner, Timo Gunther; Broker, Theo Alexander; Browning, Tyler Allen; Broz, Michal; Brucken, Erik Jens; Bruna, Elena; Bruno, Giuseppe Eugenio; Budnikov, Dmitry; Buesching, Henner; Bufalino, Stefania; Buncic, Predrag; Busch, Oliver; Buthelezi, Edith Zinhle; Bashir Butt, Jamila; Buxton, Jesse Thomas; Caffarri, Davide; Cai, Xu; Caines, Helen Louise; Calero Diaz, Liliet; Caliva, Alberto; Calvo Villar, Ernesto; Camerini, Paolo; Carena, Francesco; Carena, Wisla; Carnesecchi, Francesca; Castillo Castellanos, Javier Ernesto; Castro, Andrew John; Casula, Ester Anna Rita; Cavicchioli, Costanza; Ceballos Sanchez, Cesar; Cepila, Jan; Cerello, Piergiorgio; Cerkala, Jakub; Chang, Beomsu; Chapeland, Sylvain; Chartier, Marielle; Charvet, Jean-Luc Fernand; Chattopadhyay, Subhasis; Chattopadhyay, Sukalyan; Chelnokov, Volodymyr; Cherney, Michael Gerard; Cheshkov, Cvetan Valeriev; Cheynis, Brigitte; Chibante Barroso, Vasco Miguel; Dobrigkeit Chinellato, David; Chochula, Peter; Choi, Kyungeon; Chojnacki, Marek; Choudhury, Subikash; Christakoglou, Panagiotis; Christensen, Christian Holm; Christiansen, Peter; Chujo, Tatsuya; Chung, Suh-Urk; Zhang, Chunhui; Cicalo, Corrado; Cifarelli, Luisa; Cindolo, Federico; Cleymans, Jean Willy Andre; Colamaria, Fabio Filippo; Colella, Domenico; Collu, Alberto; Colocci, Manuel; Conesa Balbastre, Gustavo; Conesa Del Valle, Zaida; Connors, Megan Elizabeth; Contreras Nuno, Jesus Guillermo; Cormier, Thomas Michael; Corrales Morales, Yasser; Cortes Maldonado, Ismael; Cortese, Pietro; Cosentino, Mauro Rogerio; Costa, Filippo; Crochet, Philippe; Cruz Albino, Rigoberto; Cuautle Flores, Eleazar; Cunqueiro Mendez, Leticia; Dahms, Torsten; Dainese, Andrea; Danu, Andrea; Das, Debasish; Das, Indranil; Das, Supriya; Dash, Ajay Kumar; Dash, Sadhana; De, Sudipan; De Caro, Annalisa; De Cataldo, Giacinto; De Cuveland, Jan; De Falco, Alessandro; De Gruttola, Daniele; De Marco, Nora; De Pasquale, Salvatore; Deisting, Alexander; Deloff, Andrzej; Denes, Ervin Sandor; D'Erasmo, Ginevra; Di Bari, Domenico; Di Mauro, Antonio; Di Nezza, Pasquale; Diaz Corchero, Miguel Angel; Dietel, Thomas; Dillenseger, Pascal; Divia, Roberto; Djuvsland, Oeystein; Dobrin, Alexandru Florin; Dobrowolski, Tadeusz Antoni; Domenicis Gimenez, Diogenes; Donigus, Benjamin; Dordic, Olja; Drozhzhova, Tatiana; Dubey, Anand Kumar; Dubla, Andrea; Ducroux, Laurent; Dupieux, Pascal; Ehlers Iii, Raymond James; Elia, Domenico; Engel, Heiko; Erazmus, Barbara Ewa; Erdemir, Irem; Erhardt, Filip; Eschweiler, Dominic; Espagnon, Bruno; Estienne, Magali Danielle; Esumi, Shinichi; Eum, Jongsik; Evans, David; Evdokimov, Sergey; Eyyubova, Gyulnara; Fabbietti, Laura; Fabris, Daniela; Faivre, Julien; Fantoni, Alessandra; Fasel, Markus; Feldkamp, Linus; Felea, Daniel; Feliciello, Alessandro; Feofilov, Grigorii; Ferencei, Jozef; Fernandez Tellez, Arturo; Gonzalez Ferreiro, Elena; Ferretti, Alessandro; Festanti, Andrea; Feuillard, Victor Jose Gaston; Figiel, Jan; Araujo Silva Figueredo, Marcel; Filchagin, Sergey; Finogeev, Dmitry; Fiore, Enrichetta Maria; Fleck, Martin Gabriel; Floris, Michele; Foertsch, Siegfried Valentin; Foka, Panagiota; Fokin, Sergey; Fragiacomo, Enrico; Francescon, Andrea; Frankenfeld, Ulrich Michael; Fuchs, Ulrich; Furget, Christophe; Furs, Artur; Fusco Girard, Mario; Gaardhoeje, Jens Joergen; Gagliardi, Martino; Gago Medina, Alberto Martin; Gallio, Mauro; Gangadharan, Dhevan Raja; Ganoti, Paraskevi; Gao, Chaosong; Garabatos Cuadrado, Jose; Garcia-Solis, Edmundo Javier; Gargiulo, Corrado; Gasik, Piotr Jan; Germain, Marie; Gheata, Andrei George; Gheata, Mihaela; Ghosh, Premomoy; Ghosh, Sanjay Kumar; Gianotti, Paola; Giubellino, Paolo; Giubilato, Piero; Gladysz-Dziadus, Ewa; Glassel, Peter; Gomez Coral, Diego Mauricio; Gomez Ramirez, Andres; Gonzalez Zamora, Pedro; Gorbunov, Sergey; Gorlich, Lidia Maria; Gotovac, Sven; Grabski, Varlen; Graczykowski, Lukasz Kamil; Graham, Katie Leanne; Grelli, Alessandro; Grigoras, Alina Gabriela; Grigoras, Costin; Grigoryev, Vladislav; Grigoryan, Ara; Grigoryan, Smbat; Grynyov, Borys; Grion, Nevio; Grosse-Oetringhaus, Jan Fiete; Grossiord, Jean-Yves; Grosso, Raffaele; Guber, Fedor; Guernane, Rachid; Guerzoni, Barbara; Gulbrandsen, Kristjan Herlache; Gulkanyan, Hrant; Gunji, Taku; Gupta, Anik; Gupta, Ramni; Haake, Rudiger; Haaland, Oystein Senneset; Hadjidakis, Cynthia Marie; Haiduc, Maria; Hamagaki, Hideki; Hamar, Gergoe; Hansen, Alexander; Harris, John William; Hartmann, Helvi; Harton, Austin Vincent; Hatzifotiadou, Despina; Hayashi, Shinichi; Heckel, Stefan Thomas; Heide, Markus Ansgar; Helstrup, Haavard; Herghelegiu, Andrei Ionut; Herrera Corral, Gerardo Antonio; Hess, Benjamin Andreas; Hetland, Kristin Fanebust; Hilden, Timo Eero; Hillemanns, Hartmut; Hippolyte, Boris; Hosokawa, Ritsuya; Hristov, Peter Zahariev; Huang, Meidana; Humanic, Thomas; Hussain, Nur; Hussain, Tahir; Hutter, Dirk; Hwang, Dae Sung; Ilkaev, Radiy; Ilkiv, Iryna; Inaba, Motoi; Ippolitov, Mikhail; Irfan, Muhammad; Ivanov, Marian; Ivanov, Vladimir; Izucheev, Vladimir; Jacobs, Peter Martin; Jadlovska, Slavka; Jahnke, Cristiane; Jang, Haeng Jin; Janik, Malgorzata Anna; Pahula Hewage, Sandun; Jena, Chitrasen; Jena, Satyajit; Jimenez Bustamante, Raul Tonatiuh; Jones, Peter Graham; Jung, Hyungtaik; Jusko, Anton; Kalinak, Peter; Kalweit, Alexander Philipp; Kamin, Jason Adrian; Kang, Ju Hwan; Kaplin, Vladimir; Kar, Somnath; Karasu Uysal, Ayben; Karavichev, Oleg; Karavicheva, Tatiana; Karayan, Lilit; Karpechev, Evgeny; Kebschull, Udo Wolfgang; Keidel, Ralf; Keijdener, Darius Laurens; Keil, Markus; Khan, Kamal; Khan, Mohammed Mohisin; Khan, Palash; Khan, Shuaib Ahmad; Khanzadeev, Alexei; Kharlov, Yury; Kileng, Bjarte; Kim, Beomkyu; Kim, Do Won; Kim, Dong Jo; Kim, Hyeonjoong; Kim, Jinsook; Kim, Mimae; Kim, Minwoo; Kim, Se Yong; Kim, Taesoo; Kirsch, Stefan; Kisel, Ivan; Kiselev, Sergey; Kisiel, Adam Ryszard; Kiss, Gabor; Klay, Jennifer Lynn; Klein, Carsten; Klein, Jochen; Klein-Boesing, Christian; Kluge, Alexander; Knichel, Michael Linus; Knospe, Anders Garritt; Kobayashi, Taiyo; Kobdaj, Chinorat; Kofarago, Monika; Kollegger, Thorsten; Kolozhvari, Anatoly; Kondratev, Valerii; Kondratyeva, Natalia; Kondratyuk, Evgeny; Konevskikh, Artem; Kopcik, Michal; Kour, Mandeep; Kouzinopoulos, Charalampos; Kovalenko, Oleksandr; Kovalenko, Vladimir; Kowalski, Marek; Koyithatta Meethaleveedu, Greeshma; Kral, Jiri; Kralik, Ivan; Kravcakova, Adela; Krelina, Michal; Kretz, Matthias; Krivda, Marian; Krizek, Filip; Kryshen, Evgeny; Krzewicki, Mikolaj; Kubera, Andrew Michael; Kucera, Vit; Kugathasan, Thanushan; Kuhn, Christian Claude; Kuijer, Paulus Gerardus; Kulakov, Igor; Kumar, Ajay; Kumar, Jitendra; Lokesh, Kumar; Kurashvili, Podist; Kurepin, Alexander; Kurepin, Alexey; Kuryakin, Alexey; Kushpil, Svetlana; Kweon, Min Jung; Kwon, Youngil; La Pointe, Sarah Louise; La Rocca, Paola; Lagana Fernandes, Caio; Lakomov, Igor; Langoy, Rune; Lara Martinez, Camilo Ernesto; Lardeux, Antoine Xavier; Lattuca, Alessandra; Laudi, Elisa; Lea, Ramona; Leardini, Lucia; Lee, Graham Richard; Lee, Seongjoo; Legrand, Iosif; Lehas, Fatiha; Lemmon, Roy Crawford; Lenti, Vito; Leogrande, Emilia; Leon Monzon, Ildefonso; Leoncino, Marco; Levai, Peter; Li, Shuang; Li, Xiaomei; Lien, Jorgen Andre; Lietava, Roman; Lindal, Svein; Lindenstruth, Volker; Lippmann, Christian; Lisa, Michael Annan; Ljunggren, Hans Martin; Lodato, Davide Francesco; Lonne, Per-Ivar; Loginov, Vitaly; Loizides, Constantinos; Lopez, Xavier Bernard; Lopez Torres, Ernesto; Lowe, Andrew John; Luettig, Philipp Johannes; Lunardon, Marcello; Luparello, Grazia; Ferreira Natal Da Luz, Pedro Hugo; Maevskaya, Alla; Mager, Magnus; Mahajan, Sanjay; Mahmood, Sohail Musa; Maire, Antonin; Majka, Richard Daniel; Malaev, Mikhail; Maldonado Cervantes, Ivonne Alicia; Malinina, Liudmila; Mal'Kevich, Dmitry; Malzacher, Peter; Mamonov, Alexander; Manko, Vladislav; Manso, Franck; Manzari, Vito; Marchisone, Massimiliano; Mares, Jiri; Margagliotti, Giacomo Vito; Margotti, Anselmo; Margutti, Jacopo; Marin, Ana Maria; Markert, Christina; Marquard, Marco; Martin, Nicole Alice; Martin Blanco, Javier; Martinengo, Paolo; Martinez Hernandez, Mario Ivan; Martinez-Garcia, Gines; Martinez Pedreira, Miguel; Martynov, Yevgen; Mas, Alexis Jean-Michel; Masciocchi, Silvia; Masera, Massimo; Masoni, Alberto; Massacrier, Laure Marie; Mastroserio, Annalisa; Masui, Hiroshi; Matyja, Adam Tomasz; Mayer, Christoph; Mazer, Joel Anthony; Mazzoni, Alessandra Maria; Mcdonald, Daniel; Meddi, Franco; Melikyan, Yuri; Menchaca-Rocha, Arturo Alejandro; Meninno, Elisa; Mercado-Perez, Jorge; Meres, Michal; Miake, Yasuo; Mieskolainen, Matti Mikael; Mikhaylov, Konstantin; Milano, Leonardo; Milosevic, Jovan; Minervini, Lazzaro Manlio; Mischke, Andre; Mishra, Aditya Nath; Miskowiec, Dariusz Czeslaw; Mitra, Jubin; Mitu, Ciprian Mihai; Mohammadi, Naghmeh; Mohanty, Bedangadas; Molnar, Levente; Montano Zetina, Luis Manuel; Montes Prado, Esther; Morando, Maurizio; Moreira De Godoy, Denise Aparecida; Moretto, Sandra; Morreale, Astrid; Morsch, Andreas; Muccifora, Valeria; Mudnic, Eugen; Muhlheim, Daniel Michael; Muhuri, Sanjib; Mukherjee, Maitreyee; Mulligan, James Declan; Gameiro Munhoz, Marcelo; Murray, Sean; Musa, Luciano; Musinsky, Jan; Nandi, Basanta Kumar; Nania, Rosario; Nappi, Eugenio; Naru, Muhammad Umair; Nattrass, Christine; Nayak, Kishora; Nayak, Tapan Kumar; Nazarenko, Sergey; Nedosekin, Alexander; Nellen, Lukas; Ng, Fabian; Nicassio, Maria; Niculescu, Mihai; Niedziela, Jeremi; Nielsen, Borge Svane; Nikolaev, Sergey; Nikulin, Sergey; Nikulin, Vladimir; Noferini, Francesco; Nomokonov, Petr; Nooren, Gerardus; Cabanillas Noris, Juan Carlos; Norman, Jaime; Nyanin, Alexander; Nystrand, Joakim Ingemar; Oeschler, Helmut Oskar; Oh, Saehanseul; Oh, Sun Kun; Ohlson, Alice Elisabeth; Okatan, Ali; Okubo, Tsubasa; Olah, Laszlo; Oleniacz, Janusz; Oliveira Da Silva, Antonio Carlos; Oliver, Michael Henry; Onderwaater, Jacobus; Oppedisano, Chiara; Orava, Risto; Ortiz Velasquez, Antonio; Oskarsson, Anders Nils Erik; Otwinowski, Jacek Tomasz; Oyama, Ken; Ozdemir, Mahmut; Pachmayer, Yvonne Chiara; Pagano, Paola; Paic, Guy; Pajares Vales, Carlos; Pal, Susanta Kumar; Pan, Jinjin; Pandey, Ashutosh Kumar; Pant, Divyash; Papcun, Peter; Papikyan, Vardanush; Pappalardo, Giuseppe; Pareek, Pooja; Park, Woojin; Parmar, Sonia; Passfeld, Annika; Paticchio, Vincenzo; Patra, Rajendra Nath; Paul, Biswarup; Peitzmann, Thomas; Pereira Da Costa, Hugo Denis Antonio; Pereira De Oliveira Filho, Elienos; Peresunko, Dmitry Yurevich; Perez Lara, Carlos Eugenio; Perez Lezama, Edgar; Peskov, Vladimir; Pestov, Yury; Petracek, Vojtech; Petrov, Viacheslav; Petrovici, Mihai; Petta, Catia; Piano, Stefano; Pikna, Miroslav; Pillot, Philippe; Pinazza, Ombretta; Pinsky, Lawrence; Piyarathna, Danthasinghe; Ploskon, Mateusz Andrzej; Planinic, Mirko; Pluta, Jan Marian; Pochybova, Sona; Podesta Lerma, Pedro Luis Manuel; Poghosyan, Martin; Polishchuk, Boris; Poljak, Nikola; Poonsawat, Wanchaloem; Pop, Amalia; Porteboeuf, Sarah Julie; Porter, R Jefferson; Pospisil, Jan; Prasad, Sidharth Kumar; Preghenella, Roberto; Prino, Francesco; Pruneau, Claude Andre; Pshenichnov, Igor; Puccio, Maximiliano; Puddu, Giovanna; Pujahari, Prabhat Ranjan; Punin, Valery; Putschke, Jorn Henning; Qvigstad, Henrik; Rachevski, Alexandre; Raha, Sibaji; Rajput, Sonia; Rak, Jan; Rakotozafindrabe, Andry Malala; Ramello, Luciano; Raniwala, Rashmi; Raniwala, Sudhir; Rasanen, Sami Sakari; Rascanu, Bogdan Theodor; Rathee, Deepika; Read, Kenneth Francis; Real, Jean-Sebastien; Redlich, Krzysztof; Reed, Rosi Jan; Rehman, Attiq Ur; Reichelt, Patrick Simon; Reidt, Felix; Ren, Xiaowen; Renfordt, Rainer Arno Ernst; Reolon, Anna Rita; Reshetin, Andrey; Rettig, Felix Vincenz; Revol, Jean-Pierre; Reygers, Klaus Johannes; Riabov, Viktor; Ricci, Renato Angelo; Richert, Tuva Ora Herenui; Richter, Matthias Rudolph; Riedler, Petra; Riegler, Werner; Riggi, Francesco; Ristea, Catalin-Lucian; Rivetti, Angelo; Rocco, Elena; Rodriguez Cahuantzi, Mario; Rodriguez Manso, Alis; Roeed, Ketil; Rogochaya, Elena; Rohr, David Michael; Roehrich, Dieter; Romita, Rosa; Ronchetti, Federico; Ronflette, Lucile; Rosnet, Philippe; Rossi, Andrea; Roukoutakis, Filimon; Roy, Ankhi; Roy, Christelle Sophie; Roy, Pradip Kumar; Rubio Montero, Antonio Juan; Rui, Rinaldo; Russo, Riccardo; Ryabinkin, Evgeny; Ryabov, Yury; Rybicki, Andrzej; Sadovskiy, Sergey; Safarik, Karel; Sahlmuller, Baldo; Sahoo, Pragati; Sahoo, Raghunath; Sahoo, Sarita; Sahu, Pradip Kumar; Saini, Jogender; Sakai, Shingo; Saleh, Mohammad Ahmad; Salgado Lopez, Carlos Alberto; Salzwedel, Jai Samuel Nielsen; Sambyal, Sanjeev Singh; Samsonov, Vladimir; Sanchez Castro, Xitzel; Sandor, Ladislav; Sandoval, Andres; Sano, Masato; Sarkar, Debojit; Scapparone, Eugenio; Scarlassara, Fernando; Scharenberg, Rolf Paul; Schiaua, Claudiu Cornel; Schicker, Rainer Martin; Schmidt, Christian Joachim; Schmidt, Hans Rudolf; Schuchmann, Simone; Schukraft, Jurgen; Schulc, Martin; Schuster, Tim Robin; Schutz, Yves Roland; Schwarz, Kilian Eberhard; Schweda, Kai Oliver; Scioli, Gilda; Scomparin, Enrico; Scott, Rebecca Michelle; Seger, Janet Elizabeth; Sekiguchi, Yuko; Sekihata, Daiki; Selyuzhenkov, Ilya; Senosi, Kgotlaesele; Seo, Jeewon; Serradilla Rodriguez, Eulogio; Sevcenco, Adrian; Shabanov, Arseniy; Shabetai, Alexandre; Shadura, Oksana; Shahoyan, Ruben; Shangaraev, Artem; Sharma, Ankita; Sharma, Mona; Sharma, Monika; Sharma, Natasha; Shigaki, Kenta; Shtejer Diaz, Katherin; Sibiryak, Yury; Siddhanta, Sabyasachi; Sielewicz, Krzysztof Marek; Siemiarczuk, Teodor; Silvermyr, David Olle Rickard; Silvestre, Catherine Micaela; Simatovic, Goran; Simonetti, Giuseppe; Singaraju, Rama Narayana; Singh, Ranbir; Singha, Subhash; Singhal, Vikas; Sinha, Bikash; Sarkar - Sinha, Tinku; Sitar, Branislav; Sitta, Mario; Skaali, Bernhard; Slupecki, Maciej; Smirnov, Nikolai; Snellings, Raimond; Snellman, Tomas Wilhelm; Soegaard, Carsten; Soltz, Ron Ariel; Song, Jihye; Song, Myunggeun; Song, Zixuan; Soramel, Francesca; Sorensen, Soren Pontoppidan; Spacek, Michal; Spiriti, Eleuterio; Sputowska, Iwona Anna; Spyropoulou-Stassinaki, Martha; Srivastava, Brijesh Kumar; Stachel, Johanna; Stan, Ionel; Stefanek, Grzegorz; Steinpreis, Matthew Donald; Stenlund, Evert Anders; Steyn, Gideon Francois; Stiller, Johannes Hendrik; Stocco, Diego; Strmen, Peter; Alarcon Do Passo Suaide, Alexandre; Sugitate, Toru; Suire, Christophe Pierre; Suleymanov, Mais Kazim Oglu; Sultanov, Rishat; Sumbera, Michal; Symons, Timothy; Szabo, Alexander; Szanto De Toledo, Alejandro; Szarka, Imrich; Szczepankiewicz, Adam; Szymanski, Maciej Pawel; Takahashi, Jun; Tambave, Ganesh Jagannath; Tanaka, Naoto; Tangaro, Marco-Antonio; Tapia Takaki, Daniel Jesus; Tarantola Peloni, Attilio; Tarhini, Mohamad; Tariq, Mohammad; Tarzila, Madalina-Gabriela; Tauro, Arturo; Tejeda Munoz, Guillermo; Telesca, Adriana; Terasaki, Kohei; Terrevoli, Cristina; Teyssier, Boris; Thaeder, Jochen Mathias; Thomas, Deepa; Tieulent, Raphael Noel; Timmins, Anthony Robert; Toia, Alberica; Trogolo, Stefano; Trubnikov, Victor; Trzaska, Wladyslaw Henryk; Tsuji, Tomoya; Tumkin, Alexandr; Turrisi, Rosario; Tveter, Trine Spedstad; Ullaland, Kjetil; Uras, Antonio; Usai, Gianluca; Utrobicic, Antonija; Vajzer, Michal; Vala, Martin; Valencia Palomo, Lizardo; Vallero, Sara; Van Der Maarel, Jasper; Van Hoorne, Jacobus Willem; Van Leeuwen, Marco; Vanat, Tomas; Vande Vyvre, Pierre; Varga, Dezso; Diozcora Vargas Trevino, Aurora; Vargyas, Marton; Varma, Raghava; Vasileiou, Maria; Vasiliev, Andrey; Vauthier, Astrid; Vechernin, Vladimir; Veen, Annelies Marianne; Veldhoen, Misha; Velure, Arild; Venaruzzo, Massimo; Vercellin, Ermanno; Vergara Limon, Sergio; Vernet, Renaud; Verweij, Marta; Vickovic, Linda; Viesti, Giuseppe; Viinikainen, Jussi Samuli; Vilakazi, Zabulon; Villalobos Baillie, Orlando; Vinogradov, Alexander; Vinogradov, Leonid; Vinogradov, Yury; Virgili, Tiziano; Vislavicius, Vytautas; Viyogi, Yogendra; Vodopyanov, Alexander; Volkl, Martin Andreas; Voloshin, Kirill; Voloshin, Sergey; Volpe, Giacomo; Von Haller, Barthelemy; Vorobyev, Ivan; Vranic, Danilo; Vrlakova, Janka; Vulpescu, Bogdan; Vyushin, Alexey; Wagner, Boris; Wagner, Jan; Wang, Hongkai; Wang, Mengliang; Wang, Yifei; Watanabe, Daisuke; Watanabe, Yosuke; Weber, Michael; Weber, Steffen Georg; Wessels, Johannes Peter; Westerhoff, Uwe; Wiechula, Jens; Wikne, Jon; Wilde, Martin Rudolf; Wilk, Grzegorz Andrzej; Wilkinson, Jeremy John; Williams, Crispin; Windelband, Bernd Stefan; Winn, Michael Andreas; Yaldo, Chris G; Yang, Hongyan; Yang, Ping; Yano, Satoshi; Yin, Zhongbao; Yokoyama, Hiroki; Yoo, In-Kwon; Yurchenko, Volodymyr; Yushmanov, Igor; Zaborowska, Anna; Zaccolo, Valentina; Zaman, Ali; Zampolli, Chiara; Correia Zanoli, Henrique Jose; Zaporozhets, Sergey; Zardoshti, Nima; Zarochentsev, Andrey; Zavada, Petr; Zavyalov, Nikolay; Zbroszczyk, Hanna Paulina; Zgura, Sorin Ion; Zhalov, Mikhail; Zhang, Haitao; Zhang, Xiaoming; Zhang, Yonghong; Zhao, Chengxin; Zhigareva, Natalia; Zhou, Daicui; Zhou, You; Zhou, Zhuo; Zhu, Hongsheng; Zhu, Jianhui; Zhu, Xiangrong; Zichichi, Antonino; Zimmermann, Alice; Zimmermann, Markus Bernhard; Zinovjev, Gennady; Zyzak, Maksym

2016-02-04

We report on the measurement of freeze-out radii for pairs of identical-charge pions measured in Pb--Pb collisions at $\\sqrt{s_{\\rm NN}}=2.76$ TeV as a function of collision centrality and the average transverse momentum of the pair $k_{\\rm T}$. Three-dimensional sizes of the system (femtoscopic radii), as well as direction-averaged one-dimensional radii are extracted. The radii decrease with $k_{\\rm T}$, following a power-law behavior. This is qualitatively consistent with expectations from a collectively expanding system, produced in hydrodynamic calculations. The radii also scale linearly with $\\left^{1/3}$. This behaviour is compared to world data on femtoscopic radii in heavy-ion collisions. While the dependence is qualitatively similar to results at smaller $\\sqrt{s_{\\rm NN}}$, a decrease in the $R_{\\rm out}/R_{\\rm side}$ ratio is seen, which is in qualitative agreement with specific predictions from hydrodynamic models. The results provide further evidence for the production of a collective, strongly c...

Comparison of shear bond strength between unfilled resin to dry enamel and dentin bonding to moist and dry enamel

Directory of Open Access Journals (Sweden)

Yasini E.

2005-05-01

Full Text Available Statement of Problem: The use of dentine bondings on enamel and dentin in total etch protocols has recently become popular. Unfilled resin is hydrophobic and dentin bonding is hydrophilic in nature. This chemical difference could be effective in enamel bonding process. Purpose: The aim of this study was to compare the shear bond strength of unfilled resin to dry enamel and dentin bonding to dry and moist enamel. Materials and Methods: In this experimental study, a total of 30 incisor teeth were used. The specimens were randomly assigned to three groups of 10. 37% phosphoric acid etchant was applied to the enamel surfaces in each group for 15 seconds, rinsed with water for 20 seconds and dried for 20 seconds with compressed air in groups one and two. After conditioning, group 1 received unfilled resin (Margin Bond, Colten and group 2 received dentin bonding (Single Bond, 3M and in group 3 after conditioning and rinsing with water, a layer of dentin bonding (Single Bond was applied on wet enamel. The enamel and dentin bonding were light cured for 20 seconds. A ring mold 3.5 mm in diameter and 2 mm height was placed over the specimens to receive the composite filling material (Z100, 3M. The composite was cured for 40 seconds. The specimens were thermocycled and shear bond strengths were determined using an Instron Universal Testing Machine. The findings were analyzed by ANOVA One-Way and Tukey HSD tests. Results: Shear bond strength of dentin bonding to dry enamel was significantly less than unfilled resin to dry enamel (P<0.05. There was no significant difference between the bond strength of dentin bonding to moist and dry enamel. In addition bond strength of dentin bonding to wet enamel was not significantly different from unfilled resin to dry enamel. Conclusion: Based on the findings of this study, it is suggested that enamel surface should remain slightly moist after etching before bonding with single bond but when using unfilled resin, the

Examination of hydrogen-bonding interactions between dissolved solutes and alkylbenzene solvents based on Abraham model correlations derived from measured enthalpies of solvation

Energy Technology Data Exchange (ETDEWEB)

Varfolomeev, Mikhail A.; Rakipov, Ilnaz T. [Chemical Institute, Kazan Federal University, Kremlevskaya 18, Kazan 420008 (Russian Federation); Acree, William E., E-mail: acree@unt.edu [Department of Chemistry, 1155 Union Circle # 305070, University of North Texas, Denton, TX 76203-5017 (United States); Brumfield, Michela [Department of Chemistry, 1155 Union Circle # 305070, University of North Texas, Denton, TX 76203-5017 (United States); Abraham, Michael H. [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom)

2014-10-20

Highlights: • Enthalpies of solution measured for 48 solutes dissolved in mesitylene. • Enthalpies of solution measured for 81 solutes dissolved in p-xylene. • Abraham model correlations derived for enthalpies of solvation of solutes in mesitylene. • Abraham model correlations derived for enthalpies of solvation of solutes in p-xylene. • Hydrogen-bonding enthalpies reported for interactions of aromatic hydrocarbons with hydrogen-bond acidic solutes. - Abstract: Enthalpies of solution at infinite dilution of 48 organic solutes in mesitylene and 81 organic solutes in p-xylene were measured using isothermal solution calorimeter. Enthalpies of solvation for 92 organic vapors and gaseous solutes in mesitylene and for 130 gaseous compounds in p-xylene were determined from the experimental and literature data. Abraham model correlations are determined from the experimental enthalpy of solvation data. The derived correlations describe the experimental gas-to-mesitylene and gas-to-p-xylene solvation enthalpies to within average standard deviations of 1.87 kJ mol{sup −1} and 2.08 kJ mol{sup −1}, respectively. Enthalpies of X-H⋯π (X-O, N, and C) hydrogen bond formation of proton donor solutes (alcohols, amines, chlorinated hydrocarbons etc.) with mesitylene and p-xylene were calculated based on the Abraham solvation equation. Obtained values are in good agreement with the results determined using conventional methods.

Photoinduced electron transfer in singly labeled thiouredopyrenetrisulfonate azurin derivatives

DEFF Research Database (Denmark)

Borovok, N; Kotlyar, A B; Pecht, I

1999-01-01

efficiency. TUPS derivatives of azurin, singly labeled at specific lysine residues, were prepared and purified to homogeneity by ion exchange HPLC. Transient absorption spectroscopy was used to directly monitor the rates of the electron transfer reaction from the photoexcited triplet state of TUPS to Cu......A novel method for the initiation of intramolecular electron transfer reactions in azurin is reported. The method is based on laser photoexcitation of covalently attached thiouredopyrenetrisulfonate (TUPS), the reaction that generates the low potential triplet state of the dye with high quantum......(II) and the back reaction from Cu(I) to the oxidized dye. For all singly labeled derivatives, the rate constants of copper ion reduction were one or two orders of magnitude larger than for its reoxidation, consistent with the larger thermodynamic driving force for the former process. Using 3-D coordinates...

Reanalysis of the radii of the Benchmark eclipsing binary V578 Mon

International Nuclear Information System (INIS)

Garcia, E. V.; Stassun, Keivan G.; Torres, Guillermo

2013-01-01

V578 Mon is an eclipsing binary system in which both stars have masses above 10 M ☉ determined with an accuracy better than 3%. It is one of only five such massive eclipsing binaries known that also possess eccentric orbits and measured apsidal motions, thus making it an important benchmark for theoretical stellar evolution models. However, recently reported determinations of the radii of V578 Mon differ significantly from previously reported values. We reanalyze the published data for V578 Mon and trace the discrepancy to the use of an incorrect formulation for the stellar potentials in the most recent analysis. Here we report corrected radii for this important benchmark eclipsing binary.

Sub-coulomb transfer method of a nucleon for measure orbital radii

International Nuclear Information System (INIS)

Aguilera R, E.F.; Murillo, G.; Ramirez, J.; Avila, O.

1986-04-01

The neutron transfer method is revised to measure neutron orbital radii and possible interest systems to apply it are determined. Its were carried out DWBA preliminary calculations for the system 209 Bi(d,t) 208 Bi. (Author)

Spectroscopic studies of the intramolecular hydrogen bonding in o-hydroxy Schiff bases, derived from diaminomaleonitrile, and their deprotonation reaction products

Science.gov (United States)

Szady-Chełmieniecka, Anna; Kołodziej, Beata; Morawiak, Maja; Kamieński, Bohdan; Schilf, Wojciech

2018-01-01

The structural study of five Schiff bases derived from diaminomaleonitrile (DAMN) and 2-hydroxy carbonyl compounds was performed using 1H, 13C and 15N NMR methods in solution and in the solid state as well. ATR-FTIR and X-Ray spectroscopies were used for confirmation of the results obtained by NMR method. The imine obtained from DAMN and benzaldehyde was synthesized as a model compound which lacks intramolecular hydrogen bond. Deprotonation of all synthesized compounds was done by treating with tetramethylguanidine (TMG). NMR data revealed that salicylidene Schiff bases in DMSO solution exist as OH forms without intramolecular hydrogen bonds and independent on the substituents in aromatic ring. In the case of 2-hydroxy naphthyl derivative, the OH proton is engaged into weak intramolecular hydrogen bond. Two of imines (salDAMN and 5-BrsalDAMN) exist in DMSO solution as equilibrium mixtures of two isomers (A and B). The structures of equilibrium mixture in the solid state have been studied by NMR, ATR-FTIR and X-Ray methods. The deprotonation of three studied compounds (salDAMN, 5-BrsalDAMN, and 5-CH3salDAMN) proceeded in two different ways: deprotonation of oxygen atom (X form) or of nitrogen atom of free primary amine group of DAMN moiety (Y form). For 5-NO2salDAMN and naphDAMN only one form (X) was observed.

Vapour pressures of 1-methyl derivatives of benzimidazole, pyrazole and indole. The energy of the intermolecular hydrogen bond N-H⋯N

International Nuclear Information System (INIS)

Almeida, Ana R.R.P.; Monte, Manuel J.S.

2014-01-01

Highlights: • Vapour pressures of 1-methyl derivatives of benzimidazole, pyrazole and indole. • Enthalpies, entropies and Gibbs free energies of sublimation/vaporisation were derived. • Temperatures and enthalpies of fusion were determined. • Energy of the intermolecular hydrogen bond N-H⋯N was estimated. - Abstract: The vapour pressures of the liquid phase of 1-methylpyrazole, 1-methylbenzimidazole and 1-methylindole were measured over the temperature ranges (253.9 to 293.3) K, (303.2 to 372.5) K, and (268.6 to 341.9) K, respectively, using a static method. The vapour pressures of the crystalline phase of the two latter compounds were also measured at temperatures between (301.2 to 328.9) K and (267.6 to 275.5) K, respectively. The results obtained enabled the determination of the standard molar enthalpies and entropies of sublimation and of vaporisation at the mean temperatures of the measurements and at T = 298.15 K. The temperatures and molar enthalpies of fusion were determined using differential scanning calorimetry. The enthalpies of the intermolecular hydrogen bonds N-H⋯N in the crystalline phase of benzimidazole and pyrazole were determined and compared with the result previously determined for the energy of the intermolecular hydrogen bond in crystalline imidazole

Tunable GLUT-Hexose Binding and Transport via Modulation of Hexose C-3 Hydrogen-Bonding Capabilities.

Science.gov (United States)

Kumar Kondapi, Venkata Pavan; Soueidan, Olivier-Mohamad; Cheeseman, Christopher I; West, Frederick G

2017-06-12

The importance of the hydrogen bonding interactions in the GLUT-hexose binding process (GLUT=hexose transporter) has been demonstrated by studying the binding of structurally modified d-fructose analogues to GLUTs, and in one case its transport into cells. The presence of a hydrogen bond donor at the C-3 position of 2,5-anhydro-d-mannitol derivatives is essential for effective binding to GLUT5 and transport into tumor cells. Surprisingly, installation of a group that can function only as a hydrogen bond acceptor at C-3 resulted in selective recognition by GLUT1 rather than GLUT5. A fluorescently labelled analogue clearly showed GLUT-mediated transport and low efflux properties of the probe. This study reveals that a single positional modification of a 2,5-anhydro-d-mannitol derivative is sufficient to switch its binding preference from GLUT5 to GLUT1, and uncovers general scaffolds that are suitable for the potential selective delivery of molecular payloads into tumor cells via GLUT transport machinery. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Study of Biological Pigments by Single Specimen Derivative Spectrophotometry

Science.gov (United States)

Goldstein, Jack M.

1970-01-01

The single specimen derivative (SSD) method provides an absolute absorption spectrum of a substance in the absence of a suitable reference. Both a reference and a measuring monochromatic beam pass through a single sample, and the specimen itself acts as its own reference. The two monochromatic beams maintain a fixed wavelength difference upon scanning, and the difference in absorbance of the two beams is determined. Thus, the resulting spectrum represents the first derivative of the conventional type absorption spectrum. Tissues and cell fractions have been examined at room and liquid N2 temperature and chromophoric molecules such as the mitochondrial cytochromes and blood pigments have been detectable in low concentrations. In the case of isolated cellular components, the observed effects of substrates and inhibitors confirm similar studies by conventional spectrophotometry. The extension of the SSD concept to the microscopic level has permitted the study of the tissue compartmentalization and function of cytochromes and other pigments within layered tissue. PMID:4392452

Variation of diffusivity with the cation radii in molten salts of ...

Indian Academy of Sciences (India)

Abstract. A molecular dynamics study of the dependence of diffusivity of the cation on ionic radii in molten. AgI is reported. ... potential) to carry out molecular dynamics simulations on α-AgI. ..... There is no clustering of these ions. The anionic.

Global-Local Finite Element Analysis of Bonded Single-Lap Joints

Science.gov (United States)

Kilic, Bahattin; Madenci, Erdogan; Ambur, Damodar R.

2004-01-01

Adhesively bonded lap joints involve dissimilar material junctions and sharp changes in geometry, possibly leading to premature failure. Although the finite element method is well suited to model the bonded lap joints, traditional finite elements are incapable of correctly resolving the stress state at junctions of dissimilar materials because of the unbounded nature of the stresses. In order to facilitate the use of bonded lap joints in future structures, this study presents a finite element technique utilizing a global (special) element coupled with traditional elements. The global element includes the singular behavior at the junction of dissimilar materials with or without traction-free surfaces.

Shear bond strength of self-etch and total-etch bonding systems at different dentin depths

Directory of Open Access Journals (Sweden)

Ana Carolina Maito Villela-Rosa

2011-04-01

Full Text Available The purpose of this study was to evaluate the dentin shear bond strength of four adhesive systems (Adper Single Bond 2, Adper Prompt L-Pop, Magic Bond DE and Self Etch Bond in regards to buccal and lingual surfaces and dentin depth. Forty extracted third molars had roots removed and crowns bisected in the mesiodistal direction. The buccal and lingual surfaces were fixed in a PVC/acrylic resin ring and were divided into buccal and lingual groups assigned to each selected adhesive. The same specimens prepared for the evaluation of superficial dentin shear resistance were used to evaluate the different depths of dentin. The specimens were identified and abraded at depths of 0.5, 1.0, 1.5 and 2.0 mm. Each depth was evaluated by ISO TR 11405 using an EMIC-2000 machine regulated at 0.5 mm/min with a 200 Kgf load cell. We performed statistical analyses on the results (ANOVA, Tukey and Scheffé tests. Data revealed statistical differences (p < 0.01 in the adhesive and depth variation as well as adhesive/depth interactions. The Adper Single Bond 2 demonstrated the highest mean values of shear bond strength. The Prompt L-Pop product, a self-etching adhesive, revealed higher mean values compared with Magic Bond DE and Self Etch Bond adhesives, a total and self-etching adhesive respectively. It may be concluded that the shear bond strength of dentin is dependent on material (adhesive system, substrate depth and adhesive/depth interaction.

Bonding Durability of Four Adhesive Systems

Directory of Open Access Journals (Sweden)

Leila Atash Biz Yeganeh

2016-04-01

Full Text Available 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 (P<0.05.Results: Single Bond yielded the highest and ABSE yielded the lowest bond strength at one day and six months. Short-term bond strength of SBMP and CSEB was similar. After six months, a significant decrease in bond strength was observed in ABSE and SBMP groups. At one day, ABSE showed the highest microleakage at the occlusal margin; however, at the gingival margin, there was no significant difference among groups. Long-term microleakage of all groups at the occlusal margins was similar, whilst gingival margins of SBMP and SB showed significantly higher microleakage.Conclusion: The highest MTBS and favorable sealability were obtained by Clearfil SE bond. Water storage had no effect on microleakage of self-etch adhesives at the gingival margin or MTBS of CSEB and SB. 

Contribution of single-strand breaks and alkali-labile bonds to the loss of infectivity of γ-irradiated phiX174 RF-DNA in E. coli cells mutant in various repair functions

International Nuclear Information System (INIS)

McKee, R.H.

1975-01-01

Twenty-one radiation sensitive mutants have been examined for their capacity to support gamma-irradiated phiX174 RF-DNA. The survival of phiX174 RF-DNA was reduced in essentially all of the sensitive mutants. The irradiated phiX174 RF-DNA was then separated into populations containing either single-strand breaks or alkali-labile bonds to examine the capacity of the mutants to repair each of the classes of lesions. It was found that all E. coli strains are unable to repair 22 percent of the single-strand breaks and all sensitive mutants are unable to repair an additional 10 percent of the breaks. All the repair functions examined are involved in single-strand break repair and none are more or less necessary than any of the others. PhiX174 RF-DNA is also inactivated by alkali-labile bonds. In the normal strains the inactivation efficiency is 0.16 lethal events per lesion with a threshold dose of 15 to 20 krads. The mutants are divided into two classes by their sensitivity to alkali-labile bonds. Both classes of mutants are also inactivated by alkali-labile bonds with efficiencies of about 0.17 and 0.29 lethal events per lesion, respectively. It is proposed that the differences seen in survival curves of phiX174 measured in the sensitive mutants is due to this difference. Although in normal cells the efficiency of inactivation of phiX174 by single-strand breaks is 50 percent greater than by alkali-labile bonds, alkali-labile bonds are produced at approximately twice the rate of single-strand breaks so alkali-labile bonds account for about 61 percent of the overall inactivation. In the mutants of least sensitivity alkali-labile bonds account for about 54 percent of the inactivating events and in the most sensitive about 67 percent

Crystallinity and the effect of ionizing radiation in polyethylene. V. Distribution of trans-vinylene and trans, trans conjugated double bonds in linear polyethylene

International Nuclear Information System (INIS)

Patel, G.N.

1975-01-01

Freeze-dried chain folded single crystals and the single crystals without amorphous surface layers (crystalline cores) of different thicknesses of linear polyethylene were irradiated with 60 Co γ-rays up to 600 Mrad. Concentration of trans-vinylene double bonds and conjugated diene produced during irradiation of the crystals was measured by infrared. Concentrations of trans-vinylene and of the conjugated diene were independent of thickness of crystalline core which suggest that the double bonds were randomly distributed in the crystalline parts of the crystals. Concentrations of trans-vinylene and of conjugated double bonds were lower in chain-folded crystals than in the crystalline cores and this suggests that the folds (amorphous surface layers) are less preferential sites for formation of the double bonds. The zero-order growth and first-order decay kinetics of trans-vinylene double bonds was studied by the equation derived by Dole et al. The equation is strictly obeyed up to 300 Mrad and the results then deviate. Since there is the decay of trans-vinylene double bonds and though there are no crosslinks in the crystalline cores, it has been suggested that the decay of the double bond does not result in the crosslinks

Mode I fracture toughness analysis of a single-layer grapheme sheet

Energy Technology Data Exchange (ETDEWEB)

Ky, Minh Nguyen; Yum, Young Jin [University of Ulsan, Ulsan (Korea, Republic of)

2014-09-15

To predict the fracture toughness of a single-layer graphene sheet (SLGS), analytical formulations were devised for the hexagonal honeycomb lattice using a linkage equivalent discrete frame structure. Broken bonds were identified by a sharp increase in the position of the atoms. As crack propagation progressed, the crack tip position and crack path were updated from broken bonds in the molecular dynamics (MD) model. At each step in the simulation, the atomic model was centered on the crack tip to adaptively follow its path. A new formula was derived analytically from the deformation and bending mechanism of solid-state carbon-carbon bonds so as to describe the mode I fracture of SLGS. The fracture toughness of single-layer graphene is governed by a competition between bond breaking and bond rotation at a crack tip. K-field based displacements were applied on the boundary of the micromechanical model, and FEM results were obtained and compared with theoretical findings. The critical stress intensity factor for a graphene sheet was found to be K{sub IC} = 2.63 ∼ 3.2 MPa√m for the case of a zigzag crack.

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.

Simple inorganic complexes but intricate hydrogen bonding ...

Indian Academy of Sciences (India)

Administrator

We are interested in obtaining single crystals of metal-opda complexes because their crystal structures would show complex hydrogen bonding network due to the presence of. –NH2 groups in the opda ligand (hydrogen bonding donor sites) and inorganic anions having mostly oxo groups (hydrogen bonding acceptor sites) ...

Accurate Masses, Radii, and Temperatures for the Eclipsing Binary V2154 Cyg, and Tests of Stellar Evolution Models

Science.gov (United States)

Bright, Jane; Torres, Guillermo

2018-01-01

We report new spectroscopic observations of the F-type triple system V2154 Cyg, in which two of the stars form an eclipsing binary with a period of 2.6306303 ± 0.0000038 days. We combine the results from our spectroscopic analysis with published light curves in the uvby Strömgren passbands to derive the first reported absolute dimensions of the stars in the eclipsing binary. The masses and radii are measured with high accuracy to better than 1.5% precision. For the primary and secondary respectively, we find that the masses are 1.269 ± 0.017 M⊙ and 0.7542 ± 0.0059 M⊙, the radii are 1.477 ± 0.012 R⊙ and 0.7232 ± 0.0091R⊙, and the temperatures are 6770 ± 150 K and 5020 ± 150 K. Current models of stellar evolution agree with the measured properties of the primary, but the secondary is larger than predicted. This may be due to activity in the secondary, as has been shown for other systems with a star of similar mass with this same discrepancy.The SAO REU program is funded by the National Science Foundation REU and Department of Defense ASSURE programs under NSF Grant AST-1659473, and by the Smithsonian Institution. GT acknowledges partial support for this work from NSF grant AST-1509375.

49 CFR Appendix A to Part 591 - Section 591.5(f) Bond for the Entry of a Single Vehicle

Science.gov (United States)

2010-10-01

... VEHICLES AND EQUIPMENT SUBJECT TO FEDERAL SAFETY, BUMPER AND THEFT PREVENTION STANDARDS Pt. 591, App. A Appendix A to Part 591—Section 591.5(f) Bond for the Entry of a Single Vehicle Department of Transportation... Vehicle A Appendix A to Part 591 Transportation Other Regulations Relating to Transportation (Continued...

Thorium–phosphorus triamidoamine complexes containing Th–P single- and multiple-bond interactions

Science.gov (United States)

Wildman, Elizabeth P.; Balázs, Gábor; Wooles, Ashley J.; Scheer, Manfred; Liddle, Stephen T.

2016-01-01

Despite the burgeoning field of uranium-ligand multiple bonds, analogous complexes involving other actinides remain scarce. For thorium, under ambient conditions only a few multiple bonds to carbon, nitrogen, oxygen, sulfur, selenium and tellurium are reported, and no multiple bonds to phosphorus are known, reflecting a general paucity of synthetic methodologies and also problems associated with stabilising these linkages at the large thorium ion. Here we report structurally authenticated examples of a parent thorium(IV)–phosphanide (Th–PH2), a terminal thorium(IV)–phosphinidene (Th=PH), a parent dithorium(IV)–phosphinidiide (Th–P(H)-Th) and a discrete actinide–phosphido complex under ambient conditions (Th=P=Th). Although thorium is traditionally considered to have dominant 6d-orbital contributions to its bonding, contrasting to majority 5f-orbital character for uranium, computational analyses suggests that the bonding of thorium can be more nuanced, in terms of 5f- versus 6d-orbital composition and also significant involvement of the 7s-orbital and how this affects the balance of 5f- versus 6d-orbital bonding character. PMID:27682617

The axial dipole moment of two intersecting spheres of equal radii

DEFF Research Database (Denmark)

McAllister, Iain Wilson

1988-01-01

The use of a finite number of image charges to solve electrostatic problems associated with two conducting spheres intersecting at an angle of pi/n (n an integer) has been known for over a century. If, however, only spheres of equal radii are considered, it is possible to extend the permissible...

Investigation of the Effects of Expectation Values for Radii on the ...

Indian Academy of Sciences (India)

mation (NCA) wave functions to calculate expectation values of radii. The transition probability ... 1. Introduction. The optical properties of carbon, nitrogen and oxygen atoms are important in both atmospheric and ...... Zheng, N. W. 1988a, A new outline of atomic theory (Jiang Su Education Press). Zheng, N. W. 1988b, Chin.

Nuclear charge radii from X-ray transitions in muonic C, O and N

CERN Document Server

Dubler, T; Schellenberg, L; Schneuwly, H; Vuilleumier, J L; Walter, H K

1973-01-01

Energies of muonic X-rays permit an almost model independent determination of nuclear root mean square (rms) radii for light and medium nuclei, which can be compared to those obtained from elastic electron scattering experiments at low momentum transfer. In the present experiment the X-ray energies of the K series of C, N and O up to the 6p-1s transition are determined with an accuracy of +or-15 eV from which rms radii are deduced comparable in precision to the electron scattering data. Muons from the CERN muon channel were stopped in a target, which contained 70 gr dimethylglyoxim (C/sub 4/H /sub 8/N/sub 2/O/sub 2/) and 18 gr rhodium powder. (0 refs).

Cohesive zone model for direct silicon wafer bonding

Science.gov (United States)

Kubair, D. V.; Spearing, S. M.

2007-05-01

Direct silicon wafer bonding and decohesion are simulated using a spectral scheme in conjunction with a rate-dependent cohesive model. The cohesive model is derived assuming the presence of a thin continuum liquid layer at the interface. Cohesive tractions due to the presence of a liquid meniscus always tend to reduce the separation distance between the wafers, thereby opposing debonding, while assisting the bonding process. In the absence of the rate-dependence effects the energy needed to bond a pair of wafers is equal to that needed to separate them. When rate-dependence is considered in the cohesive law, the experimentally observed asymmetry in the energetics can be explained. The derived cohesive model has the potential to form a bridge between experiments and a multiscale-modelling approach to understand the mechanics of wafer bonding.

[Bonding strength of resin and tooth enamel after teeth bleaching with cold plasma].

Science.gov (United States)

Zhu, Meng-meng; Wang, Guo-min; Sun, Ke; Li, Ying-long; Pan, Jie

2016-02-18

To investigate the immediate bond strength and surface structure of resin and the tooth enamel which treated by cold plasma. In the study, 40 bovine incisors were divided into two equal parts. In this sense, all enamel adhesive samples were prepared and then randomly divided into 4 groups (n =20). group 1: acid + single bond 2+resin composite (control group); group 2:beyond bleaching+ acid+single bond 2+resin composite; group 3: treated by cold plasma for 5 minutes+ acid+single bond 2+resin composite; group 4: treated by cold plasma for 5 minutes+single bond 2+resin composite. Single bond 2 bonding system and Filtek Z250 resin were used in this experiment. The shear bond strength was tested by universal testing machine. The surface of the enamel in different processes was observed by scanning electron microscope (SEM). Statistical analyses by the single factor analysis of variance and multiple pairwise comparisons were performed with SPSS 17.0 . The shear bond strength of group 4 (8.60 MPa) was significantly lower than that of the other three groups (Penamel treated by cold plasma had slight molten form, which was different from etched enamel surface.The fractured surface of group 3 was mix fracture, which was similar to the control group (group 1). Compared with the conventional clinic bleaching, immediate bond strength of resin-enamel that treated by cold plasma has not been affected.

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

Money and bonds: an equivalence theorem

OpenAIRE

Narayana R. Kocherlakota

2007-01-01

This paper considers four models in which immortal agents face idiosyncratic shocks and trade only a single risk-free asset over time. The four models specify this single asset to be private bonds, public bonds, public money, or private money respectively. I prove that, given an equilibrium in one of these economies, it is possible to pick the exogenous elements in the other three economies so that there is an outcome-equivalent equilibrium in each of them. (The term ?exogenous variables? ref...

Theoretical assessment of the disparity in the electrostatic forces between two point charges and two conductive spheres of equal radii

Science.gov (United States)

Kolikov, Kiril

2016-11-01

The Coulomb's formula for the force FC of electrostatic interaction between two point charges is well known. In reality, however, interactions occur not between point charges, but between charged bodies of certain geometric form, size and physical structure. This leads to deviation of the estimated force FC from the real force F of electrostatic interaction, thus imposing the task to evaluate the disparity. In the present paper the problem is being solved theoretically for two charged conductive spheres of equal radii and arbitrary electric charges. Assessment of the deviation is given as a function of the ratio of the distance R between the spheres centers to the sum of their radii. For the purpose, relations between FC and F derived in a preceding work of ours, are employed to generalize the Coulomb's interactions. At relatively short distances between the spheres, the Coulomb force FC, as estimated to be induced by charges situated at the centers of the spheres, differ significantly from the real force F of interaction between the spheres. In the case of zero and non-zero charge we prove that with increasing the distance between the two spheres, the force F decrease rapidly, virtually to zero values, i.e. it appears to be short-acting force.

VizieR Online Data Catalog: Tidal radii of 7 globular clusters (Lehmann+ 1997)

Science.gov (United States)

Lehmann, I.; Scholz, R.-D.

1998-02-01

We present new tidal radii for seven Galactic globular clusters using the method of automated star counts on Schmidt plates of the Tautenburg, Palomar and UK telescopes. The plates were fully scanned with the APM system in Cambridge (UK). Special account was given to a reliable background subtraction and the correction of crowding effects in the central cluster region. For the latter we used a new kind of crowding correction based on a statistical approach to the distribution of stellar images and the luminosity function of the cluster stars in the uncrowded area. The star counts were correlated with surface brightness profiles of different authors to obtain complete projected density profiles of the globular clusters. Fitting an empirical density law (King 1962AJ.....67..471K) we derived the following structural parameters: tidal radius rt, core radius rc and concentration parameter c. In the cases of NGC 5466, M 5, M 12, M 13 and M 15 we found an indication for a tidal tail around these objects (cf. Grillmair et al., 1995AJ....109.2553G). (1 data file).

Thermodynamics of single polyethylene and polybutylene glycols with hydrogen-bonding ends: A transition from looped to open conformations

Science.gov (United States)

Lee, Eunsang; Paul, Wolfgang

2018-02-01

A variety of linear polymer precursors with hydrogen bonding motifs at both ends enable us to design supramolecular polymer systems with tailored macroscopic properties including self-healing. In this study, we investigate thermodynamic properties of single polyethylene and polybutylene glycols with hydrogen bonding motifs. In this context, we first build a coarse-grained model of building blocks of the supramolecular polymer system based on all-atom molecular structures. The density of states of the single precursor is obtained using the stochastic approximation Monte Carlo method. Constructing canonical partition functions from the density of states, we find the transition from looped to open conformations at transition temperatures which are non-monotonously changing with an increasing degree of polymerization due to the competition between chain stiffness and loop-forming entropy penalty. In the complete range of chain length under investigation, a coexistence of the looped and open morphologies at the transition temperature is shown regardless of whether the transition is first-order-like or continuous. Polyethylene and polybutylene glycols show similar behavior in all the thermodynamic properties but the transition temperature of the more flexible polybutylene glycol is shown to change more gradually.

Shear bond strength of resin composite bonded with two adhesives: Influence of Er: YAG laser irradiation distance

Science.gov (United States)

Shirani, Farzaneh; Birang, Reza; Malekipour, Mohammad Reza; Hourmehr, Zahra; Kazemi, Shantia

2014-01-01

Background: Dental surfaces prepared with different Er:YAG laser distance may have different characteristics compared with those prepared with conventional instruments. The aim of this study was to investigate the effect of Er:YAG laser irradiation distance from enamel and dentin surfaces on the shear bond strength of composite with self-etch and etch and rinse bonding systems compared with conventional preparation method. Materials and Methods: Two hundred caries-free human third molars were randomly divided into twenty groups (n = 10). Ten groups were designated for enamel surface (E1-E10) and ten for dentin surface (D1-D10). Er: YAG laser (2940 nm) was used on the E1-E8 (240 mJ, 25 Hz) and D1-D8 (140 mJ, 30 Hz) groups at four different distances of 0.5 (standard), 2, 4 and 11 mm. Control groups (E9, E10, D9 and D10) were ground with medium grit diamond bur. The enamel and dentin specimens were divided into two subgroups that were bonded with either Single Bond or Clearfil SE Bond. Resin composite (Z100) was dispensed on prepared dentin and enamel. The shear bond strengths were tested using a universal testing machine. Data were analyzed by SPSS12 statistical software using three way analysis of variance, Tukey and independent t-test. P enamel and dentin substrates (P enamel surfaces (in both bonding agent subgroups) and on dentin surfaces (in the Single Bond subgroup). Conclusion: Laser irradiation decreases shear bond strength. Irradiation distance affects shear bond strength and increasing the distance would decrease the negative effects of laser irradiation. PMID:25540665

Electro-optical parameters of bond polarizability model for aluminosilicates.

Science.gov (United States)

Smirnov, Konstantin S; Bougeard, Daniel; Tandon, Poonam

2006-04-06

Electro-optical parameters (EOPs) of bond polarizability model (BPM) for aluminosilicate structures were derived from quantum-chemical DFT calculations of molecular models. The tensor of molecular polarizability and the derivatives of the tensor with respect to the bond length are well reproduced with the BPM, and the EOPs obtained are in a fair agreement with available experimental data. The parameters derived were found to be transferable to larger molecules. This finding suggests that the procedure used can be applied to systems with partially ionic chemical bonds. The transferability of the parameters to periodic systems was tested in molecular dynamics simulation of the polarized Raman spectra of alpha-quartz. It appeared that the molecular Si-O bond EOPs failed to reproduce the intensity of peaks in the spectra. This limitation is due to large values of the longitudinal components of the bond polarizability and its derivative found in the molecular calculations as compared to those obtained from periodic DFT calculations of crystalline silica polymorphs by Umari et al. (Phys. Rev. B 2001, 63, 094305). It is supposed that the electric field of the solid is responsible for the difference of the parameters. Nevertheless, the EOPs obtained can be used as an initial set of parameters for calculations of polarizability related characteristics of relevant systems in the framework of BPM.

Stellar kinematics and populations out to 1.5 effective radii in the elliptical galaxy NGC 4636

International Nuclear Information System (INIS)

Pu Shibi; Han Zhanwen

2011-01-01

We present high quality long slit spectra along the major and minor axes out to 1.5 effective radii of the massive galaxy NGC 4636 taken by the Hobby-Eberly Telescope. Using the Fourier Correlation Quotient method, we measured the stellar line-of-sight velocity distribution along the axes. Furthermore, six Lick/IDS indices (Hβ, Mgb, Fe 5015 , Fe 5270 , Fe 5335 , Fe 5406 ) are derived from the clean spectrum. By comparing the measured absorption line strengths with the predictions of Simple Stellar Population (SSP) models, we derived ages, total metallicity and α abundance profiles of the galaxy. This galaxy presents old and [α/Fe] overabundant stellar populations. Indeed, using the SSP model, we obtained the broadband color profiles. The theoretical colors match well with the measured colors and present red sharp peaks at the galaxy center. The sharp peaks of the colors are mainly shaped by the high metallicity in the galaxy's center. Interestingly, the galaxy has steep negative metallicity gradients, but the trend flattens outwards. This result likely suggests that the center and outer regions of the galaxy formed through different formation processes.

Valuing Euro rating-triggered step-up telecom bonds

NARCIS (Netherlands)

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

2003-01-01

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

Valuing Euro Rating-Triggered Step-Up Telecom Bonds

NARCIS (Netherlands)

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

2003-01-01

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

Bond graph modeling of centrifugal compression systems

OpenAIRE

Uddin, Nur; Gravdahl, Jan Tommy

2015-01-01

A novel approach to model unsteady fluid dynamics in a compressor network by using a bond graph is presented. The model is intended in particular for compressor control system development. First, we develop a bond graph model of a single compression system. Bond graph modeling offers a different perspective to previous work by modeling the compression system based on energy flow instead of fluid dynamics. Analyzing the bond graph model explains the energy flow during compressor surge. Two pri...

Calorimetric investigations of hydrogen bonding in binary mixtures containing pyridine and its methyl-substituted derivatives. II. The dilute solutions of methanol and 2-methyl-2-propanol

International Nuclear Information System (INIS)

Marczak, Wojciech; Heintz, Andreas; Bucek, Monika

2004-01-01

Enthalpies of solution of methanol and 2-methyl-2-propanol (tert-butanol) in pyridine and its methyl derivatives were investigated in the range of mole fractions of alcohol x≤0.02 at temperature 298.15 K by a titration calorimeter. Dissolution of methanol is an exothermic process, with heat effects very close to those for water reported in part I of this study. The negative enthalpy of solution increases in the following order: pyridine < 3-methylpyridine < 4-methylpyridine < 2-methylpyridine < 2,6-dimethylpyridine < 2,4,6-trimethylpyridine. Positive enthalpies of solution of 2-methyl-2-propanol increase as follows: 2-methylpyridine < 2,4,6-trimethylpyridine < 4-methylpyridine < 2,6-dimethylpyridine < 3-methylpyridine < pyridine. The propensity of pyridine derivatives to hydrogen bonding is enhanced by the ortho effect. Methyl groups are probably too small to prevent the nitrogen atom in the pyridine ring from hydrogen bonding. However, spacious hydrocarbon group in 2-methyl-2-propanol molecule makes the bonding difficult for 2,6-dimethylpyridine and 2,4,6-trimethylpyridine, thus the number of O-H···N bonds is smaller than that in the solutions of methanol or water. The two latter seem to be very close to each other

Study on the Single Scattering of Elastic Waves by a Cylindrical Fiber with a Partially Imperfect Bonding Using the Collocation Point Method

Directory of Open Access Journals (Sweden)

Jun Zhang

2018-01-01

Full Text Available The single scattering of P- and SV-waves by a cylindrical fiber with a partially imperfect bonding to the surrounding matrix is investigated, which benefits the characterization of the behavior of elastic waves in composite materials. The imperfect interface is modelled by the spring model. To solve the corresponding single scattering problem, a collocation point (CP method is introduced. Based on this method, influence of various aspects of the imperfect interface on the scattering of P- and SV-waves is studied. Results indicate that (i the total scattering cross section (SCS is almost symmetric about the axis α=π/2 with respect to the location (α of the imperfect interface, (ii imperfect interfaces located at α=0 and α=π highly reduce the total SCS under a P-wave incidence and imperfect interfaces located at α=π/2 reduce the total SCS most significantly under SV-incidence, and (iii under a P-wave incidence the SCS has a high sensitivity to the bonding level of imperfect interfaces when α is small, while it becomes more sensitive to the bonding level when α is larger under SV-wave incidence.

Interest Rates and Coupon Bonds in Quantum Finance

Science.gov (United States)

Baaquie, Belal E.

2009-09-01

1. Synopsis; 2. Interest rates and coupon bonds; 3. Options and option theory; 4. Interest rate and coupon bond options; 5. Quantum field theory of bond forward interest rates; 6. Libor Market Model of interest rates; 7. Empirical analysis of forward interest rates; 8. Libor Market Model of interest rate options; 9. Numeraires for bond forward interest rates; 10. Empirical analysis of interest rate caps; 11. Coupon bond European and Asian options; 12. Empirical analysis of interest rate swaptions; 13. Correlation of coupon bond options; 14. Hedging interest rate options; 15. Interest rate Hamiltonian and option theory; 16. American options for coupon bonds and interest rates; 17. Hamiltonian derivation of coupon bond options; Appendixes; Glossaries; List of symbols; Reference; Index.

A comparison study of steady-state vibrations with single fractional-order and distributed-order derivatives

Directory of Open Access Journals (Sweden)

Duan Jun-Sheng

2017-12-01

Full Text Available We conduct a detailed study and comparison for the one-degree-of-freedom steady-state vibrations under harmonic driving with a single fractional-order derivative and a distributed-order derivative. For each of the two vibration systems, we consider the stiffness contribution factor and damping contribution factor of the term of fractional derivatives, the amplitude and the phase difference for the response. The effects of driving frequency on these response quantities are discussed. Also the influences of the order α of the fractional derivative and the parameter γ parameterizing the weight function in the distributed-order derivative are analyzed. Two cases display similar response behaviors, but the stiffness contribution factor and damping contribution factor of the distributed-order derivative are almost monotonic change with the parameter γ, not exactly like the case of single fractional-order derivative for the order α. The case of the distributed-order derivative provides us more options for the weight function and parameters.

Unique Bond Breaking in Crystalline Phase Change Materials and the Quest for Metavalent Bonding.

Science.gov (United States)

Zhu, Min; Cojocaru-Mirédin, Oana; Mio, Antonio M; Keutgen, Jens; Küpers, Michael; Yu, Yuan; Cho, Ju-Young; Dronskowski, Richard; Wuttig, Matthias

2018-05-01

Laser-assisted field evaporation is studied in a large number of compounds, including amorphous and crystalline phase change materials employing atom probe tomography. This study reveals significant differences in field evaporation between amorphous and crystalline phase change materials. High probabilities for multiple events with more than a single ion detected per laser pulse are only found for crystalline phase change materials. The specifics of this unusual field evaporation are unlike any other mechanism shown previously to lead to high probabilities of multiple events. On the contrary, amorphous phase change materials as well as other covalently bonded compounds and metals possess much lower probabilities for multiple events. Hence, laser-assisted field evaporation in amorphous and crystalline phase change materials reveals striking differences in bond rupture. This is indicative for pronounced differences in bonding. These findings imply that the bonding mechanism in crystalline phase change materials differs substantially from conventional bonding mechanisms such as metallic, ionic, and covalent bonding. Instead, the data reported here confirm a recently developed conjecture, namely that metavalent bonding is a novel bonding mechanism besides those mentioned previously. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Covalent bonding and J-J mixing effects on the EPR parameters of Er3+ions in GaN crystal

Institute of Scientific and Technical Information of China (English)

柴瑞鹏; 李隆; 梁良; 庞庆

2016-01-01

The EPR parameters of trivalent Er3+ ions doped in hexagonal GaN crystal have been studied by diagonalizing the 364×364 complete energy matrices. The results indicate that the resonance ground states may be derived from the Kramers doubletΓ6. The EPR g-factors may be ascribed to the stronger covalent bonding and nephelauxetic effects compared with other rare-earth doped complexes, as a result of the mismatch of ionic radii of the impurity Er3+ion and the replaced Ga3+ion apart from the intrinsic covalency of host GaN. Furthermore, the J–J mixing effects on the EPR parameters from the high-lying manifolds have been evaluated. It is found that the dominant J–J mixing contribution is from the manifold 2K15/2, which accounts for about 2.5%. The next important J–J contribution arises from the crystal–field mixture between the ground state 4I15/2 and the first excited state 4I13/2, and is usually less than 0.2%. The contributions from the rest states may be ignored.

Laser-spectroscopy measurements of 72-96Kr spins, moments and charge radii

International Nuclear Information System (INIS)

Keim, M.

1995-01-01

The spins, moments and radii of krypton isotopes have been investigated by collinear fast-beam laser spectroscopy in combination with ultra-sensitive collisional ionization detection. The sequence of isotopes under study ranges from the neutron-deficient N=Z=36 isotope 72 Kr to the neutron-rich 96 Kr (N=60). The mean-square charge radii in the neighbourhood of the N=50 neutron-shell closure exhibit a pronounced shell effect which has recently been explained in the framework of relativistic mean-field theory. The results for the neutron-deficient nuclei are related to the shape coexistence of strongly prolate and near-spherical states which is known from nuclear spectroscopy. Here, an inversion of the odd-even staggering is observed below the neutron number N=45. The neutron-rich transitional nuclei are influenced by the N=56 subshell closure. In contrast to the N=60 isotones 97 Rb, 98 Sr and 100 Zr, the new isotope 96 Kr is not strongly deformed. ((orig.))

Resonance contributions to Hanbury-Brown endash Twiss correlation radii

International Nuclear Information System (INIS)

Wiedemann, U.A.; Heinz, U.

1997-01-01

We study the effect of resonance decays on intensity interferometry for heavy ion collisions. Collective expansion of the source leads to a dependence of the two-particle correlation function on the pair momentum K. This opens the possibility to reconstruct the dynamics of the source from the K dependence of the measured Hanburg-Brown endash Twiss (HBT) radii. Here we address the question to what extent resonance decays can fake such a flow signal. Within a simple parametrization for the emission function we present a comprehensive analysis of the interplay of flow and resonance decays on the one- and two-particle spectra. We discuss in detail the non-Gaussian features of the correlation function introduced by long-lived resonances and the resulting problems in extracting meaningful HBT radii. We propose to define them in terms of the second-order q moments of the correlator C(q,K). We show that this yields a more reliable characterisation of the correlator in terms of its width and the correlation strength λ than other commonly used fit procedures. The normalized fourth-order q moments (kurtosis) provide a quantitative measure for the non-Gaussian features of the correlator. At least for the class of models studied here, the kurtosis helps separating effects from expansion flow and resonance decays, and provides the cleanest signal to distinguish between scenarios with and without transverse flow. copyright 1997 The American Physical Society

Studies toward the oxidative and reductive activation of C-S bonds in 2'-S-aryl-2'-thiouridine derivatives.

Science.gov (United States)

Rayala, Ramanjaneyulu; Giuglio-Tonolo, Alain; Broggi, Julie; Terme, Thierry; Vanelle, Patrice; Theard, Patricia; Médebielle, Maurice; Wnuk, Stanislaw F

2016-04-21

Studies directed toward the oxidative and reductive desulfurization of readily available 2'- S -aryl-2'-thiouridine derivatives were investigated with the prospect to functionalize the C2'-position of nucleosides. The oxidative desulfurization-difluorination strategy was successful on 2-(arylthio)alkanoate surrogates, while extension of the combination of oxidants and fluoride sources was not an efficient fluorination protocol when applied to 2'- S -aryl-2'-thiouridine derivatives, resulting mainly in C5-halogenation of the pyrimidine ring and C2'-monofluorination without desulfurization. Cyclic voltammetry of 2'-arylsulfonyl-2'-deoxyuridines and their 2'-fluorinated analogues showed that cleavage of the arylsulfone moiety could occur, although at relatively high cathodic potentials. While reductive-desulfonylation of 2'-arylsulfonyl-2'-deoxyuridines with organic electron donors (OEDs) gave predominantly base-induced furan type products, chemical (OED) and electrochemical reductive-desulfonylation of the α-fluorosulfone derivatives yielded the 2'-deoxy-2'-fluorouridine and 2',3'-didehydro-2',3'-dideoxy-2'-fluorouridine derivatives. These results provided good evidence of the generation of a C2'-anion through carbon-sulfur bond cleavage, opening new horizons for the reductive-functionalization approaches in nucleosides.

Studies toward the oxidative and reductive activation of C-S bonds in 2'-S-aryl-2'-thiouridine derivatives

Science.gov (United States)

Rayala, Ramanjaneyulu; Giuglio-Tonolo, Alain; Broggi, Julie; Terme, Thierry; Vanelle, Patrice; Theard, Patricia; Médebielle, Maurice; Wnuk, Stanislaw F.

2016-01-01

Studies directed toward the oxidative and reductive desulfurization of readily available 2'-S-aryl-2'-thiouridine derivatives were investigated with the prospect to functionalize the C2'-position of nucleosides. The oxidative desulfurization-difluorination strategy was successful on 2-(arylthio)alkanoate surrogates, while extension of the combination of oxidants and fluoride sources was not an efficient fluorination protocol when applied to 2'-S-aryl-2'-thiouridine derivatives, resulting mainly in C5-halogenation of the pyrimidine ring and C2'-monofluorination without desulfurization. Cyclic voltammetry of 2'-arylsulfonyl-2'-deoxyuridines and their 2'-fluorinated analogues showed that cleavage of the arylsulfone moiety could occur, although at relatively high cathodic potentials. While reductive-desulfonylation of 2'-arylsulfonyl-2'-deoxyuridines with organic electron donors (OEDs) gave predominantly base-induced furan type products, chemical (OED) and electrochemical reductive-desulfonylation of the α-fluorosulfone derivatives yielded the 2'-deoxy-2'-fluorouridine and 2',3'-didehydro-2',3'-dideoxy-2'-fluorouridine derivatives. These results provided good evidence of the generation of a C2'-anion through carbon-sulfur bond cleavage, opening new horizons for the reductive-functionalization approaches in nucleosides. PMID:27019535

Early Hydrodynamic Escape Limits Rocky Planets to Less Than or Equal to 1.6 Earth Radii

Science.gov (United States)

Lehmer, O. R.; Catling, D. C.

2017-01-01

In the past decade thousands of exoplanet candidates and hundreds of confirmed exoplanets have been found. For sub-Neptune-sized planets, those less than approx. 10 Earth masses, we can separate planets into two broad categories: predominantly rocky planets, and gaseous planets with thick volatile sheaths. Observations and subsequent analysis of these planets show that rocky planets are only found with radii less than approx. 1.6 Earth radii. No rocky planet has yet been found that violates this limit. We propose that hydrodynamic escape of hydrogen rich protoatmospheres, accreted by forming planets, explains the limit in rocky planet size. Following the hydrodynamic escape model employed by Luger et al. (2015), we modelled the XUV driven escape from young planets (less than approx.100 Myr in age) around a Sun-like star. With a simple, first-order model we found that the rocky planet radii limit occurs consistently at approx. 1.6 Earth radii across a wide range of plausible parameter spaces. Our model shows that hydrodynamic escape can explain the observed cutoff between rocky and gaseous planets. Fig. 1 shows the results of our model for rocky planets between 0.5 and 10 Earth masses that accrete 3 wt. % H2/He during formation. The simulation was run for 100 Myr, after that time the XUV flux drops off exponentially and hydrodynamic escape drops with it. A cutoff between rocky planets and gaseous ones is clearly seen at approx. 1.5-1.6 Earth radii. We are only interested in the upper size limit for rocky planets. As such, we assumed pure hydrogen atmospheres and the highest possible isothermal atmospheric temperatures, which will produce an upper limit on the hydrodynamic loss rate. Previous work shows that a reasonable approximation for an upper temperature limit in a hydrogen rich protoatmosphere is 2000-3000 K, consistent with our assumptions. From these results, we propose that the observed dichotomy between mini-Neptunes and rocky worlds is simply explained by

Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases.

Science.gov (United States)

Alkorta, Ibon; Blanco, Fernando; Solimannejad, Mohammad; Elguero, Jose

2008-10-30

A theoretical study of the complexes formed by hypohalous acids (HOX, X = F, Cl, Br, I, and At) with three nitrogenated bases (NH 3, N 2, and NCH) has been carried out by means of ab initio methods, up to MP2/aug-cc-pVTZ computational method. In general, two minima complexes are found, one with an OH...N hydrogen bond and the other one with a X...N halogen bond. While the first one is more stable for the smallest halogen derivatives, the two complexes present similar stabilities for the iodine case and the halogen-bonded structure is the most stable one for the hypoastatous acid complexes.

On the extended and Allan spectra and topological radii

Directory of Open Access Journals (Sweden)

Hugo Arizmendi-Peimbert

2012-01-01

Full Text Available In this paper we prove that the extended spectrum \\(\\Sigma(x\\, defined by W. Żelazko, of an element \\(x\\ of a pseudo-complete locally convex unital complex algebra \\(A\\ is a subset of the spectrum \\(\\sigma_A(x\\, defined by G.R. Allan. Furthermore, we prove that they coincide when \\(\\Sigma(x\\ is closed. We also establish some order relations between several topological radii of \\(x\\, among which are the topological spectral radius \\(R_t(x\\ and the topological radius of boundedness \\(\\beta_t(x\\.

A Direct Algorithm for Pole Placement by State-derivative Feedback for Single-input Linear Systems

Directory of Open Access Journals (Sweden)

Taha H. S. Abdelaziz

2003-01-01

Full Text Available This paper deals with the direct solution of the pole placement problem for single-input linear systems using state-derivative feedback. This pole placement problem is always solvable for any controllable systems if all eigenvalues of the original system are nonzero. Then any arbitrary closed-loop poles can be placed in order to achieve the desired system performance. The solving procedure results in a formula similar to the Ackermann formula. Its derivation is based on the transformation of a linear single-input system into Frobenius canonical form by a special coordinate transformation, then solving the pole placement problem by state derivative feedback. Finally the solution is extended also for single-input time-varying control systems. The simulation results are included to show the effectiveness of the proposed approach.

Bone bonding ability of some borate bio-glasses and their corresponding glass-ceramic derivatives

Directory of Open Access Journals (Sweden)

Fatma H. Margha

2012-12-01

Full Text Available Ternary borate glasses from the system Na2O·CaO·B2O3 together with soda-lime-borate samples containing 5 wt.% of MgO, Al2O3, SiO2 or P2O5 were prepared. The obtained glasses were converted to their glass-ceramic derivatives by controlled heat treatment. X-ray diffraction was employed to investigate the separated crystalline phases in glass-ceramics after heat treatment of the glassy samples. The glasses and corresponding glass-ceramics after immersion in water or diluted phosphate solution for extended times were characterized by the grain method (adopted by several authors and recommended by ASTM and Fourier-transform infrared spectra to justify the formation of hydroxyapatite as an indication of the bone bonding ability. The influence of glass composition on bioactivity potential was discussed too.

A study on the service radii and accessibility to health facilities in ...

African Journals Online (AJOL)

Government policies over the years has centered on the provision and delivery of healthcare to all. Spatial distribution of health facilities is subject to a number of social and commercial influences and healthcare needs of the population. The objective of this paper analyzed the service radii and accessibility of health ...

Lattice parameters and stability of the spinel compounds in relation to the ionic radii and electronegativities of constituting chemical elements.

Science.gov (United States)

Brik, Mikhail G; Suchocki, Andrzej; Kamińska, Agata

2014-05-19

A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a simple empirical model and finding its linear equation, which links together the above-mentioned quantities. The derived equation gives good agreement between the experimental and modeled values of the lattice parameters in the considered group of spinels, with an average relative error of about 1% only. The proposed model was improved further by separate consideration of several groups of spinels, depending on the nature of the anion (oxygen, sulfur, selenium/tellurium, nitrogen). The developed approach can be efficiently used for prediction of lattice constants for new isostructural materials. In particular, the lattice constants of new hypothetic spinels ZnRE2O4, CdRE2S4, CdRE2Se4 (RE = rare earth elements) are predicted in the present Article. In addition, the upper and lower limits for the variation of the ionic radii, electronegativities, and their certain combinations were established, which can be considered as stability criteria for the spinel compounds. The findings of the present Article offer a systematic overview of the structural properties of spinels and can serve as helpful guides for synthesis of new spinel compounds.

Structure-Energy Relationships of Halogen Bonds in Proteins.

Science.gov (United States)

Scholfield, Matthew R; Ford, Melissa Coates; Carlsson, Anna-Carin C; Butta, Hawera; Mehl, Ryan A; Ho, P Shing

2017-06-06

The structures and stabilities of proteins are defined by a series of weak noncovalent electrostatic, van der Waals, and hydrogen bond (HB) interactions. In this study, we have designed and engineered halogen bonds (XBs) site-specifically to study their structure-energy relationship in a model protein, T4 lysozyme. The evidence for XBs is the displacement of the aromatic side chain toward an oxygen acceptor, at distances that are equal to or less than the sums of their respective van der Waals radii, when the hydroxyl substituent of the wild-type tyrosine is replaced by a halogen. In addition, thermal melting studies show that the iodine XB rescues the stabilization energy from an otherwise destabilizing substitution (at an equivalent noninteracting site), indicating that the interaction is also present in solution. Quantum chemical calculations show that the XB complements an HB at this site and that solvent structure must also be considered in trying to design molecular interactions such as XBs into biological systems. A bromine substitution also shows displacement of the side chain, but the distances and geometries do not indicate formation of an XB. Thus, we have dissected the contributions from various noncovalent interactions of halogens introduced into proteins, to drive the application of XBs, particularly in biomolecular design.

Estimation and comparison of tensile bond strengths at resin-dentin ...

African Journals Online (AJOL)

Nigerian Dental Journal ... Result: Etch-and-rinse adhesive Adper Single Bond 2 Total Etch® yielded high bond strength ... The self etch systems though convenient to use, do not match the bond strengths of conventional total etch systems.

Syntheses, structures and redox properties of some complexes containing the Os(dppe)Cp* fragment, including [{Os(dppe)Cp*}2(mu-C triple bondCC triple bond C)].

Science.gov (United States)

Bruce, Michael I; Costuas, Karine; Davin, Thomas; Halet, Jean-François; Kramarczuk, Kathy A; Low, Paul J; Nicholson, Brian K; Perkins, Gary J; Roberts, Rachel L; Skelton, Brian W; Smith, Mark E; White, Allan H

2007-12-14

The sequential conversion of [OsBr(cod)Cp*] (9) to [OsBr(dppe)Cp*] (10), [Os([=C=CH2)(dppe)Cp*]PF6 ([11]PF6), [Os(C triple bond CH)(dppe)Cp*] (12), [{Os(dppe)Cp*}2{mu-(=C=CH-CH=C=)}][PF6]2 ([13](PF6)2) and finally [{Os(dppe)Cp*}(2)(mu-C triple bond CC triple bond C)] (14) has been used to make the third member of the triad [{M(dppe)Cp*}2(mu-C triple bond CC triple bond C)] (M = Fe, Ru, Os). The molecular structures of []PF6, 12 and 14, together with those of the related osmium complexes [Os(NCMe)(dppe)Cp*]PF6 ([15]PF6) and [Os(C triple bond CPh)(dppe)Cp*] (16), have been determined by single-crystal X-ray diffraction studies. Comparison of the redox properties of 14 with those of its iron and ruthenium congeners shows that the first oxidation potential E1 varies as: Fe approximately Os < Ru. Whereas the Fe complex has been shown to undergo three sequential 1-electron oxidation processes within conventional electrochemical solvent windows, the Ru and Os compounds undergo no fewer than four sequential oxidation events giving rise to a five-membered series of redox related complexes [{M(dppe)Cp*}2(mu-C4)]n+ (n = 0, 1, 2, 3 and 4), the osmium derivatives being obtained at considerably lower potentials than the ruthenium analogues. These results are complimented by DFT and DT DFT calculations.

Microtensile bond strength of contemporary adhesives to primary enamel and dentin.

Science.gov (United States)

Marquezan, Marcela; da Silveira, Bruno Lopes; Burnett, Luiz Henrique; Rodrigues, Célia Regina Martins Delgado; Kramer, Paulo Floriani

2008-01-01

The purpose of this study was to assess bond strength of three self-etching and two total-etch adhesive systems bonded to primary tooth enamel and dentin. Forty extracted primary human molars were selected and abraded in order to create flat buccal enamel and occlusal dentin surfaces. Teeth were assigned to one of the adhesive systems: Adper Scotch Bond Multi Purpose, Adper Single Bond 2, Adper Prompt L-Pop, Clearfil SE Bond and AdheSE. Immediately to adhesive application, a composite resin (Filtek Z250) block was built up. After 3 months of water storage, each sample was sequentially sectioned in order to obtain sticks with a square cross-sectional area of about 0.72 mm2. The specimens were fixed lengthways to a microtensile device and tested using a universal testing machine with a 50-N load cell at a crosshead speed of 0.5 mm/min. Microtensile bond strength values were recorded in MPa and compared by Analysis of Variance and the post hoc Tukey test (a = 0.05). In enamel, Clearfil SE Bond presented the highest values, followed by Adper Single Bond 2, AdheSE and Adper Scotch Bond Multi Purpose, without significant difference. The highest values in dentin were obtained with Adper Scotch Bond Multi Purpose and all other adhesives did not present significant different values from that, except Adper Prompt L-Pop that achieved the lowest bond strength in both substrates. Adper Scotch Bond Multi Purpose and Adper Single Bond 2 presented significantly lower values in enamel than in dentin although all other adhesives presented similar results in both substrates. contemporary adhesive systems present similar behaviors when bonded to primary teeth, with the exception of the one-step self-etching system; and self-etching systems can achieve bond strength values as good in enamel as in dentin of primary teeth.

The rewritable effects of bonded magnet for large starting torque and high efficiency in the small power single-phase written pole motor

Science.gov (United States)

Choi, Jae-Hak; Lee, Sung-Ho

2009-04-01

This paper presents a single-phase written pole motor using a bonded ring magnet for the small power home application. The motor has an exciter pole structure inside the stator and hybrid characteristics of an induction motor and permanent magnet motor. The design parameters and operating characteristics of the hybrid concept motor are investigated to increase starting torque and efficiency, which is most important for the small power home application. Larger starting torque and higher efficiency than those of the conventional induction motor could be obtained by using the rewritable characteristics of bonded magnet on the starting and running conditions.

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

Toxic effect of single and binary treatments of synthetic and plant-derived molluscicides against Achatina fulica.

Science.gov (United States)

Rao, I G; Singh, D K

2002-01-01

The toxic effect of single and binary treatments of synthetic and plant-derived molluscicides was studied against the harmful terrestrial snail Achatina fulica. In single treatments, among the synthetic molluscicides Snail Kill and cypermethrin were potent, whereas Cedrus deodara oil was more toxic among molluscicides of plant origin against A. fulica. In binary treatments, a combination of Cedrusdeodara + Alliumsativum was more toxic. The toxicities of these single and binary treatments of synthetic and plant-derived molluscicides were dose and time dependent. Copyright 2002 John Wiley & Sons, Ltd.

Thermal correction of the radii of curvature of mirrors for GEO 600

International Nuclear Information System (INIS)

Lueck, H; Freise, A; Gossler, S; Hild, S; Kawabe, K; Danzmann, K

2004-01-01

A mismatch of the radii of curvature of the mirrors in the arms of an interferometric gravitational-wave detector can be partly compensated by creating a thermal gradient inside the mirror. This paper shows how the interference quality at the output of the German/British GEO 600 gravitational-wave detector could be improved with a simple ring heater

Mechanism of equalization of proton and neutron radii and the Coulomb anomaly

International Nuclear Information System (INIS)

Caurier, E.; Poves, A.; Zuker, A.

1980-01-01

It is shown that a one parameter modification of the effective forces allows to resolve the Coulomb energy anomalies in the Ca region within the framework of Hartree Fock (HF) and isospin projected Hartree Fock (IPHF) theories. A simple microscopic mechanism of equalization of neutron and proton radii is invoked to produce results consistent with available data

Deuterium isotope effects on 13C and 15N chemical shifts of intramolecularly hydrogen-bonded enaminocarbonyl derivatives of Meldrum’s and Tetronic acid

Science.gov (United States)

Ullah, Saif; Zhang, Wei; Hansen, Poul Erik

2010-07-01

Secondary deuterium isotope effects on 13C and 15N nuclear shieldings in a series of cyclic enamino-diesters and enamino-esters and acyclic enaminones and enamino-esters have been examined and analysed using NMR and DFT (B3LYP/6-31G(d,p)) methods. One-dimensional and two-dimensional NMR spectra of enaminocarbonyl and their deuterated analogues were recorded in CDCl 3 and CD 2Cl 2 at variable temperatures and assigned. 1JNH coupling constants for the derivatives of Meldrum's and tetronic acids reveal that they exist at the NH-form. It was demonstrated that deuterium isotope effects, for the hydrogen bonded compounds, due to the deuterium substitution at the nitrogen nucleus lead to large one-bond isotope effects at nitrogen, 1Δ 15N(D), and two-bond isotope effects on carbon nuclei, 2ΔC(ND), respectively. A linear correlations exist between 2ΔC(ND) and 1Δ 15N(D) whereas the correlation with δNH is divided into two. A good agreement between the experimentally observed 2ΔC(ND) and calculated dσ 13C/dR NH was obtained. A very good correlation between calculated NH bond lengths and observed NH chemical shifts is found. The observed isotope effects are shown to depend strongly on Resonance Assisted Hydrogen bonding.

Corrections for hydrostatic atmospheric models: radii and effective temperatures of Wolf Rayet stars

International Nuclear Information System (INIS)

Loore, C. de; Hellings, P.; Lamers, H.J.G.L.M.

1982-01-01

With the assumption of plane-parallel hydrostatic atmospheres, used generally for the computation of evolutionary models, the radii of WR stars are seriously underestimated. The true atmospheres may be very extended, due to the effect of the stellar wind. Instead of these hydrostatic atmospheres the authors consider dynamical atmospheres adopting a velocity law. The equation of the optical depth is integrated outwards using the equation of continuity. The ''hydrostatic'' radii are to be multiplied with a factor 2 to 8, and the effective temperatures with a factor 0.8 to 0.35 when Wolf Rayet characteristics for the wind are considered, and WR mass loss rates are used. With these corrections the effective temperatures of the theoretical models, which are helium burning Roche lobe overflow remnants, range between 30,000 K and 50,000 K. Effective temperatures calculated in the hydrostatic hypothesis can be as high as 150,000 K for helium burning RLOF-remnants with WR mass loss rates. (Auth.)

Pricing Chinese Convertible Bonds with Dynamic Credit Risk

Directory of Open Access Journals (Sweden)

Ping Li

2014-01-01

Full Text Available To price convertible bonds more precisely, least squares Monte Carlo (LSM method is used in this paper for its advantage in handling the dependence of derivatives on the path, and dynamic credit risk is used to replace the fixed one to make the value of convertible bonds reflect the real credit risk. In the empirical study, we price convertible bonds based on static credit risk and dynamic credit risk, respectively. Empirical results indicate that the ICBC convertible bond has been overpriced, resulting from the underestimation of credit risk. In addition, when there is an issue of dividend, the conversion price will change in China's convertible bonds, while it does not change in the international convertible bonds. So we also empirically study the difference between the convertible bond's prices by assuming whether the conversion price changes or not.

Point-of-Care Determination of Acetaminophen Levels with Multi-Hydrogen Bond Manipulated Single-Molecule Recognition (eMuHSiR).

Science.gov (United States)

Zhang, Yan; Huang, Zhongyuan; Wang, Letao; Wang, Chunming; Zhang, Changde; Wiese, Tomas; Wang, Guangdi; Riley, Kevin; Wang, Zhe

2018-04-03

This work aims to face the challenge of monitoring small molecule drugs accurately and rapidly for point-of-care (POC) diagnosis in current clinical settings. Overdose of acetaminophen (AP), a commonly used over the counter (OTC) analgesic drug, has been determined to be a major cause of acute liver failure in the US and the UK. However, there is no rapid and accurate detection method available for this drug in the emergency room. The present study examined an AP sensing strategy that relies on a previously unexplored strong interaction between AP and the arginine (Arg) molecule. It was found that as many as 4 hydrogen bonds can be formed between one Arg molecule and one AP molecule. By taking advantages of this structural selectivity and high tenability of hydrogen bonds, Arg, immobilized on a graphene surface via electrostatic interactions, was utilized to structurally capture AP. Interestingly, bonded AP still remained the perfect electrochemical activities. The extent of Arg-AP bonds was quantified using a newly designed electrochemical (EC) sensor. To verify the feasibility of this novel assay, based on multihydrogen bond manipulated single-molecule recognition (eMuHSiR), both pharmaceutical and serum sample were examined. In commercial tablet measurement, no significant difference was seen between the results of eMuHSiR and other standard methods. For measuring AP concentration in the mice blood, the substances in serum, such as sugars and fats, would not bring any interference to the eMuHSiR in a wide concentration range. This eMuHSiR method opens the way for future development of small molecule detection for the POC testing.

Deriving muscle fiber diameter from recorded single fiber potential.

Science.gov (United States)

Zalewska, Ewa

2017-12-01

The aim of the study was to estimate muscle fiber diameters through analysis of single muscle fiber potentials (SFPs) recorded in the frontalis muscle of a healthy subject. Our previously developed analytical and graphic method to derive fiber diameter from the analysis of the negative peak duration and the amplitude of SFP, was applied to a sample of ten SFPs recorded in vivo. Muscle fiber diameters derived from the simulation method for the sample of frontalis muscle SFPs are consistent with anatomical data for this muscle. The results confirm the utility of proposed simulation method. Outlying data could be considered as the result of a contribution of other fibers to the potential recorded using an SFEMG electrode. Our graphic tool provides a rapid estimation of muscle fiber diameter. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

Calculation of the radii of neutron rich light exotic nuclei

International Nuclear Information System (INIS)

Charagi, S.K.; Gupta, S.K.

1991-01-01

The interaction cross section of a few unstable neutron rich nuclei have been measured using exotic isotope beams produced through the projectile fragmentation process in high energy heavy-ion collisions. Interaction cross section of He, Li, Be and B isotope projectiles with Be, C and Al targets have thus been measured at 790 MeV/nucleon. We have made a comprehensive analysis of the data on the interaction cross section, to extract the radii of these neutron rich light nuclei. 7 refs., 1 fig., 3 tabs

A modification of the Schomaker—Stevenson rule for prediction of single bond distances

Science.gov (United States)

Blom, Richard; Haaland, Arne

1985-04-01

A modification of the Schomaker—Stevenson rule: ?c = 8.5 pm, n = 1.4, significantly reduces the discrepancy between experimental calculated bond lengths for every polar bonds between main group elements.

Treasury bond volatility and uncertainty about monetary policy

NARCIS (Netherlands)

Arnold, I.J.M.; Vrugt, E.B.

2010-01-01

We show that dispersion-based uncertainty about the future course of monetary policy is the single most important determinant of Treasury bond volatility across all maturities. The link between Treasury bond volatility and uncertainty about macroeconomic variables is much stronger than for the more

A single disulfide bond disruption in the β3 integrin subunit promotes thiol/disulfide exchange, a molecular dynamics study.

Directory of Open Access Journals (Sweden)

Lihie Levin

Full Text Available The integrins are a family of membrane receptors that attach a cell to its surrounding and play a crucial function in cell signaling. The combination of internal and external stimuli alters a folded non-active state of these proteins to an extended active configuration. The β3 subunit of the platelet αIIbβ3 integrin is made of well-structured domains rich in disulfide bonds. During the activation process some of the disulfides are re-shuffled by a mechanism requiring partial reduction of some of these bonds; any disruption in this mechanism can lead to inherent blood clotting diseases. In the present study we employed Molecular Dynamics simulations for tracing the sequence of structural fluctuations initiated by a single cysteine mutation in the β3 subunit of the receptor. These simulations showed that in-silico protein mutants exhibit major conformational deformations leading to possible disulfide exchange reactions. We suggest that any mutation that prevents Cys560 from reacting with one of the Cys(567-Cys(581 bonded pair, thus disrupting its ability to participate in a disulfide exchange reaction, will damage the activation mechanism of the integrin. This suggestion is in full agreement with previously published experiments. Furthermore, we suggest that rearrangement of disulfide bonds could be a part of a natural cascade of thiol/disulfide exchange reactions in the αIIbβ3 integrin, which are essential for the native activation process.

Effect of mode of polymerization of bonding agent on shear bond strength of autocured resin composite luting cements.

Science.gov (United States)

Dong, Cecilia C S; McComb, Dorothy; Anderson, James D; Tam, Laura E

2003-04-01

There have been anecdotal reports of low bond strength with autocured resin composite materials, particularly when light-cured bonding agents that combine primer and adhesive in a 1-bottle preparation are used. The objective of this study was to determine if the mode of polymerization of the bonding agent influences the strength of the attachment of autocured resin composite luting cements to dentin. The shear bond strength of 2 resin luting cements, Calibra and RelyX ARC, polymerized by autocuring, in combination with 4 different bonding agents, Scotchbond Multipurpose Plus, Prime & Bond NT, IntegraBond and Single Bond, polymerized to bovine dentin by light-curing, autocuring or dual-curing, was determined. The pH of each bonding agent and its components was measured. Two-way analysis of variance was used to test the effect of cement and adhesive on shear bond strength. For each bonding agent, the adhesive variable combined the factors product brand and mode of polymerization. With significant interaction among the above variables, the least square means of the 16 combinations of resin cement and adhesive were compared. There was no consistent relationship between shear bond strength and mode of polymerization of the bonding agent. Significant differences in bond strength were specific to the proprietary brand of bonding agent. The pH of the bonding agent depends on the manufacturer's formulation, and low pH may contribute to low bond strength. The low in vitro bond strength occurring with some combinations of bonding agent and resin cement could be clinically significant.

Nuclear moments and charge radii of argon isotopes between the neutron-shell closures N=20 and N=28

CERN Document Server

Blaum, K; Lassen, J; Lievens, P; Marinova, K; Neugart, R

2008-01-01

We report the measurement of optical isotope shifts for $^{40-44}\\!$Ar relative to $^{38}$Ar from which changes in the mean square nuclear charge radii across the 1$\\scriptstyle{f}_{7/2}$ neutron shell are deduced. In addition, the hyperfine structure of $^{41\\!}$Ar and $^{43}$Ar yields the spins, magnetic dipole and electric quadrupole moments, in particular the spin $\\,\\scriptstyle\\textrm{I}$ = 5/2 for $\\,^{43}\\!$Ar. The investigations were carried out by fast-beam collinear laser spectroscopy using highly sensitive detection based on optical pumping and state-selective collisional ionization. Mean square charge radii are now known from $^{32}$Ar to $^{46}$Ar, covering sd-shell as well as $\\scriptstyle{f}_{7/2}$-shell nuclei. They are discussed in the framework of spherical SGII Skyrme-type Hartree-Fock calculations, semi-empirically corrected for quadrupole core polarization. The Zamick-Talmi formula excellently describes the charge radii across the $\\scriptstyle{f}_{7/2}$ neutron shell, as it does for the...

Systematics of interaction and strong absorption radii determined from heavy-ion elastic scattering

International Nuclear Information System (INIS)

Birkelund, J.R.; Huizenga, J.R.

1977-01-01

Various methods for determining the strong absorption radius for light and intermediate mass nuclei are discussed. It is found that this determination in terms of the half-density radii of the target and projectile is more accurate over the whole range of available data than the other simple parametrizations. 62 references

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.

Hydrogen spillover in Pt-single-walled carbon nanotube composites: formation of stable C-H bonds.

Science.gov (United States)

Bhowmick, Ranadeep; Rajasekaran, Srivats; Friebel, Daniel; Beasley, Cara; Jiao, Liying; Ogasawara, Hirohito; Dai, Hongjie; Clemens, Bruce; Nilsson, Anders

2011-04-13

Using in situ electrical conductivity and ex situ X-ray photoelectron spectroscopy (XPS) measurements, we have examined how the hydrogen uptake of single-walled carbon nanotubes (SWNTs) is influenced by the addition of Pt nanoparticles. The conductivity of platinum-sputtered single-walled carbon nanotubes (Pt-SWNTs) during molecular hydrogen exposure decreased more rapidly than that of the corresponding pure SWNTs, which supports a hydrogenation mechanism facilitated by "spillover" of dissociated hydrogen from the Pt nanoparticles. C 1s XPS spectra indicate that the Pt-SWNTs store hydrogen by means of chemisorption, that is, covalent C-H bond formation: molecular hydrogen charging at elevated pressure (8.27 bar) and room temperature yielded Pt-SWNTs with up to 16 ± 1.5 at. % sp(3)-hybridized carbon atoms, which corresponds to a hydrogen-storage capacity of 1.2 wt % (excluding the weight of Pt nanoparticles). Pt-SWNTs prepared by the Langmuir-Blodgett (LB) technique exhibited the highest Pt/SWNT ratio and also the best hydrogen uptake. © 2011 American Chemical Society

A new perspective on charge radii around Z = 82

Energy Technology Data Exchange (ETDEWEB)

Cocolios, T. E., E-mail: thomas.cocolios@kuleuven.be [KU Leuven, Instituut voor Kern- en Stralingsfysica (Belgium)

2017-11-15

In the last 35 years, a large amount of data on the changes in the mean-square charge radii, δ〈r{sup 2}〉, around the lead region has been gathered. Isotopic chains are often normalised and compared to reduce the impact of systematic uncertainties of the extracted δ〈r{sup 2}〉 from the isotope shifts. However, this biased picture can obscure other interesting effects that are apparent in absolute scale. In this contribution, we review the extent of the knowledge on the δ〈r{sup 2}〉 in the lead region in addition to observations on the absolute scale.

Thai students' mental model of chemical bonding

Science.gov (United States)

Sarawan, Supawadee; Yuenyong, Chokchai

2018-01-01

This Research was finding the viewing about concept of chemical bonding is fundamental to subsequent learning of various other topics related to this concept in chemistry. Any conceptions about atomic structures that students have will be shown their further learning. The purpose of this study is to interviews conceptions held by high school chemistry students about metallic bonding and to reveal mental model of atomic structures show according to the educational level. With this aim, the questionnaire prepared making use of the literature and administered for analysis about mental model of chemical bonding. It was determined from the analysis of answers of questionnaire the 10th grade, 11th grade and 12th grade students. Finally, each was shown prompts in the form of focus cards derived from curriculum material that showed ways in which the bonding in specific metallic substances had been depicted. Students' responses revealed that learners across all three levels prefer simple, realistic mental models for metallic bonding and reveal to chemical bonding.

Integration of uniform design and quantum-behaved particle swarm optimization to the robust design for a railway vehicle suspension system under different wheel conicities and wheel rolling radii

Science.gov (United States)

Cheng, Yung-Chang; Lee, Cheng-Kang

2017-10-01

This paper proposes a systematic method, integrating the uniform design (UD) of experiments and quantum-behaved particle swarm optimization (QPSO), to solve the problem of a robust design for a railway vehicle suspension system. Based on the new nonlinear creep model derived from combining Hertz contact theory, Kalker's linear theory and a heuristic nonlinear creep model, the modeling and dynamic analysis of a 24 degree-of-freedom railway vehicle system were investigated. The Lyapunov indirect method was used to examine the effects of suspension parameters, wheel conicities and wheel rolling radii on critical hunting speeds. Generally, the critical hunting speeds of a vehicle system resulting from worn wheels with different wheel rolling radii are lower than those of a vehicle system having original wheels without different wheel rolling radii. Because of worn wheels, the critical hunting speed of a running railway vehicle substantially declines over the long term. For safety reasons, it is necessary to design the suspension system parameters to increase the robustness of the system and decrease the sensitive of wheel noises. By applying UD and QPSO, the nominal-the-best signal-to-noise ratio of the system was increased from -48.17 to -34.05 dB. The rate of improvement was 29.31%. This study has demonstrated that the integration of UD and QPSO can successfully reveal the optimal solution of suspension parameters for solving the robust design problem of a railway vehicle suspension system.

Effect of simulated pulpal pressure on composite bond strength to ...

African Journals Online (AJOL)

Statistical significance was determined by T-test (p < 0.05). There was a statistically significant difference in the mean microtensile bond strengths between the groups (p < 0.0005). Simulated pulpal pressure had a negative effect on microtensile bond strength of laser ablated dentin when Single Bond adhesive system was ...

Effect of double-layer application on bond quality of adhesive systems.

Science.gov (United States)

Fujiwara, Satoshi; Takamizawa, Toshiki; Barkmeier, Wayne W; Tsujimoto, Akimasa; Imai, Arisa; Watanabe, Hidehiko; Erickson, Robert L; Latta, Mark A; Nakatsuka, Toshiyuki; Miyazaki, Masashi

2018-01-01

The aim of this study was to determine the effect of double-layer application of universal adhesives on the bond quality and compare to other adhesive systems. Two universal adhesives used were in this study: Scotchbond Universal (SU), [3M ESPE] and Prime & Bond elect (PE), [Dentsply Caulk]. The conventional single-step self-etch adhesives G-ӕnial Bond (GB), [GC Corporation.] and BeautiBond (BB), [Shofu Inc.], and a two-step self-etch adhesive, Optibond XTR (OX), [Kerr Corporation], were used as comparison adhesives. Shear bond strengths (SBS) and shear fatigue strengths (SFS) to human enamel and dentin were measured in single application mode and double application mode. For each test condition, 15 specimens were prepared for SBS testing and 30 specimens for SFS testing. Enamel and dentin SBS of the universal adhesives in the double application mode were significantly higher than those of the single application mode. In addition, the universal adhesives in the double application mode had significantly higher dentin SFS values than those of the single application mode. The two-step self-etch adhesive OX tended to have lower bond strengths in the double application mode, regardless of the test method or adherent substrate. The double application mode is effective in enhancing SBS and SFS of universal adhesives, but not conventional two-step self-etch adhesives. These results suggest that, although the double application mode may enhance the bonding quality of a universal adhesive, it may be counter-productive for two-step self-etch adhesives in clinical use. Copyright © 2017 Elsevier Ltd. All rights reserved.

Crystallographic characterization of single-ortho, N-substituted acetanilide derivatives

International Nuclear Information System (INIS)

Boeyens, J.C.A.; Denner, L.; Painter, S.; Staskun, B.

1987-01-01

The crystal and molecular structures of the three single-ortho, N-substituted amide derivatives, acet-2'-bromo-N-(p-nitrobenzyl)anilide, 3',5'-dimethyl-N-ethyl-2,2,2',4'-tetrachlorobenzoylacetanilide, and difluoro[(1-phenyl-2-(o-ethylphenyl-N-benzylcarbamoyl)vinyl)oxy]borane, have been determined by X-ray diffraction analysis. In each case, the amide carbonyl group was found in the exo-conformation, independent of the nature of the acyl group. The observed conformations correlate well with solution structures, inferred from n.m.r. data

Hot Tip: Nominal Exchange Rates and Inflation Indexed Bond Yields

OpenAIRE

Richard H. Clarida

2013-01-01

This paper derives a structural relationship between the nominal exchange rate, national price levels, and observed yields on long maturity inflation - indexed bonds. This relationship can be interpreted as defining the fair value of the exchange rate that will prevail in any model or real world economy in which inflation indexed bonds are traded. An advantage of our derivation is that it does not require restrictive assumptions on financial market equilibrium to be operational. We take our t...

Triangular and honeycomb lattices bond-diluted Ising ferromagnet: critical frontier

International Nuclear Information System (INIS)

Magalhaes, A.C.N. de; Schwaccheim, G.; Tsallis, C.

1982-01-01

Within a real space renormalization group framework (12 different procedures, all of them using star-triangle and duality-type transformations) accurate approximations for the critical frontiers associated with the quenched bond-diluted first-neighbour spin- 1 / 2 Ising ferromagnet on triangular and honeycomb lattices are calculated. All of them provide, in both pure bond percolation and pure Ising limits, the exact critical points and exact or almost exact derivatives in the p-t space (p is the bond independent occupancy probability and t tanh J/k(sub B)T). The best numerical proposals lead to the exact derivative in the pure percolation limit (p = p(sub c)) and, in what concerns the pure Ising limit (p = 1) derivative, to a 0.15% error for the triangular lattice and to a 0.96% error for the honeycomb one; in the intermediate region (p(sub c) [pt

XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.

Science.gov (United States)

Mohanraj, J; Capria, E; Benevoli, L; Perucchi, A; Demitri, N; Fraleoni-Morgera, A

2018-01-17

The anisotropic thermal expansion properties of an organic semiconducting single crystal constituted by 4-hydroxycyanobenzene (4HCB) have been probed by XRD in the range 120-300 K. The anisotropic thermal expansion coefficients for the three crystallographic axes and for the crystal volume have been determined. A careful analysis of the crystal structure revealed that the two different H-bonds stemming from the two independent, differently oriented 4HCB molecules composing the unit cell have different rearrangement patterns upon temperature variations, in terms of both bond length and bond angle. Linearly Polarized Mid InfraRed (LP-MIR) measurements carried out in the same temperature range, focused on the O-H bond spectral region, confirm this finding. The same LP-MIR measurements, on the basis of a semi-empirical relation and of geometrical considerations and assumptions, allowed calculation of the -CNH-O- hydrogen bond length along the a and b axes of the crystal. In turn, the so-calculated -CNH-O- bond lengths were used to derive the thermal expansion coefficients along the corresponding crystal axes, as well as the volumetric one, using just the LP-MIR data. Reasonable to good agreement with the same values obtained from XRD measurements was obtained. This proof-of-principle opens interesting perspectives about the possible development of a rapid, low cost and industry-friendly assessment of the thermal expansion properties of organic semiconducting single crystals (OSSCs) involving hydrogen bonds.

Shear bond strength of hydrophilic adhesive systems to enamel.

Science.gov (United States)

Hara, A T; Amaral, C M; Pimenta, L A; Sinhoreti, M A

1999-08-01

To compare the enamel shear bond strength of four hydrophilic adhesive systems: one multiple-bottle (Scotchbond Multi-Purpose Plus), two one-bottle (Stae, Single Bond) and one self-etching (Etch & Prime). 120 bovine incisor teeth were obtained, embedded in polyester resin, polished to 600 grit to form standardized enamel surfaces, and randomly assigned to four groups (n = 30). Each adhesive system was used on enamel according to the manufacturer's instructions, and resin-based composite (Z100) cylinders with 3 mm diameter and 5 mm height were bonded. Specimens were stored in humid environment for 1 week, and bond strength was determined using a universal testing machine, at a crosshead speed of 0.5 mm/minute. The mean shear bond strength values (MPa +/- SD) were: Single Bond: 24.28 +/- 5.27 (a); Scotchbond Multi-Purpose Plus: 21.18 +/- 4.35 (ab); Stae: 19.56 +/- 4.71 (b); Etch & Prime 3.0: 15.13 +/- 4.92 (c). ANOVA revealed significant difference in means (P < 0.01) and Tukey's test showed the statistical differences that are expressed by different letters for each group. It could be concluded that the self-etching adhesive system did not provide as good a bond to enamel surface, as did the one- and multiple-bottle systems.

Research on Flow Pattern of Nitrogen Tetroxide Liquid in the Different Bend Radii Pipes

Directory of Open Access Journals (Sweden)

Hao Pengfei

2016-01-01

Full Text Available N2O4 is a common rocket fuel propellants, it has the characteristics of low boiling point and a large viscosity , the friction between viscosity fluids and pipeline dramatic leads to a huge sticky heat, therefore, the vaporization phenomenon often occurs in the pipeline, particularly in bending of the viscous heat. For this reason, the research of the different bending radii vaporized fluid conditions for optimizing the piping and precise the filling flow is significant. In this paper, the MIXTURE mixed flow model is used to achieve the numerical simulation the pipelines filling of the three different bending radii, it still have not solved the mass transfer problem between the different phases. Therefore, the custom functions are needed to define the mass transfer problems from the liquid phase to the vapor phase. Though the contrast among the volume phase cloud of six different elbow models , we have the following conclusions: 1 In the entire pipeline transportation, the distribution vaporization rate from the inlet pipe to the outlet pipe follows the distribution of the first increasing and then decreasing, the gas rates of the elbow area is highest; 2Analyzing the sticky heat for different bend radii, we have the conclusion that the lowest bending vaporization the of the optimal radius is 0.45m. The above conclusions are drawn in good agreement with the actual law, can effectively guide the engineering practice, have important significance for the future design for the optimization of the fuel pipeline transportation.

Quantitative modeling assesses the contribution of bond strengthening, rebinding and force sharing to the avidity of biomolecule interactions.

Directory of Open Access Journals (Sweden)

Valentina Lo Schiavo

Full Text Available Cell adhesion is mediated by numerous membrane receptors. It is desirable to derive the outcome of a cell-surface encounter from the molecular properties of interacting receptors and ligands. However, conventional parameters such as affinity or kinetic constants are often insufficient to account for receptor efficiency. Avidity is a qualitative concept frequently used to describe biomolecule interactions: this includes incompletely defined properties such as the capacity to form multivalent attachments. The aim of this study is to produce a working description of monovalent attachments formed by a model system, then to measure and interpret the behavior of divalent attachments under force. We investigated attachments between antibody-coated microspheres and surfaces coated with sparse monomeric or dimeric ligands. When bonds were subjected to a pulling force, they exhibited both a force-dependent dissociation consistent with Bell's empirical formula and a force- and time-dependent strengthening well described by a single parameter. Divalent attachments were stronger and less dependent on forces than monovalent ones. The proportion of divalent attachments resisting a force of 30 piconewtons for at least 5 s was 3.7 fold higher than that of monovalent attachments. Quantitative modeling showed that this required rebinding, i.e. additional bond formation between surfaces linked by divalent receptors forming only one bond. Further, experimental data were compatible with but did not require stress sharing between bonds within divalent attachments. Thus many ligand-receptor interactions do not behave as single-step reactions in the millisecond to second timescale. Rather, they exhibit progressive stabilization. This explains the high efficiency of multimerized or clustered receptors even when bonds are only subjected to moderate forces. Our approach provides a quantitative way of relating binding avidity to measurable parameters including bond

Quantitative Modeling Assesses the Contribution of Bond Strengthening, Rebinding and Force Sharing to the Avidity of Biomolecule Interactions

Science.gov (United States)

Lo Schiavo, Valentina; Robert, Philippe; Limozin, Laurent; Bongrand, Pierre

2012-01-01

Cell adhesion is mediated by numerous membrane receptors. It is desirable to derive the outcome of a cell-surface encounter from the molecular properties of interacting receptors and ligands. However, conventional parameters such as affinity or kinetic constants are often insufficient to account for receptor efficiency. Avidity is a qualitative concept frequently used to describe biomolecule interactions: this includes incompletely defined properties such as the capacity to form multivalent attachments. The aim of this study is to produce a working description of monovalent attachments formed by a model system, then to measure and interpret the behavior of divalent attachments under force. We investigated attachments between antibody-coated microspheres and surfaces coated with sparse monomeric or dimeric ligands. When bonds were subjected to a pulling force, they exhibited both a force-dependent dissociation consistent with Bell’s empirical formula and a force- and time-dependent strengthening well described by a single parameter. Divalent attachments were stronger and less dependent on forces than monovalent ones. The proportion of divalent attachments resisting a force of 30 piconewtons for at least 5 s was 3.7 fold higher than that of monovalent attachments. Quantitative modeling showed that this required rebinding, i.e. additional bond formation between surfaces linked by divalent receptors forming only one bond. Further, experimental data were compatible with but did not require stress sharing between bonds within divalent attachments. Thus many ligand-receptor interactions do not behave as single-step reactions in the millisecond to second timescale. Rather, they exhibit progressive stabilization. This explains the high efficiency of multimerized or clustered receptors even when bonds are only subjected to moderate forces. Our approach provides a quantitative way of relating binding avidity to measurable parameters including bond maturation, rebinding and

Laser measurements of radii and moments of barium nuclei near the proton drip line

International Nuclear Information System (INIS)

Eastham; Smith, J.R.H.; Groves, J.

1987-01-01

A new technique of laser spectroscopy has been used to measure the magnetic dipole and electric quadrupole moment of /sup 121/Ba, and the r.m.s. charge radii of /sup 120,121/Ba. The results are discussed in terms of the unified model

Single-Phase Phase-Locked Loop Based on Derivative Elements

DEFF Research Database (Denmark)

Guan, Qingxin; Zhang, Yu; Kang, Yong

2017-01-01

High-performance phase-locked loops (PLLs) are critical for power control in grid-connected systems. This paper presents a new method of designing a PLL for single-phase systems based on derivative elements (DEs). The quadrature signal generator (QSG) is constructed by two DEs with the same...... PLL to achieve high performance when the grid frequency changes rapidly. This paper presents the model of the PLL and a theoretical performance analysis with respect to both the frequency-domain and time-domain behavior. The error arising from the discretization process is also compensated, ensuring...

Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen

Science.gov (United States)

Nieman, Reed; Das, Anita; Aquino, Adélia J. A.; Amorim, Rodrigo G.; Machado, Francisco B. C.; Lischka, Hans

2017-01-01

Graphene is regarded as one of the most promising materials for nanoelectronics applications. Defects play an important role in modulating its electronic properties and also enhance its chemical reactivity. In this work the reactivity of single vacancies (SV) and double vacancies (DV) in reaction with a hydrogen atom Hr is studied. Because of the complicated open shell electronic structures of these defects due to dangling bonds, multireference configuration interaction (MRCI) methods are being used in combination with a previously developed defect model based on pyrene. Comparison of the stability of products derived from Csbnd Hr bond formation with different carbon atoms of the different polyaromatic hydrocarbons is made. In the single vacancy case the most stable structure is the one where the incoming hydrogen is bound to the carbon atom carrying the dangling bond. However, stable Csbnd Hr bonded structures are also observed in the five-membered ring of the single vacancy. In the double vacancy, most stable bonding of the reactant Hr atom is found in the five-membered rings. In total, Csbnd Hr bonds, corresponding to local energy minimum structures, are formed with all carbon atoms in the different defect systems and the pyrene itself. Reaction profiles for the four lowest electronic states show in the case of a single vacancy a complex picture of curve crossings and avoided crossings which will give rise to a complex nonadiabatic reaction dynamics involving several electronic states.

Relationship between surface area for adhesion and tensile bond strength--evaluation of a micro-tensile bond test.

Science.gov (United States)

Sano, H; Shono, T; Sonoda, H; Takatsu, T; Ciucchi, B; Carvalho, R; Pashley, D H

1994-07-01

The purpose of this study was to test the null hypothesis that there is no relationship between the bonded surface area of dentin and the tensile strength of adhesive materials. The enamel was removed from the occlusal surface of extracted human third molars, and the entire flat surface was covered with resin composite bonded to the dentin to form a flat resin composite crown. Twenty-four hours later, the bonded specimens were sectioned parallel to the long axis of the tooth into 10-20 thin sections whose upper part was composed of resin composite with the lower half being dentin. These small sections were trimmed using a high speed diamond bur into an hourglass shape with the narrowest portion at the bonded interface. Surface area was varied by altering the specimen thickness and width. Tensile bond strength was measured using custom-made grips in a universal testing machine. Tensile bond strength was inversely related to bonded surface area. At surface areas below 0.4 mm2, the tensile bond strengths were about 55 MPa for Clearfil Liner Bond 2 (Kuraray Co., Ltd.), 38 MPa for Scotchbond MP (3M Dental Products), and 20 MPa for Vitremer (3M Dental Products). At these small surface areas all of the bond failures were adhesive in nature. This new method permits measurement of high bond strengths without cohesive failure of dentin. It also permits multiple measurements to be made within a single tooth.

Bonding performance of universal adhesives to er,cr:YSGG laser-irradiated enamel.

Science.gov (United States)

Ayar, Muhammet Kerim; Erdemir, Fatih

2017-04-01

Universal adhesives have been recently introduced for use as self-etch or etch-and-rinse adhesives depending on the dental substrate and clinical condition. However, their bonding effectiveness to laser-irradiated enamel is still not well-known. Thus, the aim of this study was to compare the shear bond strength (SBS) of universal adhesives (Single Bond Universal; Nova Compo-B Plus) applied to Er,Cr:YSGG laser-irradiated enamel with SBS of the same adhesives applied in self-etch and acid-etching modes, respectively. Crown segments of sixty bovine incisors were embedded into standardized acrylic blocks. Flattened enamel surfaces were prepared. Specimens were divided into six groups according to universal adhesives and application modes randomly (n = 10), as follows: Single Bond Universal/acid-etching mode; Nova Compo-B Plus/acid-etching mode; Single Bond Universal/self-etching mode; Nova Compo-B Plus/self-etching mode; and Single Bond Universal/Er,Cr:YSGG Laser-etching mode; Nova Compo-B Plus/Er,Cr:YSGG Laser-etching mode. After surface treatments, universal adhesives were applied onto surfaces. SBS was determined after storage in water for 24 h using a universal testing machine with a crosshead speed of 0.5 mm min -1 . Failure modes were evaluated using a stereomicroscope. Data was analyzed using two-way of analyses of variances (ANOVA) (p = 0.05). Two-way ANOVA revealed that adhesive had no effect on SBS (p = 0.88), but application mode significantly influenced SBS (p = 0.00). Acid-etching significantly increased SBS, whereas there are no significant differences between self-etch mode and laser-etching for both adhesives. The bond strength of universal adhesives may depend on application mode. Acid etching may significantly increase bond strength, while laser etching may provide similar bond strength when compared to self-etch mode. © 2016 Wiley Periodicals, Inc.

A Global Stock and Bond Model

OpenAIRE

Connor, Gregory

1996-01-01

Factor models are now widely used to support asset selection decisions. Global asset allocation, the allocation between stocks versus bonds and among nations, usually relies instead on correlation analysis of international equity and bond indexes. It would be preferable to have a single integrated framework for both asset selection and asset allocation. This framework would require a factor model applicable at an asset or country level, as well as at a global level,...

Single-Molecule Tribology: Force Microscopy Manipulation of a Porphyrin Derivative on a Copper Surface.

Science.gov (United States)

Pawlak, Rémy; Ouyang, Wengen; Filippov, Alexander E; Kalikhman-Razvozov, Lena; Kawai, Shigeki; Glatzel, Thilo; Gnecco, Enrico; Baratoff, Alexis; Zheng, Quanshui; Hod, Oded; Urbakh, Michael; Meyer, Ernst

2016-01-26

The low-temperature mechanical response of a single porphyrin molecule attached to the apex of an atomic force microscope (AFM) tip during vertical and lateral manipulations is studied. We find that approach-retraction cycles as well as surface scanning with the terminated tip result in atomic-scale friction patterns induced by the internal reorientations of the molecule. With a joint experimental and computational effort, we identify the dicyanophenyl side groups of the molecule interacting with the surface as the dominant factor determining the observed frictional behavior. To this end, we developed a generalized Prandtl-Tomlinson model parametrized using density functional theory calculations that includes the internal degrees of freedom of the side group with respect to the core and its interactions with the underlying surface. We demonstrate that the friction pattern results from the variations of the bond length and bond angles between the dicyanophenyl side group and the porphyrin backbone as well as those of the CN group facing the surface during the lateral and vertical motion of the AFM tip.

Experimental Study on Steel to FRP Bonded Lap Joints in Marine Applications

Directory of Open Access Journals (Sweden)

Çiçek Özes

2015-01-01

Full Text Available Steel structures coated with fiber-reinforced polymer (FRP composites have gained wide acceptance in marine industry due to their high strength-to-weight ratio, good protection from environmental degradation, and impact loads. In this study, adhesive bonding performance of single-lap bonded joints composed of steel coated with FRP has been investigated experimentally for three different surface roughness and two epoxy types. Single-lap bonded joints have been tested under tensile loading. The adhesive bonding performance has been evaluated by calculating the strain energy values. The results reveal that the surface roughness of steel has a significant effect on the bonding performance of steel to FRP combinations and the performance of the resin can be improved by using the primer in an economical way.

A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems

Directory of Open Access Journals (Sweden)

Christer B. Aakeröy

2015-09-01

Full Text Available As halogen bonds gain prevalence in supramolecular synthesis and materials chemistry, it has become necessary to examine more closely how such interactions compete with or complement hydrogen bonds whenever both are present within the same system. As hydrogen and halogen bonds have several fundamental features in common, it is often difficult to predict which will be the primary interaction in a supramolecular system, especially as they have comparable strength and geometric requirements. To address this challenge, a series of molecules containing both hydrogen- and halogen-bond donors were co-crystallized with various monotopic, ditopic symmetric and ditopic asymmetric acceptor molecules. The outcome of each reaction was examined using IR spectroscopy and, whenever possible, single-crystal X-ray diffraction. 24 crystal structures were obtained and subsequently analyzed, and the synthon preferences of the competing hydrogen- and halogen-bond donors were rationalized against a background of calculated molecular electrostatic potential values. It has been shown that readily accessible electrostatic potentials can offer useful practical guidelines for predicting the most likely primary synthons in these co-crystals as long as the potential differences are weighted appropriately.

Bonding, Achievement, and Activities: School Bonding, Academic Achievement, and Participation in Extracurricular Activities

Science.gov (United States)

Howard, Anissa K.; Ziomek-Daigle, Jolie

2009-01-01

Utilizing a single-group interrupted time series design (Creswell, 2003), this pilot study examined the relationship between academic achievement, school bonding, and the extracurricular activity participation of "uninvolved" students (n=11) who participated in a voluntary support group at a suburban high school in the southeast. Results…

Monte Carlo simulation of AB-copolymers with saturating bonds

DEFF Research Database (Denmark)

Chertovich, A.C.; Ivanov, V.A.; Khokhlov, A.R.

2003-01-01

Structural transitions in a single AB-copolymer chain where saturating bonds can be formed between A- and B-units are studied by means of Monte Carlo computer simulations using the bond fluctuation model. Three transitions are found, coil-globule, coil-hairpin and globule-hairpin, depending...

Expected Business Conditions and Bond Risk Premia

DEFF Research Database (Denmark)

Eriksen, Jonas Nygaard

This paper studies the predictability of bond risk premia by means of expectations to future business conditions using survey forecasts from the Survey of Professional Forecasters. We show that expected business conditions consistently affect excess bond returns and that the inclusion of expected...... business conditions in standard predictive regressions improve forecast performance relative to models using information derived from the current term structure or macroeconomic variables. The results are confirmed in a real-time out-of-sample exercise, where the predictive accuracy of the models...... is evaluated both statistically and from the perspective of a mean-variance investor that trades in the bond market....

Synthesis of new oxindole derivatives containing benzothiazole and thiazolidinone moieties using nano silica-bonded 5-n-propyl-octahydro-pyrimido[1,2-a]azepinium chloride (NSB-DBU) as catalyst

OpenAIRE

BAHARFAR, ROBABEH; SHARIATI, NARGES

2015-01-01

A facile one-pot synthesis of novel oxindole derivatives bearing benzothiazolylmethyl-2-thioxothiazolidin-4-one was accomplished via one-pot reaction of 5-oxoindolinylidene rhodanine-3-acetic acid derivatives, 2-aminothiophenol, and triphenyl phosphite in the presence of tetrabutylammonium bromide (TBAB) and nano silica-bonded 5-n-propyl-octahydro-pyrimido[1,2-a]azepinium chloride (NSB-DBU) as heterogeneous reusable nanocatalyst. The target compounds were obtained in excellent yields (...

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

International Nuclear Information System (INIS)

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

2013-01-01

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

Best-Estimates in Bond Markets with Reinvestment Risk

Directory of Open Access Journals (Sweden)

Anne MacKay

2015-07-01

Full Text Available The concept of best-estimate, prescribed by regulators to value insurance liabilities for accounting and solvency purposes, has recently been discussed extensively in the industry and related academic literature. To differentiate hedgeable and non-hedgeable risks in a general case, recent literature defines best-estimates using orthogonal projections of a claim on the space of replicable payoffs. In this paper, we apply this concept of best-estimate to long-maturity claims in a market with reinvestment risk, since in this case the total liability cannot easily be separated into hedgeable and non-hedgeable parts. We assume that a limited number of short-maturity bonds are traded, and derive the best-estimate price of bonds with longer maturities, thus obtaining a best-estimate yield curve. We therefore use the multifactor Vasiˇcek model and derive within this framework closed-form expressions for the best-estimate prices of long-term bonds.

Shear bond strength of composite bonded with three adhesives to Er,Cr:YSGG laser-prepared enamel.

Science.gov (United States)

Türkmen, Cafer; Sazak-Oveçoğlu, Hesna; Günday, Mahir; Güngör, Gülşad; Durkan, Meral; Oksüz, Mustafa

2010-06-01

To assess in vitro the shear bond strength of a nanohybrid composite resin bonded with three adhesive systems to enamel surfaces prepared with acid and Er,Cr:YSGG laser etching. Sixty extracted caries- and restoration-free human maxillary central incisors were used. The teeth were sectioned 2 mm below the cementoenamel junction. The crowns were embedded in autopolymerizing acrylic resin with the labial surfaces facing up. The labial surfaces were prepared with 0.5-mm reduction to receive composite veneers. Thirty specimens were etched with Er,Cr:YSGG laser. This group was also divided into three subgroups, and the following three bonding systems were then applied on the laser groups and the other three unlased groups: (1) 37% phosphoric acid etch + Bond 1 primer/adhesive (Pentron); (2) Nano-bond self-etch primer (Pentron) + Nano-bond adhesive (Pentron); and (3) all-in-one adhesive-single dose (Futurabond NR, Voco). All of the groups were restored with a nanohybrid composite resin (Smile, Pentron). Shear bond strength was measured with a Zwick universal test device with a knife-edge loading head. The data were analyzed with two-factor ANOVA. There were no significant differences in shear bond strength between self-etch primer + adhesive and all-in-one adhesive systems for nonetched and laser-etched enamel groups (P > .05). However, bond strength values for the laser-etched + Bond 1 primer/adhesive group (48.00 +/- 13.86 MPa) were significantly higher than the 37% phosphoric acid + Bond 1 primer/adhesive group (38.95 +/- 20.07 MPa) (P enamel surface more effectively than 37% phosphoric acid for subsequent attachment of composite material.

Relativistic calculations of screening parameters and atomic radii of neutral atoms

Science.gov (United States)

Guerra, M.; Amaro, P.; Santos, J. P.; Indelicato, P.

2017-09-01

Calculations of the effective nuclear charge for elements with 1 ≤ Z ≤ 118 have been performed in a Dirac-Fock approach including all relativistic effects as well as contributions from quantum electrodynamics. Maximum charge density for every subshell of every element in the periodic table was also computed in the same framework as well as atomic radii based on the total charge density. Results were compared with the extensively cited works of Clementi et al., obtained in the 1960s with Roothan's self-consistent-field method.

Analysis of a flip-chip bonded tunable high-temperature superconducting coplanar waveguide resonator using the conformal mapping technique

CERN Document Server

Misra, M; Murakami, H; Tonouchi, M

2003-01-01

We have studied the tuning properties of a high-temperature superconducting (HTS) half-wavelength coplanar waveguide (CPW) resonator operating at 5 GHz. The tuning schemes are based on flip-chip bonding of an electrically tunable ferroelectric (FE) thin film and a mechanically movable low-loss single crystal on top of the resonator. Using the conformal mapping method, closed-form analytical expressions have been derived for a flip-chip bonded conductor-backed and top-shielded CPW transmission line. The obtained expressions are used to analyse the volume effect of the FE thin film and the gap between the flip-chip and the CPW resonator on the tuning properties of the device. It has been found that large frequency modulation of the resonator produces impedance mismatch, which can considerably enhance the insertion loss of high-performance HTS microwave devices. Analysis also suggests that, for electrically tunable devices, flip-chip bonded FE thin films on HTS CPW devices provide a relatively higher performance...

Ultrasonic friction power during thermosonic Au and Cu ball bonding

International Nuclear Information System (INIS)

Shah, A; Mayer, M; Zhou, Y; Qin, I; Huynh, C; Meyer, M

2010-01-01

The ultrasonic friction power during thermosonic ball bonding with Au and Cu wires, both 25 μm in diameter, is derived with an improved method from experimental measurements during the bonding process. Experimental data include the current delivered to the ultrasonic transducer and the tangential force measured using piezoresistive microsensors integrated close to the Al bonding pad. The improvement results from a new, more accurate method to derive the mechanical compliance of the ultrasonic system. The method employs a bond process modification in which the ultrasonic current is ramped up sequentially in three steps. In the first two steps, the ultrasonic current is set to levels that are too low to cause sliding. The bonding takes place during the third step, when the current is ramped up to the optimum value required for making good quality bonds. The ultrasonic compliance values are derived from the first two steps and are 8.2 ± 0.5 μm N -1 and 7.7 ± 0.5 μm N -1 for the Au and Cu processes, respectively. These values are determined within an average error estimate of ±6%, substantially lower than the ±10% estimated with a previously reported method. The ultrasonic compliance in the case of Au is 6% higher due to the lower elastic modulus of Au compared with that of Cu. Typical maximum values of relative sliding amplitude of ultrasonic friction at the interface are 655 nm and 766 nm for the Au and Cu processes. These values are 81% of the free-air vibration amplitude of the bonding capillary tip for the respective ultrasonic current settings. Due to bond growth, which damps relative motion between the ball and the pad, the final relative amplitude at the bond interface is reduced to 4% of the equivalent free-air amplitude. Even though the maximum value of relative amplitude is 17% higher in the Cu process compared with the Au process, the average total interfacial sliding is 519 μm in the Cu process, which is 31% lower than that in the Au process (759 �

The influence of hydrogen bonding on partition coefficients

Science.gov (United States)

Borges, Nádia Melo; Kenny, Peter W.; Montanari, Carlos A.; Prokopczyk, Igor M.; Ribeiro, Jean F. R.; Rocha, Josmar R.; Sartori, Geraldo Rodrigues

2017-02-01

This Perspective explores how consideration of hydrogen bonding can be used to both predict and better understand partition coefficients. It is shown how polarity of both compounds and substructures can be estimated from measured alkane/water partition coefficients. When polarity is defined in this manner, hydrogen bond donors are typically less polar than hydrogen bond acceptors. Analysis of alkane/water partition coefficients in conjunction with molecular electrostatic potential calculations suggests that aromatic chloro substituents may be less lipophilic than is generally believed and that some of the effect of chloro-substitution stems from making the aromatic π-cloud less available to hydrogen bond donors. Relationships between polarity and calculated hydrogen bond basicity are derived for aromatic nitrogen and carbonyl oxygen. Aligned hydrogen bond acceptors appear to present special challenges for prediction of alkane/water partition coefficients and this may reflect `frustration' of solvation resulting from overlapping hydration spheres. It is also shown how calculated hydrogen bond basicity can be used to model the effect of aromatic aza-substitution on octanol/water partition coefficients.

Microstructure and bonding mechanism of Al/Ti bonded joint using Al-10Si-1Mg filler metal

International Nuclear Information System (INIS)

Sohn, Woong H.; Bong, Ha H.; Hong, Soon H.

2003-01-01

The microstructures and liquid state diffusion bonding mechanism of cp-Ti to 1050 Al using an Al-10.0wt.%Si-1.0wt.%Mg filler metal with 100 μm in thickness have been investigated at 620 deg. C under 1x10 -4 Torr. The effects of bonding process parameters on microstructure of bonded joint have been analyzed by using an optical microscope, AES, scanning electron microscopy and EDS. The interfacial bond strength of Al/Ti bonded joints was measured by the single lap shear test. The results show that the bonding at the interface between Al and filler metal proceeds by wetting the Al with molten filler metal, and followed by removal of oxide layer on surface of Al. The interface between Al and filler metal moved during the isothermal solidification of filler metal by the diffusion of Si from filler metal into Al layer. The interface between Al and filler metal became curved in shape with increasing bonding time due to capillary force at grain boundaries. The bonding at the interface between Ti and filler metal proceeds by the formation of two different intermetallic compound layers, identified as Al 5 Si 12 Ti 7 and Al 12 Si 3 Ti 5 , followed by the growth of the intermetallic compound layers. The interfacial bond strength at Al/Ti joint increased with increasing bonding time up to 25 min at 620 deg. C. However, the interfacial bond strength of Al/Ti joint decreased after bonding time of 25 min at 620 deg. C due to formation of cavities in Al near Al/intermetallic interfaces

Dynamic strain distribution measurement and crack detection of an adhesive-bonded single-lap joint under cyclic loading using embedded FBG

International Nuclear Information System (INIS)

Ning, Xiaoguang; Murayama, Hideaki; Kageyama, Kazuro; Wada, Daichi; Kanai, Makoto; Ohsawa, Isamu; Igawa, Hirotaka

2014-01-01

In this study, the dynamic strain distribution measurement of an adhesive-bonded single-lap joint was carried out in a cyclic load test using a fiber Bragg grating (FBG) sensor embedded into the adhesive/adherend interface along the overlap length direction. Unidirectional carbon fiber reinforced plastic (CFRP) substrates were bonded by epoxy resin to form the joint, and the FBG sensor was embedded into the surface of one substrate during its curing. The measurement was carried out with a sampling rate of 5 Hz by the sensing system, based on the optical frequency domain reflectometry (OFDR) throughout the test. A finite element analysis (FEA) was performed for the measurement evaluation using a three-dimensional model, which included the embedded FBG sensor. The crack detection method, based on the longitudinal strain distribution measurement, was introduced and performed to estimate the cracks that occurred at the adhesive/adherend interface in the test. (paper)

Commissioning of a new photon detection system for charge radii measurements of neutron-deficient Ca

Science.gov (United States)

Watkins, J.; Garand, D.; Miller, A. J.; Minamisono, K.; Everett, N.; Powel, R. C.; Maaß, B.; Nörtershäuser, W.; Kalman, C.; Lantis, J.; Kujawa, C.; Mantica, P.

2017-09-01

Calcium is unique for its possession of two stable isotopes of ``doubly magic'' nuclei at proton and neutron numbers (Z , N) = (20 , 20) and (20 , 28) . Recent charge radii measurements of neutron-rich calcium isotopes yielded an upward trend beyond current theoretical predictions. At the BECOLA facility at NSCL/MSU, Ca charge radii measurements will be extended to the neutron-deficient regime using collinear laser spectroscopy. A new photon detection system with an ellipsoidal reflector and a compound parabolic concentrator has been commissioned for the experiment. The system increases the signal-to-noise ratio by reducing background, which is critical for the low production rates of the Ca experiment. Details of the system and results of the characterization tests will be discussed. Work supported in part by NSF Grant PHY-15-65546, U.S. DOE Grant DE-NA0002924 and by the Deutsche Forschungsgemeinschaft Grant SFB 1245.

Hydrogen Bonding: Between Strengthening the Crystal Packing and Improving Solubility of Three Haloperidol Derivatives.

Science.gov (United States)

Saluja, Hardeep; Mehanna, Ahmed; Panicucci, Riccardo; Atef, Eman

2016-06-01

The purpose of this study is to confirm the impact of polar functional groups on inter and intra-molecular hydrogen bonding in haloperidol (HP) and droperidol (DP) and, hence, their effects on dissolution using a new approach. To confirm our theory, a new molecule: deshydroxy-haloperidol (DHP) was designed and its synthesis was requested from a contract laboratory. The molecule was then studied and compared to DP and HP. Unlike DHP, both the HP and DP molecules have hydrogen donor groups, therefore, DHP was used to confirm the relative effects of the hydrogen donor group on solubility and crystal packing. The solid dispersions of the three structurally related molecules: HP, DP, and DHP were prepared using PVPK30, and characterized using XRPD and IR. A comparative dissolution study was carried out in aqueous medium. The absence of a hydrogen bonding donor group in DHP resulted in an unexpected increase in its aqueous solubility and dissolution rate from solid dispersion, which is attributed to weaker crystal pack. The increased dissolution rate of HP and DP from solid dispersions is attributed to drug-polymer hydrogen bonding that interferes with the drug-drug intermolecular hydrogen bonding and provides thermodynamic stability of the dispersed drug molecules. The drug-drug intermolecular hydrogen bond is the driving force for precipitation and crystal packing.

Hydrogen Bonding: Between Strengthening the Crystal Packing and Improving Solubility of Three Haloperidol Derivatives

Directory of Open Access Journals (Sweden)

Hardeep Saluja

2016-06-01

Full Text Available The purpose of this study is to confirm the impact of polar functional groups on inter and intra-molecular hydrogen bonding in haloperidol (HP and droperidol (DP and, hence, their effects on dissolution using a new approach. To confirm our theory, a new molecule: deshydroxy-haloperidol (DHP was designed and its synthesis was requested from a contract laboratory. The molecule was then studied and compared to DP and HP. Unlike DHP, both the HP and DP molecules have hydrogen donor groups, therefore, DHP was used to confirm the relative effects of the hydrogen donor group on solubility and crystal packing. The solid dispersions of the three structurally related molecules: HP, DP, and DHP were prepared using PVPK30, and characterized using XRPD and IR. A comparative dissolution study was carried out in aqueous medium. The absence of a hydrogen bonding donor group in DHP resulted in an unexpected increase in its aqueous solubility and dissolution rate from solid dispersion, which is attributed to weaker crystal pack. The increased dissolution rate of HP and DP from solid dispersions is attributed to drug-polymer hydrogen bonding that interferes with the drug-drug intermolecular hydrogen bonding and provides thermodynamic stability of the dispersed drug molecules. The drug-drug intermolecular hydrogen bond is the driving force for precipitation and crystal packing.

Effect of collagen fibrils removal on shear bond strength of total etch and self etch adhesive systems

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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

Optimization of the bubble radius in a moving single bubble sonoluminescence

International Nuclear Information System (INIS)

Mirheydari, Mona; Sadighi-Bonabi, Rasoul; Rezaee, Nastaran; Ebrahimi, Homa

2011-01-01

A complete study of the hydrodynamic force on a moving single bubble sonoluminescence in N-methylformamide is presented in this work. All forces exerted, trajectory, interior temperature and gas pressure are discussed. The maximum values of the calculated components of the hydrodynamic force for three different radii at the same driving pressure were compared, while the optimum bubble radius was determined. The maximum value of the buoyancy force appears at the start of bubble collapse, earlier than the other forces whose maximum values appear at the moment of bubble collapse. We verified that for radii larger than the optimum radius, the temperature peak value decreases.

Hydrogen bonding characterization in water and small molecules

Science.gov (United States)

Silvestrelli, Pier Luigi

2017-06-01

The prototypical hydrogen bond in water dimer and hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by first-principles calculations based on density functional theory, considering not only a standard generalized gradient approximation functional but also, for the water dimer, hybrid and van der Waals corrected functionals. We compute structural, energetic, and electrostatic (induced molecular dipole moments) properties. In particular, hydrogen bonds are characterized in terms of differential electron density distributions and profiles, and of the shifts of the centres of maximally localized Wannier functions. The information from the latter quantities can be conveyed to a single geometric bonding parameter that appears to be correlated with the Mayer bond order parameter and can be taken as an estimate of the covalent contribution to the hydrogen bond. By considering the water trimer, the cyclic water hexamer, and the hexagonal phase of ice, we also elucidate the importance of cooperative/anticooperative effects in hydrogen-bonding formation.

Kramers-Moyal expansion for stochastic differential equations with single and multiple delays: Applications to financial physics and neurophysics

International Nuclear Information System (INIS)

Frank, T.D.

2007-01-01

We present a generalized Kramers-Moyal expansion for stochastic differential equations with single and multiple delays. In particular, we show that the delay Fokker-Planck equation derived earlier in the literature is a special case of the proposed Kramers-Moyal expansion. Applications for bond pricing and a self-inhibitory neuron model are discussed

Effects of ultraviolet irradiation on bonding strength between Co-Cr alloy and citric acid-crosslinked gelatin matrix.

Science.gov (United States)

Inoue, Motoki; Sasaki, Makoto; Katada, Yasuyuki; Taguchi, Tetsushi

2014-02-01

Novel techniques for creating a strong bond between polymeric matrices and biometals are required. We immobilized polymeric matrices on the surface of biometal for drug-eluting stents through covalent bond. We performed to improve the bonding strength between a cobalt-chromium alloy and a citric acid-crosslinked gelatin matrix by ultraviolet irradiation on the surface of cobalt-chromium alloy. The ultraviolet irradiation effectively generated hydroxyl groups on the surface of the alloy. The bonding strength between the gelatin matrix and the alloy before ultraviolet irradiation was 0.38 ± 0.02 MPa, whereas it increased to 0.48 ± 0.02 MPa after ultraviolet irradiation. Surface analysis showed that the citric acid derivatives occurred on the surface of the cobalt-chromium alloy through ester bond. Therefore, ester bond formation between the citric acid derivatives active esters and the hydroxyl groups on the cobalt-chromium alloy contributed to the enhanced bonding strength. Ultraviolet irradiation and subsequent immobilization of a gelatin matrix using citric acid derivatives is thus an effective way to functionalize biometal surfaces.

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

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Deepa Basavaraj Benni

2014-01-01

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

Managing sovereign credit risk in bond portfolios

OpenAIRE

Bruder, Benjamin; Hereil, Pierre; Roncalli, Thierry

2011-01-01

With the recent development of the European debt crisis, traditional index bond management has been severely called into question. We focus here on the risk issues raised by the classical market-capitalization weighting scheme. We propose an approach to properly measure sovereign credit risk in a fixed-income portfolio. For that, we assume that CDS spreads follow a SABR process and we derive a sovereign credit risk measure based on CDS spreads and duration of portfolio bonds. We then consider...

Charge radii and electromagnetic moments of Li and Be isotopes from the ab initio no-core shell model

International Nuclear Information System (INIS)

Forssen, C.; Caurier, E.; Navratil, P.

2009-01-01

Recently, charge radii and ground-state electromagnetic moments of Li and Be isotopes were measured precisely. We have performed large-scale ab initio no-core shell model calculations for these isotopes using high-precision nucleon-nucleon potentials. The isotopic trends of our computed charge radii and quadrupole and magnetic-dipole moments are in good agreement with experimental results with the exception of the 11 Li charge radius. The magnetic moments are in particular well described, whereas the absolute magnitudes of the quadrupole moments are about 10% too small. The small magnitude of the 6 Li quadrupole moment is reproduced, and with the CD-Bonn NN potential, also its correct sign

The distribution of masses and radii of white-dwarf stars

International Nuclear Information System (INIS)

Shipman, H.L.

1978-01-01

The status of determinations of white dwarf radii by model atmosphere methods is reviewed. The results are that (i) the mean radius of a sample of 95 hydrogen-rich stars with parallaxes is 0.0131 R(Sun); (ii) the mean radius of a sample of 13 helium-rich stars is 0.011 R(Sun), indistinguishably different from the radius of the hydrogen-rich stars; and (iii) that the most serious limitation on our knowledge of the mean radius of white dwarfs is the influence of selection effects. An estimate of the selection effects indicates that the true mean white dwarf radius is near 0.011 R(Sun). (Auth.)

Charge radii and moments of tin nuclei by laser spectroscopy

International Nuclear Information System (INIS)

Anselment, M.; Bekk, K.; Hanser, A.; Hoeffgen, H.; Meisel, G.; Goering, S.; Rebel, H.; Schatz, G.

1986-04-01

The isotope shift and hyperfine structure of the optical Sn I resonance transition 5p 2 3 P 0 ->5p6s 3 P 1 at lambda=286.3 nm have been studied for 18 Sn nuclei including 2 isomers. Laser induced resonance fluorescence from a collimated atomic beam of tin was observed using a tunable cw dye laser with frequency doubler. The electromagnetic nuclear moments and changes of the mean square charge radii of the nuclear charge distributions were determined. The results are discussed with respect to the information they provide on the nuclear structure of the nuclei investigated; they are compared with various theoretical models. (orig.) [de

Synthesis, molecular modeling and structural characterization of vanillin derivatives as antimicrobial agents

Science.gov (United States)

Sun, Juan; Yin, Yong; Sheng, Gui-Hua; Yang, Zhi-Bo; Zhu, Hai-Liang

2013-05-01

Two vanillin derivatives have been designed and synthesized and their biological activities were also evaluated for antimicrobial activity. Their chemical structures are characterized by single crystal X-ray diffraction studies, 1H NMR, MS, and elemental analysis. Structural stabilization of them followed by intramolecular as well as intermolecular H-bonds makes these molecules as perfect examples in molecular recognition with self-complementary donor and acceptor units within a single molecule. Docking simulations have been performed to position compounds into the FtsZ active site to determine their probable binding model. Compound 3a shows the most potent biological activity, which may be a promising antimicrobial leading compound for the further research.

New Systematic CFD Methods to Calculate Static and Single Dynamic Stability Derivatives of Aircraft

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Bai-gang Mi

2017-01-01

Full Text Available Several new systematic methods for high fidelity and reliability calculation of static and single dynamic derivatives are proposed in this paper. Angle of attack step response is used to obtain static derivative directly; then translation acceleration dynamic derivative and rotary dynamic derivative can be calculated by employing the step response motion of rate of the angle of attack and unsteady motion of pitching angular velocity step response, respectively. Longitudinal stability derivative calculations of SACCON UCAV are taken as test cases for validation. Numerical results of all cases achieve good agreement with reference values or experiments data from wind tunnel, which indicate that the proposed methods can be considered as new tools in the process of design and production of advanced aircrafts for their high efficiency and precision.

Application of Bond Graph Modeling for Photovoltaic Module Simulation

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Madi S.

2016-01-01

Full Text Available In this paper, photovoltaic generator is represented using the bond-graph methodology. Starting from the equivalent circuit the bond graph and the block diagram of the photovoltaic generator have been derived. Upon applying bond graph elements and rules a mathematical model of the photovoltaic generator is obtained. Simulation results of this obtained model using real recorded data (irradiation and temperature at the Renewable Energies Development Centre in Bouzaréah – Algeria are obtained using MATLAB/SMULINK software. The results have compared with datasheet of the photovoltaic generator for validation purposes.

Valence bond model potential energy surface for H4

International Nuclear Information System (INIS)

Silver, D.M.; Brown, N.J.

1980-01-01

Potential energy surfaces for the H 4 system are derived using the valence bond procedure. An ab initio evaluation of the valence bond energy expression is described and some of its numerical properties are given. Next, four semiempirical evaluations of the valence bond energy are defined and parametrized to yield reasonable agreement with various ab initio calculations of H 4 energies. Characteristics of these four H 4 surfaces are described by means of tabulated energy minima and equipotential contour maps for selected geometrical arrangements of the four nuclei

Influence of application methods of one-step self-etching adhesives on microtensile bond strength

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Chul-Kyu Choi,

2011-05-01

Full Text Available Objectives The purpose of this study was to evaluate the effect of various application methods of one-step self-etch adhesives to microtensile resin-dentin bond strength. Materials and Methods Thirty-six extracted human molars were used. The teeth were assigned randomly to twelve groups (n = 15, according to the three different adhesive systems (Clearfil Tri-S Bond, Adper Prompt L-Pop, G-Bond and application methods. The adhesive systems were applied on the dentin as follows: 1 The single coating, 2 The double coating, 3 Manual agitation, 4 Ultrasonic agitation. Following the adhesive application, light-cure composite resin was constructed. The restored teeth were stored in distilled water at room temperature for 24 hours, and prepared 15 specimens per groups. Then microtensile bond strength was measured and the failure mode was examined. Results Manual agitation and ultrasonic agitation of adhesive significantly increased the microtensile bond strength than single coating and double coating did. Double coating of adhesive significantly increased the microtensile bond strength than single coating did and there was no significant difference between the manual agitation and ultrasonic agitation group. There was significant difference in microtensile bonding strength among all adhesives and Clearfil Tri-S Bond showed the highest bond strength. Conclusions In one-step self-etching adhesives, there was significant difference according to application methods and type of adhesives. No matter of the material, the manual or ultrasonic agitation of the adhesive showed significantly higher microtensile bond strength.

Recent results for bonding S-65C grade Be to copper alloys

International Nuclear Information System (INIS)

Dombrowski, D.W.

1995-01-01

Novel processes for bonding beryllium to copper alloys without the use of a silver bonding aid have been developed at Brush Wellman. Tensile strength results will be presented at room temperature and elevated temperatures. A comparison will be made between bond strengths derived from rectangular tensile specimens and reduced section tensile specimens. Failure modes of the specimens at various temperatures will be shown

Intra- und intermolecular hydrogen bonds. Spectroscopic, quantum chemical and molecular dynamics studies

International Nuclear Information System (INIS)

Simperler, A.

1999-03-01

Intra- and intermolecular H-bonds have been investigated with spectroscopic, quantum chemical, and molecular dynamics methods. The work is divided into the following three parts: 1. Intramolecular interactions in ortho-substituted phenols. Theoretical and experimental data that characterizes the intramolecular hydrogen bonds in 48 different o-substituted phenols are discussed. The study covers various kinds of O-H ... Y -type interactions (Y= N, O, S, F, Cl, Br, I, C=C, C=-C, and C-=N). The bond strength sequences for several series of systematically related compounds as obtained from IR spectroscopy data (i.e., v(OH) stretching frequencies) are discussed and reproduced with several theoretical methods (B3LYP/6-31G(d,p), B3LYP/6-311G(d,p), B3LYP/6-31++G(d,p), B3LYP/DZVP, MP2/6-31G(d,p), and MP2/6-31++G(d,p) levels of theory). The experimentally determined sequences are interpreted in terms of the intrinsic properties of the molecules: hydrogen bond distances, Mulliken partial charges, van der Waals radii, and electron densities of the Y-proton acceptors. 2. Competitive hydrogen bonds and conformational equilibria in 2,6-disubstituted phenols containing two different carbonyl substituents. The rotational isomers of ten unsymmetrical 2,6-disubstituted phenols as obtained by combinations of five different carbonyl substituents (COOH, COOCH 3 , CHO, COCH 3 , and CONH 2 ) have been theoretically investigated at the B3LYP/6-31G(d,p) level of theory. The relative stability of four to five conformers of each compound were determined by full geometry optimization for free molecules as well as for molecules in reaction fields with dielectric constants up to ε=37.5. A comparison with IR spectroscopic data of available compounds revealed excellent agreement with the theoretically predicted stability sequences and conformational equilibria. The stability of a conformer could be interpreted to be governed by the following two contributions: (i) an attractive hydrogen bond

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

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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.

Financial Derivatives in China

Institute of Scientific and Technical Information of China (English)

无

2006-01-01

Francis Repka sees bright prospects for the future development of the financial derivatives market in China. Repka,Vice President of the Asian Bond Finance Department of Societe Generale, says the situation in France just after the birth of derivatives was very similar to the situation in China today.

Electron densities and chemical bonding in TiC, TiN and TiO derived from energy band calculations

International Nuclear Information System (INIS)

Blaha, P.

1983-10-01

It was the aim of this paper to describe the chemical bonding of TiC, TiN and TiO by means of energy bands and electron densities. Using the respective potentials we have calculated the bandstructure of a finer k-grid with the linearized APW method to obtain accurate densities of states (DOS). These DOS wer partitioned into local partial contributions and the metal d DOS were further decomposed into tsub(2g) and esub(g) symmetry components in order to additionally characterize bonding. The electron densities corresponding to the occupied valence states are obtained from the LAPW calculations. They provide further insight into characteristic trends in the series from TiC to TiO: around the nonmetal site the density shows increasing localisation; around the metal site the deviation from spherical symmetry changes from esub(g) to tsub(2g). Electron density plots of characteristic band states allow to describe different types of bonding occurring in these systems. For TiC and TiN recent measurements of the electron densities exist for samples of TiCsub(0.94) and TiNsub(0.99), where defects cause static displacements of the Ti atoms. If this effect can be compensated by an atomic model one hopefully can extrapolate to stoichiometric composition. This procedure allows a comparison with structure factors derived from theoretical electron densities. The agreement for TiN is very good. For TiC the extrapolated data agree in terms of the deviations from spherical symmetry near the Ti site with the LAPW data, but the densities around both atoms are more localized than in theory. An explanation could be: a) the defects affect the electronic structure in TiCsub(0.94) with respect to TiCsub(1.0): b) the applied atomic model does not properly extrapolate to stoichiometry, because parameters of this model correlate or become unphysical. (Author)

Atomistic spectrometrics of local bond-electron-energy pertaining to Na and K clusters

Energy Technology Data Exchange (ETDEWEB)

Bo, Maolin [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Hunan 411105 (China); Wang, Yan, E-mail: YWang8@hnust.edu.cn [School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Huang, Yongli; Liu, Yonghui [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Hunan 411105 (China); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ecqsun@ntu.edu.sg [NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

2015-01-15

Graphical abstract: - Highlights: • Coordination environment resolves electron binding-energy shift of Na and K clusters. • Cohesive energy of the representative bond determines the core-level shift. • XPS derives the energy level of an isolated atom and its bulk shift. • XPS derives the local bond length, bond energy, binding energy density. - Abstract: Consistency between density functional theory calculations and photoelectron spectroscopy measurements confirmed our predications on the undercoordination-induced local bond relaxation and core level shift of Na and K clusters. It is clarified that the shorter and stronger bonds between under-coordinated atoms cause local densification and local potential well depression and shift the electron binding-energy accordingly. Numerical consistency turns out the energy levels for an isolated Na (E{sub 2p} = 31.167 eV) and K (E{sub 3p} = 18.034 eV) atoms and their respective bulk shifts of 2.401 eV and 2.754 eV, which is beyond the scope of conventional approaches. This strategy has also resulted in quantification of the local bond length, bond energy, binding energy density, and atomic cohesive energy associated with the undercoordinated atoms.

Thermodynamic functions of hydrogen bonding of amines in methanol derived from solution calorimetry data and headspace analysis

International Nuclear Information System (INIS)

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

2012-01-01

Highlights: ► Solution enthalpies and activity coefficients of amines in methanol were measured. ► Thermodynamic functions of H-bonding of amines with methanol were determined. ► Specific interaction entropy of amines in methanol can be about zero or positive. ► Cooperativity of H-bonds in methanol media is smaller than in water solutions. ► A new view on analysis of specific interaction of solute with methanol is presented. - Abstract: Reactivity and equilibrium properties of organic molecules in self-associated liquids greatly depend on the hydrogen bonding with solvent. This work contains comprehensive thermodynamic analysis of hydrogen bonding of aliphatic and aromatic amines in self-associated solvent methanol. Enthalpies of solution at infinite dilution and limiting activity coefficients for the studied systems were measured experimentally. Enthalpies and Gibbs energies of hydrogen bonding of amines with neat methanol were determined. These values were found to be decreased compared with hydrogen bond energy in equimolar complexes “methanol–amine” determined in inert solvent or base media. A linear dependence between enthalpies and Gibbs energies of hydrogen bonding of amines with neat methanol was observed. It was firstly revealed that the entropy of specific interactions of amines with neat methanol can be about zero or positive. Disruption of solvent–solvent hydrogen bonds can be regarded as the most important step during dissolution of amine in methanol. It was found that the cooperative effect influences on the Gibbs energies of hydrogen bonding of amines in methanol, but in a lesser extent than in aqueous solutions. The new results show that the hydrogen bonding process in the self-associated solvents differs significantly from equimolar complexation in aprotic media.

/sup 13/C-/sup 13/C spin-spin coupling in structural investigations. VII. Substitution effects and direct carbon-carbon constants of the triple bond in acetyline derivatives

Energy Technology Data Exchange (ETDEWEB)

Krivdin, L.B.; Proidakov, A.G.; Bazhenov, B.N.; Zinchenko, S.V.; Kalabin, G.A.

1989-01-10

The effects of substitution on the direct /sup 13/C-/sup 13/C spin-spin coupling constants of the triple bond were studied in 100 derivatives of acetylene. It was established that these parameters exhibit increased sensitivity to the effect of substituents compared with other types of compounds. The main factor which determines their variation is the electronegativity of the substituting groups, and in individual cases the /pi/-electronic effects are appreciable. The effect of the substituents with an element of the silicon subgroup at the /alpha/ position simultaneously at the triple bond or substituent of the above-mentioned type and a halogen atom.

Two Comments on Bond Angles

Science.gov (United States)

Glaister, P.

1997-09-01

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

DEVELOPMENT OF PROTECTIVE COATINGS FOR SINGLE CRYSTAL TURBINE BLADES

Energy Technology Data Exchange (ETDEWEB)

Amarendra K. Rai

2006-12-04

Turbine blades in coal derived syngas systems are subject to oxidation and corrosion due to high steam temperature and pressure. Thermal barrier coatings (TBCs) are developed to address these problems. The emphasis is on prime-reliant design and a better coating architecture, having high temperature and corrosion resistance properties for turbine blades. In Phase I, UES Inc. proposed to develop, characterize and optimize a prime reliant TBC system, having smooth and defect-free NiCoCrAlY bond layer and a defect free oxide sublayer, using a filtered arc technology. Phase I work demonstrated the deposition of highly dense, smooth and defect free NiCoCrAlY bond coat on a single crystal CMSX-4 substrate and the deposition of alpha-alumina and yttrium aluminum garnet (YAG) sublayer on top of the bond coat. Isothermal and cyclic oxidation test and pre- and post-characterization of these layers, in Phase I work, (with and without top TBC layer of commercial EB PVD YSZ) revealed significant performance enhancement.

Two rhodamine 6G derivative compounds: a structural and fluorescence single-crystal study.

Science.gov (United States)

Di Paolo, Matias; Bossi, Mariano L; Baggio, Ricardo; Suarez, Sebastián A

2016-10-01

The synthesis, characterization, structural analysis and fluorescence properties of two rhodamine 6G derivatives are described, namely a propargylamine derivative, 3',6'-bis(ethylamino)-2',7'-dimethyl-2-(methylcyanide)spiro[isoindole-1,9'-xanthen]-3(2H)-one (I), and a γ-aminobutyric acid (GABA) derivative, 3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthen]-2(3H)-yl)butyricacid (II). Both structures are compared with four similar ones from the Cambridge Structural Database (CSD), and the interactions involved in the stabilization are analyzed using the atoms in molecules (AIM) theory. Finally, a single-crystal in-situ reaction study is presented, carried out by fluorescence methods, which enabled the `opening' of the spirolactam ring in the solid phase.

ALMA Survey of Lupus Protoplanetary Disks. II. Gas Disk Radii

Science.gov (United States)

Ansdell, M.; Williams, J. P.; Trapman, L.; van Terwisga, S. E.; Facchini, S.; Manara, C. F.; van der Marel, N.; Miotello, A.; Tazzari, M.; Hogerheijde, M.; Guidi, G.; Testi, L.; van Dishoeck, E. F.

2018-05-01

We present Atacama Large Millimeter/Sub-Millimeter Array (ALMA) Band 6 observations of a complete sample of protoplanetary disks in the young (∼1–3 Myr) Lupus star-forming region, covering the 1.33 mm continuum and the 12CO, 13CO, and C18O J = 2–1 lines. The spatial resolution is ∼0.″25 with a medium 3σ continuum sensitivity of 0.30 mJy, corresponding to M dust ∼ 0.2 M ⊕. We apply Keplerian masking to enhance the signal-to-noise ratios of our 12CO zero-moment maps, enabling measurements of gas disk radii for 22 Lupus disks; we find that gas disks are universally larger than millimeter dust disks by a factor of two on average, likely due to a combination of the optically thick gas emission and the growth and inward drift of the dust. Using the gas disk radii, we calculate the dimensionless viscosity parameter, α visc, finding a broad distribution and no correlations with other disk or stellar parameters, suggesting that viscous processes have not yet established quasi-steady states in Lupus disks. By combining our 1.33 mm continuum fluxes with our previous 890 μm continuum observations, we also calculate the millimeter spectral index, α mm, for 70 Lupus disks; we find an anticorrelation between α mm and millimeter flux for low-mass disks (M dust ≲ 5), followed by a flattening as disks approach α mm ≈ 2, which could indicate faster grain growth in higher-mass disks, but may also reflect their larger optically thick components. In sum, this work demonstrates the continuous stream of new insights into disk evolution and planet formation that can be gleaned from unbiased ALMA disk surveys.

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

Thermodynamic functions of hydrogen bonding of amines in methanol derived from solution calorimetry data and headspace analysis

Energy Technology Data Exchange (ETDEWEB)

Zaitseva, Ksenia V., E-mail: zaitseva.ksenia@gmail.com [Chemical Institute, Kazan (Volga Region) Federal University, Kremlevskaya 18, Kazan 420008 (Russian Federation); Varfolomeev, Mikhail A., E-mail: vma.ksu@gmail.com [Chemical Institute, Kazan (Volga Region) Federal University, Kremlevskaya 18, Kazan 420008 (Russian Federation); Solomonov, Boris N., E-mail: boris.solomonov@ksu.ru [Chemical Institute, Kazan (Volga Region) Federal University, Kremlevskaya 18, Kazan 420008 (Russian Federation)

2012-05-10

Highlights: Black-Right-Pointing-Pointer Solution enthalpies and activity coefficients of amines in methanol were measured. Black-Right-Pointing-Pointer Thermodynamic functions of H-bonding of amines with methanol were determined. Black-Right-Pointing-Pointer Specific interaction entropy of amines in methanol can be about zero or positive. Black-Right-Pointing-Pointer Cooperativity of H-bonds in methanol media is smaller than in water solutions. Black-Right-Pointing-Pointer A new view on analysis of specific interaction of solute with methanol is presented. - Abstract: Reactivity and equilibrium properties of organic molecules in self-associated liquids greatly depend on the hydrogen bonding with solvent. This work contains comprehensive thermodynamic analysis of hydrogen bonding of aliphatic and aromatic amines in self-associated solvent methanol. Enthalpies of solution at infinite dilution and limiting activity coefficients for the studied systems were measured experimentally. Enthalpies and Gibbs energies of hydrogen bonding of amines with neat methanol were determined. These values were found to be decreased compared with hydrogen bond energy in equimolar complexes 'methanol-amine' determined in inert solvent or base media. A linear dependence between enthalpies and Gibbs energies of hydrogen bonding of amines with neat methanol was observed. It was firstly revealed that the entropy of specific interactions of amines with neat methanol can be about zero or positive. Disruption of solvent-solvent hydrogen bonds can be regarded as the most important step during dissolution of amine in methanol. It was found that the cooperative effect influences on the Gibbs energies of hydrogen bonding of amines in methanol, but in a lesser extent than in aqueous solutions. The new results show that the hydrogen bonding process in the self-associated solvents differs significantly from equimolar complexation in aprotic media.

Fault diagnosis of air conditioning systems based on qualitative bond graph

International Nuclear Information System (INIS)

Ghiaus, C.

1999-01-01

The bond graph method represents a unified approach for modeling engineering systems. The main idea is that power transfer bonds the components of a system. The bond graph model is the same for both quantitative representation, in which parameters have numerical values, and qualitative approach, in which they are classified qualitatively. To infer the cause of faults using a qualitative method, a system of qualitative equations must be solved. However, the characteristics of qualitative operators require specific methods for solving systems of equations having qualitative variables. This paper proposes both a method for recursively solving the qualitative system of equations derived from bond graph, and a bond graph model of a direct-expansion, mechanical vapor-compression air conditioning system. Results from diagnosing two faults in a real air conditioning system are presented and discussed. Occasionally, more than one fault candidate is inferred for the same set of qualitative values derived from measurements. In these cases, additional information is required to localize the fault. Fault diagnosis is initiated by a fault detection mechanism which also classifies the quantitative measurements into qualitative values; the fault detection is not presented here. (author)

Credit derivatives in emerging markets

OpenAIRE

Romain Rancière

2002-01-01

Credit Derivatives are securities that offer protection against credit or default risk of bonds or loans. The credit derivatives emerging market has grown rapidly and credit derivatives are widely used. This paper describes the emerging credit derivatives market structure. The current market activity is analyzed through elementary pricing dynamics and the study of the term structure of default risk. Focusing on the performance of credit derivatives in stress situation, including legal and mar...

A Direct Proof of the Resonance-Impaired Hydrogen Bond (RIHB) Concept.

Science.gov (United States)

Lin, Xuhui; Wu, Wei; Mo, Yirong

2018-01-24

The concept of resonance-enhanced hydrogen bond (RAHB) has been widely accepted and applied as it highlights the positive impact of π-conjugation on intramolecular H-bonds. However, electron delocalization is directional and there is a possibility that π-resonance goes from the H-bond acceptor to the H-bond donor, leading to a negative impact on H-bonds. Here we used the block-localized wavefunction (BLW) method which is a variant of ab initio valence bond (VB) theory and able to derive strictly electron-localized structures self-consistently, to quantify the interplay between H-bond and π-resonance in the terms of geometry, energetics and spectral properties. The comparison of geometrical optimizations with and without π-resonance shows that conjugation can indeed either enhance or weaken intramolecular H-bonds. We further experimented with various substituents attached to either the H-bond acceptor and/or H-bond donor side(s) to tune the H-bonding strength in both directions. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Form factors and charge radii in a quantum chromodynamics-inspired potential model using variationally improved perturbation theory

International Nuclear Information System (INIS)

Hazarika, Bhaskar Jyoti; Choudhury, D.K.

2015-01-01

We use variationally improved perturbation theory (VIPT) for calculating the elastic form factors and charge radii of D, D s , B, B s and B c mesons in a quantum chromodynamics (QCD)-inspired potential model. For that, we use linear-cum-Coulombic potential and opt the Coulombic part first as parent and then the linear part as parent. The results show that charge radii and form factors are quite small for the Coulombic parent compared to the linear parent. Also, the analysis leads to a lower as well as upper bounds on the four-momentum transfer Q 2 , hinting at a workable range of Q 2 within this approach, which may be useful in future experimental analyses. Comparison of both the options shows that the linear parent is the better option. (author)

Hydrogen Bonding, (1)H NMR, and Molecular Electron Density Topographical Characteristics of Ionic Liquids Based on Amino Acid Cations and Their Ester Derivatives.

Science.gov (United States)

Rao, Soniya S; Bejoy, Namitha Brijit; Gejji, Shridhar P

2015-08-13

Amino acid ionic liquids (AAILs) have attracted significant attention in the recent literature owing to their ubiquitous applications in diversifying areas of modern chemistry, materials science, and biosciences. The present work focuses on unraveling the molecular interactions underlying AAILs. Electronic structures of ion pairs consisting of amino acid cations ([AA(+)], AA = Gly, Ala, Val, Leu, Ile, Pro, Ser, Thr) and their ester substituted derivatives [AAE(+)] interacting with nitrate anion [NO3(-)] have been obtained from the dispersion corrected M06-2x density functional theory. The formation of ion pair is accompanied by the transfer of proton from quaternary nitrogen to anion facilitated via hydrogen bonding. The [Ile], [Pro], [Ser], and [Thr] and their esters reveal relatively strong inter- as well as intramolecular hydrogen-bonding interactions. Consequently, the hierarchy in binding energies of [AA][NO3] ion pairs and their ester analogues turns out to be [Gly] > [Ala] > [Ser] ∼ [Val] ∼ [Ile] > [Leu] ∼ [Thr] > [Pro]. The work underlines how the interplay of intra- as well as intermolecular hydrogen-bonding interactions in [AA]- and [AAE]-based ILs manifest in their infrared and (1)H NMR spectra. Substitution of -OCH3 functional group in [AA][NO3] ILs lowers the melting point attributed to weaker hydrogen-bonding interactions, making them suitable for room temperature applications. As opposed to gas phase structures, the presence of solvent (DMSO) does not bring about any proton transfer in the ion pairs or their ester analogues. Calculated (1)H NMR chemical shifts of the solvated structures agree well with those from experiment. Correlations of decomposition temperatures in [AA]- and [AAE]-based ILs with binding energies and electron densities at the bond critical point(s) in molecular electron density topography, have been established.

Bond strength of cementitious borehole plugs in welded tuff

International Nuclear Information System (INIS)

Akgun, H.; Daemen, J.J.K.

1991-02-01

Axial loads on plugs or seals in an underground repository due to gas, water pressures and temperature changes induced subsequent to waste and plug emplacement lead to shear stresses at the plug/rock contact. Therefore, the bond between the plug and rock is a critical element for the design and effectiveness of plugs in boreholes, shafts or tunnels. This study includes a systematic investigation of the bond strength of cementitious borehole plugs in welded tuff. Analytical and numerical analysis of borehole plug-rock stress transfer mechanics is performed. The interface strength and deformation are studied as a function of Young's modulus ratio of plug and rock, plug length and rock cylinder outside-to-inside radius ratio. The tensile stresses in and near an axially loaded plug are analyzed. The frictional interface strength of an axially loaded borehole plug, the effect of axial stress and lateral external stress, and thermal effects are also analyzed. Implications for plug design are discussed. The main conclusion is a strong recommendation to design friction plugs in shafts, drifts, tunnels or boreholes with a minimum length to diameter ratio of four. Such a geometrical design will reduce tensile stresses in the plug and in the host rock to a level which should minimize the risk of long-term deterioration caused by excessive tensile stresses. Push-out tests have been used to determine the bond strength by applying an axial load to cement plugs emplaced in boreholes in welded tuff cylinders. A total of 130 push-out tests have been performed as a function of borehole size, plug length, temperature, and degree of saturation of the host tuff. The use of four different borehole radii enables evaluation of size effects. 119 refs., 42 figs., 20 tabs

Shear bond strength of two bonding systems on dentin surfaces prepared with Er:YAG laser; Resistencia de uniao ao cisalhamento de dois sistemas adesivos em superficies dentinarias preparadas com laser de Er:YAG

Energy Technology Data Exchange (ETDEWEB)

Dall' Magro, Eduardo

2001-07-01

The purpose of this study was to examine the shear bond strength of two bonding dentin systems, one 'one step' (Single Bond - 3M) and one 'self-etching' (Prompt-L-ESPE), when applied on dentin surfaces prepared with Er:YAG laser (2,94{mu}m) that underwent ar not, acid etched. Forty one human molars just extracted were selected and after the cut with diamond disc and included in acrylic resin, resulting in 81 specimens (hemi crowns). After, the specimens were divided in one group treated with sand paper and another two groups treated with Er:YAG laser with 200 mJ and 250 mJ of energy and 2 Hz of frequency. Next, the prepared surfaces received three treatments with following application: 1) acid + Single Bond + Z 250 resin, 2) prompt-L-Pop + Z 250 resin, and 3) acid without, Single Bond + Z 250 resin. The Z 250 resin was applied and photopolymerized in increments on a Teflon matrix that belonged to an apparatus called 'Assembly Apparatus' machine producing cylinders of 3,5 mm of diameter and 5 mm of height. After these specimens were submitted to thermo cycling during 1 minute the 55 deg C and during 1 minute with 5 deg C with a total of 500 cycles for specimen, and the measures of shear bond strength were abstained using EMIC model DL 2000 rehearsed machine, with speed of 0,5 mm/min, measuring the final rupture tension (Mpa). The results showed an statistic superiority of 5% of probability level in dentin flattened with sandpaper and with laser using 200 mJ of energy with aspect to the ones flattened with laser using 250 mJ of energy. It was observed that using 'Single Bond' bonding dentin system the marks were statistically superior at 5% of probability with reference to the use of the Prompt-L-Pop adhesive system. So, it was concluded that Er:YAG Laser with 200 mJ of energy produced similar dentin cavity prepare than sandpaper and Single Bond seemed the best bonding agent system between restorative material and dentin

How and why of orthodontic bond failures: An in vivo study

Directory of Open Access Journals (Sweden)

R K Vijayakumar

2014-01-01

Full Text Available Introduction: The bonding of orthodontic brackets and their failure rates by both direct and in-direct procedures are well-documented in orthodontic literature. Over the years different adhesive materials and various indirect bonding transfer procedures have been compared and evaluated for bond failure rates. The aim of our study is to highlight the use of a simple, inexpensive and ease of manipulation of a single thermo-plastic transfer tray and the use the of a single light cure adhesive to evaluate the bond failure rates in clinical situations. Materials and Methods: A total of 30 patients were randomly divided into two groups (Group A and Group B. A split-mouth study design was used, for, both the groups so that they were distributed equally with-out bias. After initial prophylaxis, both the procedures were done as per manufactures instructions. All patients were initially motivated and reviewed for bond failures rates for 6 months. Results: Bond failure rates were assessed for over-all direct and indirect procedures, anterior and posterior arches, and for individual tooth. Z-test was used for statistically analyzing, the normal distribution of the sample in a spilt mouth study. The results of the two groups were compared and P value was calculated using Z-proportion test to assess the significance of the bond failure. Conclusion: Over-all bond failure was more for direct bonding. Anterior bracket failure was more in-direct bonding than indirect procedure, which showed more posterior bracket failures. In individual tooth bond failure, mandibular incisor, and premolar brackets showed more failure, followed by maxillary premolars and canines.

Anisotropic surface hole-transport property of triphenylamine-derivative single crystal prepared by solution method

Energy Technology Data Exchange (ETDEWEB)

Umeda, Minoru, E-mail: mumeda@vos.nagaokaut.ac.jp [Nagaoka University of Technology, Kamitomioka, Nagaoka, Niigata 940-2188 (Japan); Katagiri, Mitsuhiko; Shironita, Sayoko [Nagaoka University of Technology, Kamitomioka, Nagaoka, Niigata 940-2188 (Japan); Nagayama, Norio [Nagaoka University of Technology, Kamitomioka, Nagaoka, Niigata 940-2188 (Japan); Ricoh Company, Ltd., Nishisawada, Numazu, Shizuoka 410-0007 (Japan)

2016-12-01

Highlights: • A hole transport molecule was investigated based on its electrochemical redox characteristics. • The solubility and supersolubility curves of the molecule were measured in order to prepare a large crystal. • The polarization micrograph and XRD results revealed that a single crystal was obtained. • An anisotropic surface conduction, in which the long-axis direction exceeds that of the amorphous layer, was observed. • The anisotropic surface conduction was well explained by the molecular stacked structure. - Abstract: This paper reports the anisotropic hole transport at the triphenylamine-derivative single crystal surface prepared by a solution method. Triphenylamine derivatives are commonly used in a hole-transport material for organic photoconductors of laser-beam printers, in which the materials are used as an amorphous form. For developing organic photovoltaics using the photoconductor’s technology, preparation of a single crystal seems to be a specific way by realizing the high mobility of an organic semiconductor. In this study, a single crystal of 4-(2,2-diphenylethenyl)-N,N-bis(4-methylphenyl)-benzenamine (TPA) was prepared and its anisotropic hole-transport property measured. First, the hole-transport property of the TPA was investigated based on its chemical structure and electrochemical redox characteristics. Next, a large-scale single crystal formation at a high rate was developed by employing a solution method based on its solubility and supersolubility curves. The grown TPA was found to be a single crystal based on the polarization micrograph observation and crystallographic analysis. For the TPA single crystal, an anisotropic surface conduction was found, which was well explained by its molecular stack structure. The measured current in the long-axis direction is one order of magnitude greater than that of amorphous TPA.

Hydrogen-bond coordination in organic crystal structures: statistics, predictions and applications.

Science.gov (United States)

Galek, Peter T A; Chisholm, James A; Pidcock, Elna; Wood, Peter A

2014-02-01

Statistical models to predict the number of hydrogen bonds that might be formed by any donor or acceptor atom in a crystal structure have been derived using organic structures in the Cambridge Structural Database. This hydrogen-bond coordination behaviour has been uniquely defined for more than 70 unique atom types, and has led to the development of a methodology to construct hypothetical hydrogen-bond arrangements. Comparing the constructed hydrogen-bond arrangements with known crystal structures shows promise in the assessment of structural stability, and some initial examples of industrially relevant polymorphs, co-crystals and hydrates are described.

Effect of transient liquid phase (TLP) bonding on the ductility of a Ni-base single crystal superalloy in a stress rupture test

International Nuclear Information System (INIS)

Liu, J.D.; Jin, T.; Zhao, N.R.; Wang, Z.H.; Sun, X.F.; Guan, H.R.; Hu, Z.Q.

2008-01-01

A Ni-base single crystal superalloy was transient liquid phase (TLP) bonded using a Ni-Cr-B amorphous foil at 1230 deg. C for 8 h. Stress rupture tests of the TLP joint and a matrix sample were carried out at 982 deg. C/248 MPa and 1010 deg. C/248 MPa. The microstructures and fracture surfaces were studied using scanning electron microscopy (SEM). Transmission electron microscopy (TEM) investigations were performed after creep rupture testing to examine the deformation substructures. The results show that the stress rupture ductility of TLP joints is significantly decreased compared to the matrix sample. This reduction of the ductility of TLP joints can be attributed to solid solution strengthening by boron atoms, subgrain boundaries formed in the bonding zone and the concentration of creep cavities formed during the last stage of the stress rupture test

Consequences of the proposed near equality of neutron and proton radii in the calcium isotopes

International Nuclear Information System (INIS)

Zamick, L.

1976-01-01

If the difference in neutron and proton radii in the Calcium Isotopes is much less than has up to now been calculated, one does have a mechanism for solving the Nolen-Schiffer anomaly; but then one runs into difficulty with other quantities such as the renormalized effective interaction between identical nucleons. (B.G.)

A new version of PIRK (elastic pion-nucleus scattering) to handle differing proton and neutron radii

International Nuclear Information System (INIS)

Funsten, H.O.

1979-01-01

This program is a modification of the Eisenstein-Miller program (1974) for calculating elastic pion-nucleus differential cross sections using free π-N scattering amplitudes. This revision permits the use of separate proton and neutron radii for the nuclear density function rho(r). (Auth.)

Experimental investigation of the EPR parameters and molecular orbital bonding coefficients for VO{sup 2+} ion in NaH{sub 2}PO{sub 4}·2H{sub 2}O single crystals

Energy Technology Data Exchange (ETDEWEB)

Kalfaoğlu, Emel [Ondokuz Mayıs University, Faculty of Sciences, Department of Physics, 55139 Kurupelit-Samsun (Turkey); Karabulut, Bünyamin, E-mail: bbulut@omu.edu.tr [Ondokuz Mayıs University, Faculty of Engineering, Department of Computer Engineering, 55139 Kurupelit-Samsun (Turkey)

2016-09-15

Electron paramagnetic resonance (EPR) spectra of VO{sup 2+} ions in NaH{sub 2}PO{sub 4}·2H{sub 2}O single crystal have been studied. The spin-Hamiltonian parameters and molecular orbital bonding coefficients were calculated. The angular variation of the EPR spectra shows two different VO{sup 2+} complexes. These are located in different chemical environment and each environment contains four magnetically inequivalent VO{sup 2+} sites. The crystal field around VO{sup 2+} ion is approximately axially symmetric since a strong V=O bond distorts the crystal lattice. Spin Hamiltonian parameters and molecular orbital bonding coefficients were calculated from the EPR data and the nature of bonding in the complex was discussed together.

Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity.

Science.gov (United States)

Ji, Wen-Xin; Xu, Wei; Schwarz, W H Eugen; Wang, Shu-Guang

2015-03-15

Lanthanide trihalide molecules LnX3 (X = F, Cl, Br, I) were quantum chemically investigated, in particular detail for Ln = Lu (lutetium). We applied density functional theory (DFT) at the nonrelativistic and scalar and SO-coupled relativistic levels, and also the ab initio coupled cluster approach. The chemically active electron shells of the lanthanide atoms comprise the 5d and 6s (and 6p) valence atomic orbitals (AO) and also the filled inner 4f semivalence and outer 5p semicore shells. Four different frozen-core approximations for Lu were compared: the (1s(2) -4d(10) ) [Pd] medium core, the [Pd+5s(2) 5p(6) = Xe] and [Pd+4f(14) ] large cores, and the [Pd+4f(14) +5s(2) 5p(6) ] very large core. The errors of LuX bonding are more serious on freezing the 5p(6) shell than the 4f(14) shell, more serious upon core-freezing than on the effective-core-potential approximation. The LnX distances correlate linearly with the AO radii of the ionic outer shells, Ln(3+) -5p(6) and X(-) -np(6) , characteristic for dominantly ionic Ln(3+) -X(-) binding. The heavier halogen atoms also bind covalently with the Ln-5d shell. Scalar relativistic effects contract and destabilize the LuX bonds, spin orbit coupling hardly affects the geometries but the bond energies, owing to SO effects in the free atoms. The relativistic changes of bond energy BE, bond length Re , bond force k, and bond stretching frequency vs do not follow the simple rules of Badger and Gordy (Re ∼BE∼k∼vs ). The so-called degeneracy-driven covalence, meaning strong mixing of accidentally near-degenerate, nearly nonoverlapping AOs without BE contribution is critically discussed. © 2015 Wiley Periodicals, Inc.

New endodontic obturation systems and their interfacial bond strength with intraradicular dentine - ex vivo studies.

Science.gov (United States)

Pawińska, M; Kierklo, A; Tokajuk, G; Sidun, J

2011-01-01

To comparatively evaluate adhesive properties of selected root canal fillings through the measurement of the material-dentine interfacial bond strength. Fifty extracted single-rooted human teeth with one canal each were prepared using Hero instruments to size 30.04. Teeth were divided into four subgroups depending on the root canal filling material and the method of obturation: Resilon/Epiphany - a thermoplastic method (IA), Resilon/Epiphany - a matching single-point method (IB), gutta-percha/Roeko Seal Automix - a thermoplastic method (IIA) and gutta-percha/Roeko Seal Automix - a matching single-point method (IIB). The obturated roots were cut perpendicular to the long axis to create 1.7 mm thick slices. The bond strength was measured for each test slice with push -out testing machine. The highest push-out bond strength was registered in subgroup IB (3.98 ± 1.33 MPa). Significantly lower bond strength was observed in subgroups IA (0.50 ± 0.24 MPa), IIA (0.33 ± 0.18 MPa) and IIB (0.08 ± 0.03 MPa) (pmaterial-dentine interfacial bond strength values were observed between IA and IIA, IA and IIB, IIA and IIB subgroups (p > 0.05). The push-out bond strength of the material-dentine interface was dependent on the type of material used and the root canal filling technique. The R/E system exhibited better adhesion ability to intraradicular dentine than G/RSA. The highest bond strength was observed for Resilon/Epiphany introduced with the single-cone technique.

Effects of Different Radiation Doses on the Bond Strengths of Two Different Adhesive Systems to Enamel and Dentin.

Science.gov (United States)

da Cunha, Sandra Ribeiro de Barros; Ramos, Pedro Augusto Minorin Mendes; Haddad, Cecília Maria Kalil; da Silva, João Luis Fernandes; Fregnani, Eduardo Rodrigues; Aranha, Ana Cecília Corrêa

2016-01-01

To evaluate the effects of three different radiation doses on the bond strengths of two different adhesive systems to enamel and dentin. Eighty human third molars were randomly divided into four groups (n = 20) according to the radiation dose (control/no radiation, 20 Gy, 40 Gy, and 70 Gy). The teeth were sagittally sectioned into three slices: one mesial and one distal section containing enamel and one middle section containing dentin. The sections were then placed in the enamel and dentin groups, which were further divided into two subgroups (n = 10) according to the adhesive used. Three restorations were performed in each tooth (one per section) using Adper Single Bond 2 (3M ESPE) or Universal Single Bond (3M ESPE) adhesive system and Filtek Z350 XT (3M ESPE) resin composite and subjected to the microshear bond test. Data were analyzed using a two-way ANOVA followed by Tukey's test. Failure modes were examined under a stereoscopic loupe. Radiotherapy did not affect the bond strengths of the adhesives to either enamel or dentin. In dentin, the Universal Single Bond adhesive system showed higher bond strength values when compared with the Adper Single Bond adhesive system. More adhesive failures were observed in the enamel for all radiation doses and adhesives. Radiotherapy did not influence the bond strength to enamel or dentin, irrespective of the adhesive or radiation dose used.

Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions

Science.gov (United States)

Anderson, Nickolas H.; Xie, Jing; Ray, Debmalya; Zeller, Matthias; Gagliardi, Laura; Bart, Suzanne C.

2017-09-01

Actinyl species, [AnO2]2+, are well-known derivatives of the f-block because of their natural occurrence and essential roles in the nuclear fuel cycle. Along with their nitrogen analogues, [An(NR)2]2+, actinyls are characterized by their two strong trans-An-element multiple bonds, a consequence of the inverse trans influence. We report that these robust bonds can be weakened significantly by increasing the number of multiple bonds to uranium, as demonstrated by a family of uranium(VI) dianions bearing four U-N multiple bonds, [M]2[U(NR)4] (M = Li, Na, K, Rb, Cs). Their geometry is dictated by cation coordination and sterics rather than by electronic factors. Multiple bond weakening by the addition of strong π donors has the potential for applications in the processing of high-valent actinyls, commonly found in environmental pollutants and spent nuclear fuels.

A Generic Topology Derivation Method for Single-phase Converters with Active Capacitive DC-links

DEFF Research Database (Denmark)

Wang, Haoran; Wang, Huai; Zhu, Guorong

2016-01-01

capacitive DCDC- link solutions, but important aspects of the topology assess-ment, such as the total energy storage, overall capacitive energy buffer ratio, cost, and reliability are still not available. This paper proposes a generic topology derivation method of single-phase power converters...

Using llama derived single domain antibodies to target botulinum neurotoxins

Science.gov (United States)

Swain, Marla D.; Anderson, George P.; Bernstein, Rachael D.; Liu, Jinny L.; Goldman, Ellen R.

2010-04-01

Llama serum contains both conventional IgG as well as unique forms of antibody that contain only heavy chains where antigen binding is mediated through a single variable domain. These variable domains can be expressed recombinantly and are referred to as single domain antibodies (sdAb). SdAb are among the smallest known naturally derived antigen binding fragments, possess good solubility, thermal stability, and can refold after heat and chemical denaturation. Llamas were immunized with either BoNT A or B toxoid and phage display libraries prepared. Single domain antibodies (sdAb) that were able to detect botulinum neurotoxin (BoNT) serotypes A and B were selected from their respective libraries. Here, the binders obtained by panning the BoNT B library on either BoNT B toxoid or BoNT B complex toxoid coated plates or BoNT B toxin coupled microspheres are described. Using these panning methods, we selected for binders that showed specificity for BoNT B. Phage displayed binders were screened, moved to a protein expression vector and soluble sdAb was produced. Using a Luminex flow cytometer binders were evaluated in direct binding assays. We have exploited the unique properties of sdAb and used them as biological recognition elements in immuno-based sensors that can detect BoNT B.

Making a robust carbon-cobalt(III) bond

DEFF Research Database (Denmark)

Larsen, Erik; Madsen, Anders Østergaard; Kofod, Pauli

2009-01-01

The coordination ion with a well-characterized carbon-cobalt(III) bond, the (1,4,7-triazacyclononane)(1,6-diamino-3-thia-4-hexanido)cobalt(III) dication, [Co(tacn)(C-aeaps)](2+) (aeaps, for aminoethylaminopropylsulfide), has been reacted with iodomethane, and the S-methyl thionium derivative has...... been isolated. The crystal structure of the resulting [Co(tacn)(C-aeaps-SCH(3))]Br(3) x 3 H(2)O at 122 K has been determined by X-ray diffraction techniques to verify the structure. The crystal structure determination shows that the carbon-cobalt bond length is even shorter (2.001(4) A) than in [Co......(tacn)(C-aeaps)](2+) participates in bonding to cobalt(III), having implications for the transformation between the carbon- and sulfur-bound forms of the aeaps ligand....

The effect of different surface treatments of stainless steel crown and different bonding agents on shear bond strength of direct composite resin veneer

Directory of Open Access Journals (Sweden)

Ajami B

2007-01-01

Full Text Available Background and Aim: Stainless steel crown (SSC is the most durable and reliable restoration for primary teeth with extensive caries but its metalic appearance has always been a matter of concern. With advances in restorative materials and metal bonding processes, composite veneer has enhanced esthetics of these crowns in clinic. The aim of this study was to evaluate the shear bond strength of SSC to composite resin using different surface treatments and adhesives. Materials and Methods: In this experimental study, 90 stainless steel crowns were selected. They were mounted in molds and divided into 3 groups of 30 each (S, E and F. In group S (sandblast, buccal surfaces were sandblasted for 5 seconds. In group E (etch acidic gel was applied for 5 minutes and in group F (fissure bur surface roughness was created by fissure diamond bur. Each group was divided into 3 subgroups (SB, AB, P based on different adhesives: Single Bond, All Bond2 and Panavia F. Composite was then bonded to specimens. Cases were incubated in 100% humidity at 37°C for 24 hours. Shear bond strength was measured by Zwick machine with crosshead speed of 0.5 mm/min. Data were analyzed by ANOVA test with p0.05 so the two variables were studied separately. No significant difference was observed in mean shear bond strength of composite among the three kinds of adhesives (P>0.05. Similar results were obtained regarding surface treatments (P>0.05. Conclusion: Based on the results of this study, treating the SSC surface with bur and using single bond adhesive and composite can be used successfully to obtain esthetic results in pediatric restorative treatments.

The Impact of Premature Childbirth on Parental Bonding

Directory of Open Access Journals (Sweden)

Hannah N. Hoffenkamp

2012-07-01

Full Text Available The development of an affectionate parent-infant bond is essential for a newborn infant's survival and development. However, from evolutionary theory it can be derived that parental bonding is not an automatic process, but dependent on infants' cues to reproductive potential and parents' access to resources. The purpose of the present study was to examine the process of bonding in a sample of Dutch mothers (n = 200 and fathers (n = 193 of full-term (n = 69, moderately premature (n = 68, and very premature infants (n = 63. During the first month postpartum parents completed the Pictorial Representation of Attachment Measure (PRAM and Postpartum Bonding Questionnaire (PBQ. Longitudinal analyses revealed that mothers' PRAM scores decreased after moderately preterm delivery, whereas decreases in PRAM scores occurred in both parents after very preterm delivery. As lower PRAM scores represent stronger feelings of parent-infant connectedness, our findings suggest a higher degree of bonding after premature childbirth. Results of the PBQ analysis were in line with PRAM outcomes, as parents of preterm infants reported less bonding problems compared to parents of full-terms. These findings support the hypothesis that in affluent countries with adequate resources, bonding in parents of preterm infants on average may be higher than in parents of full-term infants.

Effects of endodontic tri-antibiotic paste on bond strengths of dentin adhesives to coronal dentin

Directory of Open Access Journals (Sweden)

Parvin Mirzakoucheki

2015-05-01

Full Text Available Objectives The aim of this study was to evaluate the effects of tri-antibiotic paste (TAP on microtensile bond strengths (MTBS of dental adhesives to dentin. Materials and Methods Sixty extracted molars had their occlusal surfaces flattened to expose dentin. They were divided into two groups, i.e., control group with no dentin treatment and experimental group with dentin treatment with TAP. After 10 days, specimens were bonded using self-etch (Filtek P90 adhesive or etch-and-rinse (Adper Single Bond Plus adhesives and restored with composite resin. Teeth were sectioned into beams, and the specimens were subjected to MTBS test. Data were analyzed using two-way ANOVA and post hoc Tukey tests. Results There was a statistically significant interaction between dentin treatment and adhesive on MTBS to coronal dentin (p = 0.003. Despite a trend towards worse MTBS being noticed in the experimental groups, TAP application showed no significant effect on MTBS (p = 0.064. Conclusions The etch-and-rinse adhesive Adper Single Bond Plus presented higher mean bond strengths than the self-etch adhesive Filtek P90, irrespective of the group. The superior bond performance for Adper Single Bond when compared to Filtek P90 adhesive was confirmed by a fewer number of adhesive failures. The influence of TAP in bond strength is insignificant.

Neutron star radii, universal relations, and the role of prior distributions

Energy Technology Data Exchange (ETDEWEB)

Steiner, A.W. [University of Tennessee, Department of Physics and Astronomy, Knoxville, TN (United States); Oak Ridge National Laboratory, Physics Division, Oak Ridge, TN (United States); Lattimer, J.M. [Stony Brook University, Dept. of Physics and Astronomy, Stony Brook, NY (United States); Brown, E.F. [Michigan State University, Department of Physics and Astronomy, East Lansing, MI (United States); Michigan State University, The Joint Institute for Nuclear Astrophysics-Center for the Evolution of the Elements, East Lansing, MI (United States); Michigan State University, National Superconducting Cyclotron Laboratory, East Lansing, MI (United States)

2016-02-15

We investigate constraints on neutron star structure arising from the assumptions that neutron stars have crusts, that recent calculations of pure neutron matter limit the equation of state of neutron star matter near the nuclear saturation density, that the high-density equation of state is limited by causality and the largest high-accuracy neutron star mass measurement, and that general relativity is the correct theory of gravity. We explore the role of prior assumptions by considering two classes of equation of state models. In a first, the intermediate- and high-density behavior of the equation of state is parameterized by piecewise polytropes. In the second class, the high-density behavior of the equation of state is parameterized by piecewise continuous line segments. The smallest density at which high-density matter appears is varied in order to allow for strong phase transitions above the nuclear saturation density. We critically examine correlations among the pressure of matter, radii, maximum masses, the binding energy, the moment of inertia, and the tidal deformability, paying special attention to the sensitivity of these correlations to prior assumptions about the equation of state. It is possible to constrain the radii of 1.4M {sub CircleDot} neutron stars to be larger than 10 km, even without consideration of additional astrophysical observations, for example, those from photospheric radius expansion bursts or quiescent low-mass X-ray binaries. We are able to improve the accuracy of known correlations between the moment of inertia and compactness as well as the binding energy and compactness. We also demonstrate the existence of a correlation between the neutron star binding energy and the moment of inertia. (orig.)

X-ray core states, atomic size and Moseley's law

International Nuclear Information System (INIS)

Smith, D.Y.; Karstens, William

2000-01-01

Vinti's dipolar sum-rule for the spatial extent of quantum states was tested on atomic K-shell and ns valence states. Agreement between radii derived from absorption spectra and from atomic-structure calculations is excellent, provided Pauli-principle-prohibited transitions are accounted for. These many-electron corrections to the single-electron sum-rule contributed less than 20% to the radii, which supports application of single-electron rules to electron-excess defects as a first approximation. We found the oscillator strength for K-shell excitations decreases rapidly with atomic number because of strength transfer to higher-lying p states. Hence, K-shell contributions to radiation damage decrease with increasing atomic number. A new interpretation of Moseley's law for the X-ray K edge in terms of K-shell radii is described

Dendritic biomimicry: microenvironmental hydrogen-bonding effects on tryptophan fluorescence.

Science.gov (United States)

Koenig, S; Müller, L; Smith, D K

2001-03-02

Two series of dendritically modified tryptophan derivatives have been synthesised and their emission spectra measured in a range of different solvents. This paper presents the syntheses of these novel dendritic structures and discusses their emission spectra in terms of both solvent and dendritic effects. In the first series of dendrimers, the NH group of the indole ring is available for hydrogen bonding, whilst in the second series, the indole NH group has been converted to NMe. Direct comparison of the emission wavelengths of analogous NH and NMe derivatives indicates the importance of the Kamlet-Taft solvent beta3 parameter, which reflects the ability of the solvent to accept a hydrogen bond from the NH group, an effect not possible for the NMe series of dendrimers. For the NH dendrimers, the attachment of a dendritic shell to the tryptophan subunit leads to a red shift in emission wavelength. This dendritic effect only operates in non-hydrogen-bonding solvents. For the NMe dendrimers, however, the attachment of a dendritic shell has no effect on the emission spectra of the indole ring. This proves the importance of hydrogen bonding between the branched shell and the indole NH group in causing the dendritic effect. This is the first time a dendritic effect has been unambiguously assigned to individual hydrogen-bonding interactions and indicates that such intramolecular interactions are important in dendrimers, just as they are in proteins. Furthermore, this paper sheds light on the use of tryptophan residues as a probe of the microenvironment within proteins--in particular, it stresses the importance of hydrogen bonds formed by the indole NH group.

Development of n- and p-type Doped Perovskite Single Crystals Using Solid-State Single Crystal Growth (SSCG) Technique

Science.gov (United States)

2017-10-09

for AGG should be minimal. For this purpose, the seeds for AGG may also be provided externally. This process is called the solid-state single...bonding process . Figure 31 shows (a) the growth of one large single crystal from one small single crystal seed as well as (b) the growth of one...one bi-crystal seed : One large bi-crystal can be grown from one small bi-crystal by SSCG process . Fig. 32. Diffusion bonding process for

Radiation Protection Using Single-Wall Carbon Nanotube Derivatives

Science.gov (United States)

Tour, James M.; Lu, Meng; Lucente-Schultz, Rebecca; Leonard, Ashley; Doyle, Condell Dewayne; Kosynkin, Dimitry V.; Price, Brandi Katherine

2011-01-01

This invention is a means of radiation protection, or cellular oxidative stress mitigation, via a sequence of quenching radical species using nano-engineered scaffolds, specifically single-wall carbon nanotubes (SWNTs) and their derivatives. The material can be used as a means of radiation protection by reducing the number of free radicals within, or nearby, organelles, cells, tissue, organs, or living organisms, thereby reducing the risk of damage to DNA and other cellular components (i.e., RNA, mitochondria, membranes, etc.) that can lead to chronic and/or acute pathologies, including but not limited to cancer, cardiovascular disease, immuno-suppression, and disorders of the central nervous system. In addition, this innovation could be used as a prophylactic or antidote for accidental radiation exposure, during high-altitude or space travel where exposure to radiation is anticipated, or to protect from exposure from deliberate terrorist or wartime use of radiation- containing weapons.

Unusually short chalcogen bonds involving organoselenium: insights into the Se-N bond cleavage mechanism of the antioxidant ebselen and analogues.

Science.gov (United States)

Thomas, Sajesh P; Satheeshkumar, K; Mugesh, Govindasamy; Guru Row, T N

2015-04-27

Structural studies on the polymorphs of the organoselenium antioxidant ebselen and its derivative show the potential of organic selenium to form unusually short Se⋅⋅⋅O chalcogen bonds that lead to conserved supramolecular recognition units. Se⋅⋅⋅O interactions observed in these polymorphs are the shortest such chalcogen bonds known for organoselenium compounds. The FTIR spectral evolution characteristics of this interaction from solution state to solid crystalline state further validates the robustness of this class of supramolecular recognition units. The strength and electronic nature of the Se⋅⋅⋅O chalcogen bonds were explored using high-resolution X-ray charge density analysis and atons-in-molecules (AIM) theoretical analysis. A charge density study unravels the strong electrostatic nature of Se⋅⋅⋅O chalcogen bonding and soft-metal-like behavior of organoselenium. An analysis of the charge density around Se-N and Se-C covalent bonds in conjunction with the Se⋅⋅⋅O chalcogen bonding modes in ebselen and its analogues provides insights into the mechanism of drug action in this class of organoselenium antioxidants. The potential role of the intermolecular Se⋅⋅⋅O chalcogen bonding in forming the intermediate supramolecular assembly that leads to the bond cleavage mechanism has been proposed in terms of electron density topological parameters in a series of molecular complexes of ebselen with reactive oxygen species (ROS). © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Specific anion effects on copper surface through electrochemical treatment: Enhanced photoelectrochemical CO2 reduction activity of derived nanostructures induced by chaotropic anions

Science.gov (United States)

Navaee, Aso; Salimi, Abdollah

2018-05-01

Copper derivatives are the most prominent CO2 reduction electrocatalyst. Herein, the metallic copper has been electrochemically treated with some of common ionic salts such as N3bar, HPO2bar, S2bar, Fbar, Clbar, Brbar and Ibar based on the dissolution of a metallic working electrode in an aqueous solution to derive the surface roughness incorporated with nanostructures. Diverse surface morphology can be obtained when the ionic radii of anions are changed. Surface study reveals various roughness shapes based on the size and polarity of the anions, where the ions with higher ionic radii have higher impact on the Cu surface. In comparison, polyatomic oxyanion such as HPO2bar even with large ionic radii do not have enough strength to create the surface roughness than that of oxygen-free anions with large ionic radii. The photoelectrochemical behavior of the modified surfaces toward CO2 reduction is studied at a wide potential window in bicarbonate aqueous solution. Based on our investigations, treated surfaces by Ibar, Clbar and S2bargive a more surface roughness, while Ibar and N3bar offer higher catalytic activity toward CO2 reduction due to possible complexing ability of these anions with Cu cations, followed by formation of the co-catalyst semiconductor and facilitate electron transfer. This methodology can be applied to investigate the effect of ions on transition metals along with obtaining different surface morphologies tailored to different applications.

Spectral and cyclic voltammetric studies on some intramolecularly hydrogen bonded arylhydrazones: Crystal and molecular structure of 2-(2-(3-nitrophenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione

Science.gov (United States)

Sethukumar, A.; Arul Prakasam, B.

2010-01-01

A series of arylhydrazone derivatives ( 1- 7) were prepared by the coupling of acetylacetone/dimedone with respective aromatic diazonium salts and characterized by IR, 1H and 13C NMR spectra. The IR and NMR spectral data clearly manifests the effective intramolecular hydrogen bonding in all the cases. Cyclic voltammetric studies certainly indicate that in all the cases the reduced center is C dbnd N bond of hydrazonic moiety. The single crystal X-ray structural analysis of 2-(2-(3-nitrophenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione ( 6) is also reported. Single crystal X-ray analysis of 6 evidences the intramolecular hydrogen bonding with the N(2)⋯O(4) distance of 2.642(15) Å, which can be designated as S(6) according to Etter's graph nomenclature. The cyclohexane ring conformation in the molecule ( 6) can be described as an envelope. RAHB studies suggest that the resonance assistance for hydrogen bonding is significantly reduced for the compound ( 6) due to the non-planarity of the six atoms which are involved in resonant cycle S(6) of Etter's graph. The planarity of the resonant cycle S(6) is very much disturbed by the conformational requirement of the cyclohexane ring and hence RAHB concept is less operative in this case.

Influence of different adhesive systems on the pull-out bond strength of glass fiber posts.

Science.gov (United States)

da Silva, Luciana Mendonça; Andrade, Andréa Mello de; Machuca, Melissa Fernanda Garcia; da Silva, Paulo Maurício Batista; da Silva, Ricardo Virgolino C; Veronezi, Maria Cecília

2008-01-01

This in vitro study evaluated the tensile bond strength of glass fiber posts (Reforpost - Angelus-Brazil) cemented to root dentin with a resin cement (RelyX ARC - 3M/ESPE) associated with two different adhesive systems (Adper Single Bond - 3M/ESPE and Adper Scotchbond Multi Purpose (MP) Plus - 3M/ESPE), using the pull-out test. Twenty single-rooted human teeth with standardized root canals were randomly assigned to 2 groups (n=10): G1- etching with 37% phosphoric acid gel (3M/ESPE) + Adper Single Bond + #1 post (Reforpost - Angelus) + four #1 accessory posts (Reforpin - Angelus) + resin cement; G2- etching with 37% phosphoric acid gel + Adper Scotchbond MP Plus + #1 post + four #1 accessory posts + resin cement. The specimens were stored in distilled water at 37 degrees C for 7 days and submitted to the pull-out test in a universal testing machine (EMIC) at a crosshead speed of 0.5 mm/min. The mean values of bond strength (kgf) and standard deviation were: G1- 29.163 +/- 7.123; G2- 37.752 +/-13.054. Statistical analysis (Student's t-test; a=0.05 showed no statistically significant difference (pAdhesive bonding failures between resin cement and root canal dentin surface were observed in both groups, with non-polymerized resin cement in the apical portion of the post space when Single Bond was used (G1). The type of adhesive system employed on the fiber post cementation did not influence the pull-out bond strength.

Influence of different adhesive systems on the pull-out bond strength of glass fiber posts

Directory of Open Access Journals (Sweden)

Luciana Mendonça da Silva

2008-06-01

Full Text Available This in vitro study evaluated the tensile bond strength of glass fiber posts (Reforpost - Angelus-Brazil cemented to root dentin with a resin cement (RelyX ARC - 3M/ESPE associated with two different adhesive systems (Adper Single Bond - 3M/ESPE and Adper Scotchbond Multi Purpose (MP Plus - 3M/ESPE, using the pull-out test. Twenty single-rooted human teeth with standardized root canals were randomly assigned to 2 groups (n=10: G1- etching with 37% phosphoric acid gel (3M/ESPE + Adper Single Bond + #1 post (Reforpost - Angelus + four #1 accessory posts (Reforpin - Angelus + resin cement; G2- etching with 37% phosphoric acid gel + Adper Scotchbond MP Plus + #1 post + four #1 accessory posts + resin cement. The specimens were stored in distilled water at 37°C for 7 days and submitted to the pull-out test in a universal testing machine (EMIC at a crosshead speed of 0.5 mm/min. The mean values of bond strength (kgf and standard deviation were: G1- 29.163 ± 7.123; G2- 37.752 ±13.054. Statistical analysis (Student's t-test; a=0.05 showed no statistically significant difference (p<0.05 between the groups. Adhesive bonding failures between resin cement and root canal dentin surface were observed in both groups, with non-polymerized resin cement in the apical portion of the post space when Single Bond was used (G1. The type of adhesive system employed on the fiber post cementation did not influence the pull-out bond strength.

Development of simulation approach for two-dimensional chiral molecular self-assembly driven by hydrogen bond at the liquid/solid interface

Science.gov (United States)

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

2017-09-01

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

Analysis of transverse mass dependence of Bose-Einstein correlation radii using the DELPHI data

International Nuclear Information System (INIS)

Loerstad, B.; Smirnova, O.G.

1997-01-01

The study of the directional dependence of two-particle correlations in the hadronic decays of the Z boson is performed, using the data collected by the DELPHI experiment. Investigation of the dependence of correlation radii on the transverse mass reveals a behaviour similar to that in heavy ion collisions, namely, an approximate 1/√m t dependence. Comparison to a simple Monte Carlo model shows a similar tendency

The electronic donation and frequency shifts on the YCCH⋯BH₄⁻ boron-bonded complexes (Y=H, CH₃, CF₃ and CCl₃).

Science.gov (United States)

Pordeus, Renato Q; Rego, Danilo G; Oliveira, Boaz G

2015-06-15

In this theoretical work, the tetrahydroborate ion (BH4(-)) was used as proton acceptor in the formation of the YCC-H⋯BH4(-) complexes (Y=H, CH3, CCl3 and CF3). Using B3LYP/6-311++G(d,p) level of theory, the results of structure corroborate with the analyses of infrared spectra showing that the changes in the bond lengths are in good agreement with the frequency shifts of the HCC-H, H3CCC-H, Cl3CCC-H and F3CCC-H proton donors. Based on the calculations carried out by the Quantum Theory of Atoms in Molecules (QTAIM), the reductions of electronic density corroborate with the red shifts in the frequencies of the C-H bonds. In addition to that, the C-H bonds are polarized because the contributions of s orbital diminish whereas of p increase. In line with this, the variations on the atomic radii computed via QTAIM calculations show that carbon outweigh hydrogen as follows (ΔrC>ΔrH). This scenario is indirectly supported by the Bent's rule of the chemical bonding. Although the interaction energies (corrected with BSSE and ZPE) vary between -19 and -67 kJ mol(-1), these complexes interact without covalent character. Copyright © 2015 Elsevier B.V. All rights reserved.

Microshear bond strength of resin composite to teeth affected by molar hypomineralization using 2 adhesive systems.

Science.gov (United States)

William, Vanessa; Burrow, Michael F; Palamara, Joseph E A; Messer, Louise B

2006-01-01

When restoring hypomineralized first permanent molars, placement of cavo-surface margins can be difficult to ascertain due to uncertainty of the bonding capability of the tooth surface. The purpose of this study was to investigate the adhesion of resin composite bonded to control and hypomineralized enamel with an all-etch single-bottle adhesive or self-etching primer adhesive. Specimens of control enamel (N=44) and hypomineralized enamel (N=45) had a 0.975-mm diameter composite rod (Filtek Supreme Universal Restorative) bonded with either 3M ESPE Single Bond or Clearfil SE Bond following manufacturers' instructions. Specimens were stressed in shear at 1 mm/min to failure (microshear bond strength). Etched enamel surfaces and enamel-adhesive interfaces were examined under scanning electron microscopy. The microshear bond strength (MPa) of resin composite bonded to hypomineralized enamel was significantly lower than for control enamel (3M ESPE Single Bond=7.08 +/- 4.90 vs 16.27 +/- 10.04; Clearfil SE Bond=10.39 +/- 7.56 vs 19.63 +/- 7.42; P=.001). Fractures were predominantly adhesive in control enamel and cohesive in hypomineralized enamel. Scotchbond etchant produced deep interprismatic and intercrystal porosity in control enamel and shallow etch patterns with minimal intercrystal porosity in hypomineralized enamel. Control enamel appeared almost unaffected by SE Primer; hypomineralized enamel showed shallow etching. The hypomineralized enamel-adhesive interface was porous with cracks in the enamel. The control enamel-adhesive interface displayed a hybrid layer of even thickness. The microshear bond strength of resin composite bonded to hypomineralized enamel was significantly lower than for control enamel. This was supported by differences seen in etch patterns and at the enamel-adhesive interface.

Resistance of Bonded Composite Restorations on Fractures of Endodontically Treated Teeth

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AR Daneshkazemi

2005-01-01

Full Text Available Introduction: This study was performed to evaluate the effect of dentine bonding agents and Glass Ionomer cement beneath composite restorations and its resistance on fractures of endodontically treated teeth. Material and Methods: Forty sound maxillary teeth were selected; ten of them for positive control, and on the rest, RCT and MOD cavity preparations were done with standard methods. Then, the teeth were divided to four groups: 1-Sound teeth for positive control. 2-Prepared without any restoration for negative control. 3-Prepared and restored with Vitrabond(3M, USA, Single bond(3M, USA and Z100(3M, USA resin composite. 4-Prepared and restored by Single bond and Z100 resin composite. Specimens were subjected to compressive load by Instron 8502 until fracture occurred. Results: Group 1 showed the highest resistance to compressive forces followed by group 4,3&2 respectively. ANOVA, t test and Chi-square tests indicated significant difference between all the groups. Conclusion: Use of dentine bonding agents and resin composite increases resistance of endodontically treated teeth to fractures more than teeth restored with sandwich of glass ionomer cements, dentine bonding agents and resin composite.

Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides.

Science.gov (United States)

Mphahlele, Malose Jack; Maluleka, Marole Maria; Rhyman, Lydia; Ramasami, Ponnadurai; Mampa, Richard Mokome

2017-01-04

The structures of the mono- and the dihalogenated N -unsubstituted 2-aminobenzamides were characterized by means of the spectroscopic (¹H-NMR, UV-Vis, FT-IR, and FT-Raman) and X-ray crystallographic techniques complemented with a density functional theory (DFT) method. The hindered rotation of the C(O)-NH₂ single bond resulted in non-equivalence of the amide protons and therefore two distinct resonances of different chemical shift values in the ¹H-NMR spectra of these compounds were observed. 2-Amino-5-bromobenzamide ( ABB ) as a model confirmed the presence of strong intramolecular hydrogen bonds between oxygen and the amine hydrogen. However, intramolecular hydrogen bonding between the carbonyl oxygen and the amine protons was not observed in the solution phase due to a rapid exchange of these two protons with the solvent and fast rotation of the Ar-NH₂ single bond. XRD also revealed the ability of the amide unit of these compounds to function as a hydrogen bond donor and acceptor simultaneously to form strong intermolecular hydrogen bonding between oxygen of one molecule and the NH moiety of the amine or amide group of the other molecule and between the amine nitrogen and the amide hydrogen of different molecules. DFT calculations using the B3LYP/6-311++G(d,p) basis set revealed that the conformer ( A ) with oxygen and 2-amine on the same side predominates possibly due to the formation of a six-membered intramolecular ring, which is assisted by hydrogen bonding as observed in the single crystal XRD structure.

Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides

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Malose Jack Mphahlele

2017-01-01

Full Text Available The structures of the mono- and the dihalogenated N-unsubstituted 2-aminobenzamides were characterized by means of the spectroscopic (1H-NMR, UV-Vis, FT-IR, and FT-Raman and X-ray crystallographic techniques complemented with a density functional theory (DFT method. The hindered rotation of the C(O–NH2 single bond resulted in non-equivalence of the amide protons and therefore two distinct resonances of different chemical shift values in the 1H-NMR spectra of these compounds were observed. 2-Amino-5-bromobenzamide (ABB as a model confirmed the presence of strong intramolecular hydrogen bonds between oxygen and the amine hydrogen. However, intramolecular hydrogen bonding between the carbonyl oxygen and the amine protons was not observed in the solution phase due to a rapid exchange of these two protons with the solvent and fast rotation of the Ar–NH2 single bond. XRD also revealed the ability of the amide unit of these compounds to function as a hydrogen bond donor and acceptor simultaneously to form strong intermolecular hydrogen bonding between oxygen of one molecule and the NH moiety of the amine or amide group of the other molecule and between the amine nitrogen and the amide hydrogen of different molecules. DFT calculations using the B3LYP/6-311++G(d,p basis set revealed that the conformer (A with oxygen and 2-amine on the same side predominates possibly due to the formation of a six-membered intramolecular ring, which is assisted by hydrogen bonding as observed in the single crystal XRD structure.

A Standard Structure for Bile Acids and Derivatives

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Francisco Meijide

2018-02-01

Full Text Available The crystal structures of two ester compounds (a monomer in its methyl ester form, with an amino isophthalic group, and a dimer in which the two steroid units are linked by a urea bridge recrystallized from ethyl acetate/methanol derived from cholic acid are described. Average bond lengths and bond angles from the crystal structures of 26 monomers and four dimers (some of them in several solvents of bile acids and esters (and derivatives are used for proposing a standard steroid nucleus. The hydrogen bond network and conformation of the lateral chain are also discussed. This standard structure was used to compare with the structures of both progesterone and cholesterol.

Preventing disulfide bond formation weakens non-covalent forces among lysozyme aggregates.

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Vijay Kumar Ravi

Full Text Available Nonnative disulfide bonds have been observed among protein aggregates in several diseases like amyotrophic lateral sclerosis, cataract and so on. The molecular mechanism by which formation of such bonds promotes protein aggregation is poorly understood. Here in this work we employ previously well characterized aggregation of hen eggwhite lysozyme (HEWL at alkaline pH to dissect the molecular role of nonnative disulfide bonds on growth of HEWL aggregates. We employed time-resolved fluorescence anisotropy, atomic force microscopy and single-molecule force spectroscopy to quantify the size, morphology and non-covalent interaction forces among the aggregates, respectively. These measurements were performed under conditions when disulfide bond formation was allowed (control and alternatively when it was prevented by alkylation of free thiols using iodoacetamide. Blocking disulfide bond formation affected growth but not growth kinetics of aggregates which were ∼50% reduced in volume, flatter in vertical dimension and non-fibrillar in comparison to control. Interestingly, single-molecule force spectroscopy data revealed that preventing disulfide bond formation weakened the non-covalent interaction forces among monomers in the aggregate by at least ten fold, thereby stalling their growth and yielding smaller aggregates in comparison to control. We conclude that while constrained protein chain dynamics in correctly disulfide bonded amyloidogenic proteins may protect them from venturing into partial folded conformations that can trigger entry into aggregation pathways, aberrant disulfide bonds in non-amyloidogenic proteins (like HEWL on the other hand, may strengthen non-covalent intermolecular forces among monomers and promote their aggregation.

Towards single-molecule detection of intramolecular exciplexes: Photophysics of a benzanthrone derivative

Energy Technology Data Exchange (ETDEWEB)

Hattori, Akifumi [Graduate School of Bio-Applications and Systems Engineering (BASE), Tokyo University of Agriculture and Technology, 2-24-16 Naka-machi, Koganei, Tokyo, 184-8588 (Japan); Department of Organic and Polymeric Materials, Tokyo Institute of Technology, Ookayama 2-12-1-S8, Meguro-ku, Tokyo, 152-8552 (Japan); Sato, Hisaya [Graduate School of Bio-Applications and Systems Engineering (BASE), Tokyo University of Agriculture and Technology, 2-24-16 Naka-machi, Koganei, Tokyo, 184-8588 (Japan); Vacha, Martin [Department of Organic and Polymeric Materials, Tokyo Institute of Technology, Ookayama 2-12-1-S8, Meguro-ku, Tokyo, 152-8552 (Japan)]. E-mail: vacha@op.titech.ac.jp

2007-01-15

We report luminescence study of intramolecular exciplexes based on an aminobenzanthrone derivative, dimethyl-amino-N-acetyl-3-aminobenzanthrone (BDA). The BDA compound shows strong dependence of the exciplex emission band intensity on the solvent dielectric function and moderate dependence on its viscosity. The exciplex emission mechanism is discussed in view of the unusual solvent polarity dependence and solvent-dependent excited state lifetimes. Preliminary results on single-molecule detection in polymer films are also presented.

Towards single-molecule detection of intramolecular exciplexes: Photophysics of a benzanthrone derivative

International Nuclear Information System (INIS)

Hattori, Akifumi; Sato, Hisaya; Vacha, Martin

2007-01-01

We report luminescence study of intramolecular exciplexes based on an aminobenzanthrone derivative, dimethyl-amino-N-acetyl-3-aminobenzanthrone (BDA). The BDA compound shows strong dependence of the exciplex emission band intensity on the solvent dielectric function and moderate dependence on its viscosity. The exciplex emission mechanism is discussed in view of the unusual solvent polarity dependence and solvent-dependent excited state lifetimes. Preliminary results on single-molecule detection in polymer films are also presented

Investigation of chemical bond characteristics, thermal expansion coefficients and bulk moduli of alpha-R2MoO6 and R2Mo2O7 (R = rare earths) by using a dielectric chemical bond method.

Science.gov (United States)

Li, Huaiyong; Zhang, Siyuan; Zhou, Shihong; Cao, Xueqiang

2009-09-01

Theoretical researches are performed on the alpha-R2MoO6 (R = Y, Gd, Tb Dy, Ho, Er, Tm and Yb) and pyrochlore-type R2Mo2O7 (R = Y, Nd, Sm, Gd, Tb and Dy) rare earth molybdates by using chemical bond theory of dielectric description. The chemical bonding characteristics and their relationship with thermal expansion property and compressibility are explored. The calculated values of linear thermal expansion coefficient (LTEC) and bulk modulus agree well with the available experimental values. The calculations reveal that the LTECs and the bulk moduli do have linear relationship with the ionic radii of the lanthanides: the LTEC decreases from 6.80 to 6.62 10(-6)/K and the bulk modulus increases from 141 to 154 GPa when R goes in the order Gd, Tb Dy, Ho, Er, Tm, and Yb in the alpha-R2MoO6 series; while in the R2Mo2O7 series, the LTEC ranges from 6.80 to 6.61 10(-6)/K and the bulk modulus ranges from 147 to 163 GPa when R varies in the order Nd, Sm, Gd, Tb and Dy. Copyright 2008 Wiley Periodicals, Inc.

Donor-Derived Myeloid Sarcoma in Two Kidney Transplant Recipients from a Single Donor

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Amudha Palanisamy

2015-01-01

Full Text Available We report the rare occurrence of donor-derived myeloid sarcoma in two kidney transplant patients who received organs from a single deceased donor. There was no evidence of preexisting hematologic malignancy in the donor at the time of organ recovery. Both recipients developed leukemic involvement that appeared to be limited to the transplanted organ. Fluorescence in situ hybridization (FISH and molecular genotyping analyses confirmed that the malignant cells were of donor origin in each patient. Allograft nephrectomy and immediate withdrawal of immunosuppression were performed in both cases; systemic chemotherapy was subsequently administered to one patient. Both recipients were in remission at least one year following the diagnosis of donor-derived myeloid sarcoma. These cases suggest that restoration of the immune system after withdrawal of immunosuppressive therapy and allograft nephrectomy may be sufficient to control HLA-mismatched donor-derived myeloid sarcoma without systemic involvement.

Microstructure and hydrogen bonding in water-acetonitrile mixtures.

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Mountain, Raymond D

2010-12-16

The connection of hydrogen bonding between water and acetonitrile in determining the microheterogeneity of the liquid mixture is examined using NPT molecular dynamics simulations. Mixtures for six, rigid, three-site models for acetonitrile and one water model (SPC/E) were simulated to determine the amount of water-acetonitrile hydrogen bonding. Only one of the six acetonitrile models (TraPPE-UA) was able to reproduce both the liquid density and the experimental estimates of hydrogen bonding derived from Raman scattering of the CN stretch band or from NMR quadrupole relaxation measurements. A simple modification of the acetonitrile model parameters for the models that provided poor estimates produced hydrogen-bonding results consistent with experiments for two of the models. Of these, only one of the modified models also accurately determined the density of the mixtures. The self-diffusion coefficient of liquid acetonitrile provided a final winnowing of the modified model and the successful, unmodified model. The unmodified model is provisionally recommended for simulations of water-acetonitrile mixtures.

Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals

Science.gov (United States)

Wyrick, Jonathan; Einstein, T. L.; Bartels, Ludwig

2015-03-01

We present a method of analyzing the results of density functional modeling of molecular adsorption in terms of an analogue of molecular orbitals. This approach permits intuitive chemical insight into the adsorption process. Applied to a set of anthracene derivates (anthracene, 9,10-anthraquinone, 9,10-dithioanthracene, and 9,10-diselenonanthracene), we follow the electronic states of the molecules that are involved in the bonding process and correlate them to both the molecular adsorption geometry and the species' diffusive behavior. We additionally provide computational code to easily repeat this analysis on any system.

First-principle study on bonding mechanism of ZnO by LDA+U method

International Nuclear Information System (INIS)

Zhou, G.C.; Sun, L.Z.; Zhong, X.L.; Chen Xiaoshuang; Wei Lu; Wang, J.B.

2007-01-01

The electronic structure and the bonding mechanism of ZnO have been studied by using the Full-Potential Linear Augmented Plane Wave (FP-LAPW) method within the density-functional theory (DFT) based on LDA+U exchange correlation potential. The valence and the bonding charge density are calculated and compared with those derived from LDA and GGA to describe the bonding mechanism. The charge transfer along with the bonding process is analyzed by using the theory of Atoms in Molecules (AIM). The bonding, the topological characteristics and the p-d coupling effects on the bonding mechanism of ZnO are shown quantitatively with the critical points (CPs) along the bonding trajectory and the charge in the atomic basins. Meanwhile, the bonding characteristics for wurtzite, zinc blende and rocksalt phase of ZnO are discussed systematically in the present paper

Center-of-mass correction and confinement radii of the composite vector bosons

International Nuclear Information System (INIS)

Tadic, D.; Tadic, G.

1985-01-01

Describing a composite W boson by a center-of-mass--corrected bag model one finds a relation R/sub W/ 3 M/sub W/ 3 / f/sub W/ 2 approx. =R/sub rho/ 3 m/sub rho/ 3 / f/sub rho/ 2 for the confinement radii (R), masses, and coupling constants (f) of W and rho bosons. Using experimental values for f/sub rho/, m/sub rho/, and M/sub W/ and with f/sub W/ = 0.66, one obtains R/sub W//R/sub rho/approx. =2 x 10 -3 . f/sub rho/, f/sub W/, and masses can be calculated separately

Single Molecule Conductance of Oligothiophene Derivatives

Science.gov (United States)

Dell, Emma J.

This thesis studies the electronic properties of small organic molecules based on the thiophene motif. If we are to build next-generation devices, advanced materials must be designed which possess requisite electronic functionality. Molecules present attractive candidates for these ad- vanced materials since nanoscale devices are particularly sought after. However, selecting a molecule that is suited to a certain electronic function remains a challenge, and characterization of electronic behavior is therefore critical. Single molecule conductance measurements are a powerful tool to determine properties on the nanoscale and, as such, can be used to investigate novel building blocks that may fulfill the design requirements of next-generation devices. Combining these conductance results with strategic chemical synthesis allows for the development of new families of molecules that show attractive properties for future electronic devices. Since thiophene rings are the fruitflies of organic semiconductors on the bulk scale, they present an intriguing starting point for building functional materials on the nanoscale, and therefore form the structural basis of all molecules studied herein. First, the single-molecule conductance of a family of bithiophene derivatives was measured. A broad distribution in the single-molecule conductance of bithiophene was found compared with that of a biphenyl. This increased breadth in the conductance distribution was shown to be explained by the difference in 5-fold symmetry of thiophene rings as compared to the 6-fold symmetry of benzene rings. The reduced symmetry of thiophene rings results in a restriction on the torsion angle space available to these molecules when bound between two metal electrodes in a junction, causing each molecular junction to sample a different set of conformers in the conductance measurements. By contrast, the rotations of biphenyl are essentially unimpeded by junction binding, allowing each molecular junction

Bond dimension witnesses and the structure of homogeneous matrix product states

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Miguel Navascues

2018-01-01

Full Text Available For the past twenty years, Matrix Product States (MPS have been widely used in solid state physics to approximate the ground state of one-dimensional spin chains. In this paper, we study homogeneous MPS (hMPS, or MPS constructed via site-independent tensors and a boundary condition. Exploiting a connection with the theory of matrix algebras, we derive two structural properties shared by all hMPS, namely: a there exist local operators which annihilate all hMPS of a given bond dimension; and b there exist local operators which, when applied over any hMPS of a given bond dimension, decouple (cut the particles where they act from the spin chain while at the same time join (glue the two loose ends back again into a hMPS. Armed with these tools, we show how to systematically derive `bond dimension witnesses', or 2-local operators whose expectation value allows us to lower bound the bond dimension of the underlying hMPS. We extend some of these results to the ansatz of Projected Entangled Pairs States (PEPS. As a bonus, we use our insight on the structure of hMPS to: a derive some theoretical limitations on the use of hMPS and hPEPS for ground state energy computations; b show how to decrease the complexity and boost the speed of convergence of the semidefinite programming hierarchies described in [Phys. Rev. Lett. 115, 020501 (2015] for the characterization of finite-dimensional quantum correlations.

The difference of tensile bond strength between total and self etch adhesive systems in dentin

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Selly Yusalina

2010-03-01

Full Text Available Total etch adhesive system has been widely used in teeth conservation area as an adhesive agent before implicating composite resin restoration agent. The aim of this research is to prove the difference of tensile bond strength between total etch (Single Bond and self etch adhesive system (Adper prompt L-Pop on dentin surface in vitro. The extracted and non carries maxillary premolar teeth were used in this research and were divided into 2 groups. The first group comprised 15 specimen teeth etched in phosphoric acid and was applicated with the Single Bond adhesive agent. The second group comprised 15 specimen teeth, applicated with the Adper Prompt-L-Pop. The composite resin (Z 350, 3M was applied incrementally and each of the layers was rayed for 20 seconds. The specimens were stored in physiologic solution before they were tested. Tensile bond strength was measured by LRX Plus Lloyd Instrument, with 1 N load and 1 mm/minute speed, and the measurement result was in Mpa unit. The result was evaluated statistically by the Student t-test with α = 0.05. Single Bond (the 5th generation showed a better bond strength compared to the Adper Prompt-L-Pop (the 6th generation.

Theoretical and Experimental Evaluation of the Bond Strength Under Peeling Loads

Science.gov (United States)

Nayeb-Hashemi, Hamid; Jawad, Oussama Cherkaoui

1997-01-01

Reliable applications of adhesively bonded joints require understanding of the stress distribution along the bond-line and the stresses that are responsible for the joint failure. To properly evaluate factors affecting peel strength, effects of defects such as voids on the stress distribution in the overlap region must be understood. In this work, the peel stress distribution in a single lap joint is derived using a strength of materials approach. The bonded joint is modeled as Euler-Bernoulli beams, bonded together with an adhesive. which is modeled as an elastic foundation which can resist both peel and shear stresses. It is found that for certain adhesive and adherend geometries and properties, a central void with the size up to 50 percent of the overlap length has negligible effect on the peak peel and shear stresses. To verify the solutions obtained from the model, the problem is solved again by using the finite element method and by treating the adherends and the adhesive as elastic materials. It is found that the model used in the analysis not only predicts the correct trend for the peel stress distribution but also gives rather surprisingly close results to that of the finite element analysis. It is also found that both shear and peel stresses can be responsible for the joint performance and when a void is introduced, both of these stresses can contribute to the joint failure as the void size increases. Acoustic emission (AE) activities of aluminum-adhesive-aluminum specimens with different void sizes were monitored. The AE ringdown counts and energy were very sensitive and decreased significantly with the void size. It was observed that the AE events were shifting towards the edge of the overlap where the maximum peeling and shearing stresses were occurring as the void size increased.

Comparison of different bonding techniques for efficient strain transfer using piezoelectric actuators

Science.gov (United States)

Ziss, Dorian; Martín-Sánchez, Javier; Lettner, Thomas; Halilovic, Alma; Trevisi, Giovanna; Trotta, Rinaldo; Rastelli, Armando; Stangl, Julian

2017-04-01

In this paper, strain transfer efficiencies from a single crystalline piezoelectric lead magnesium niobate-lead titanate substrate to a GaAs semiconductor membrane bonded on top are investigated using state-of-the-art x-ray diffraction (XRD) techniques and finite-element-method (FEM) simulations. Two different bonding techniques are studied, namely, gold-thermo-compression and polymer-based SU8 bonding. Our results show a much higher strain-transfer for the "soft" SU8 bonding in comparison to the "hard" bonding via gold-thermo-compression. A comparison between the XRD results and FEM simulations allows us to explain this unexpected result with the presence of complex interface structures between the different layers.

Science and technology of plasma activated direct wafer bonding

Science.gov (United States)

Roberds, Brian Edward

This dissertation studied the kinetics of silicon direct wafer bonding with emphasis on low temperature bonding mechanisms. The project goals were to understand the topological requirements for initial bonding, develop a tensile test to measure the bond strength as a function of time and temperature and, using the kinetic information obtained, develop lower temperature methods of bonding. A reproducible surface metrology metric for bonding was best described by power spectral density derived from atomic force microscopy measurements. From the tensile strength kinetics study it was found that low annealing temperatures could be used to obtain strong bonds, but at the expense of longer annealing times. Three models were developed to describe the kinetics. A diffusion controlled model and a reaction rate controlled model were developed for the higher temperature regimes (T > 600sp°C), and an electric field assisted oxidation model was proposed for the low temperature range. An in situ oxygen plasma treatment was used to further enhance the field-controlled mechanism which resulted in dramatic increases in the low temperature bonding kinetics. Multiple internal transmission Fourier transform infrared spectroscopy (MIT-FTIR) was used to monitor species evolution at the bonded interface and a capacitance-voltage (CV) study was undertaken to investigate charge distribution and surface states resulting from plasma activation. A short, less than a minute, plasma exposure prior to contacting the wafers was found to obtain very strong bonds for hydrophobic silicon wafers at very low temperatures (100sp°C). This novel bonding method may enable new technologies involving heterogeneous material systems or bonding partially fabricated devices to become realities.

Influence of Different Etching Modes on Bond Strength to Enamel using Universal Adhesive Systems.

Science.gov (United States)

Diniz, Ana Cs; Bandeca, Matheus C; Pinheiro, Larissa M; Dos Santosh Almeida, Lauber J; Torres, Carlos Rg; Borges, Alvaro H; Pinto, Shelon Cs; Tonetto, Mateus R; De Jesus Tavarez, Rudys R; Firoozmand, Leily M

2016-10-01

The adhesive systems and the techniques currently used are designed to provide a more effective adhesion with reduction of the protocol application. The objective of this study was to evaluate the bond strength of universal adhesive systems on enamel in different etching modes (self-etch and total etch). The mesial and distal halves of 52 bovine incisors, healthy, freshly extracted, were used and divided into seven experimental groups (n = 13). The enamel was treated in accordance with the following experimental conditions: FUE-Universal System - Futurabond U (VOCO) with etching; FUWE - Futurabond U (VOCO) without etching; SB-Total Etch System - Single Bond 2 (3M); SBUE-Universal System - Single Bond Universal (3M ESPE) with etching; SBUWE - Single Bond Universal (3M ESPE) without etching; CLE-Self-etch System - Clearfil SE Bond (Kuraray) was applied with etching; CLWE - Clearfil SE Bond (Kuraray) without etching. The specimens were made using the composite spectrum TPH (Dentsply) and stored in distilled water (37 ± 1°C) for 1 month. The microshear test was performed using the universal testing machine EMIC DL 2000 with the crosshead speed of 0.5 mm/minute. The bond strength values were analyzed using statistical tests (Kruskal-Wallis test and Mann-Whitney test) with Bonferroni correction. There was no statistically significant difference between groups (p adhesive interface revealed that most failures occurred between the interface composite resin and adhesive. The universal adhesive system used in dental enamel varies according to the trademark, and the previous enamel etching for universal systems and the self-etch both induced greater bond strength values. Selective enamel etching prior to the application of a universal adhesive system is a relevant strategy for better performance bonding.

Hirshfeld atom refinement for modelling strong hydrogen bonds.

Science.gov (United States)

Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A; Edwards, Alison J; Dominiak, Paulina M; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon

2014-09-01

High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hydrogen maleate are used to test the new automated iterative Hirshfeld atom refinement (HAR) procedure for the modelling of strong hydrogen bonds. The HAR models used present the first examples of Z' > 1 treatments in the framework of wavefunction-based refinement methods. L-Phenylalaninium hydrogen maleate exhibits several hydrogen bonds in its crystal structure, of which the shortest and the most challenging to model is the O-H...O intramolecular hydrogen bond present in the hydrogen maleate anion (O...O distance is about 2.41 Å). In particular, the reconstruction of the electron density in the hydrogen maleate moiety and the determination of hydrogen-atom properties [positions, bond distances and anisotropic displacement parameters (ADPs)] are the focus of the study. For comparison to the HAR results, different spherical (independent atom model, IAM) and aspherical (free multipole model, MM; transferable aspherical atom model, TAAM) X-ray refinement techniques as well as results from a low-temperature neutron-diffraction experiment are employed. Hydrogen-atom ADPs are furthermore compared to those derived from a TLS/rigid-body (SHADE) treatment of the X-ray structures. The reference neutron-diffraction experiment reveals a truly symmetric hydrogen bond in the hydrogen maleate anion. Only with HAR is it possible to freely refine hydrogen-atom positions and ADPs from the X-ray data, which leads to the best electron-density model and the closest agreement with the structural parameters derived from the neutron-diffraction experiment, e.g. the symmetric hydrogen position can be reproduced. The multipole-based refinement techniques (MM and TAAM) yield slightly asymmetric positions, whereas the IAM yields a significantly asymmetric position.

Molecular Recognition Studies on Naphthyridine Derivatives

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José Carlos Iglesias-Sánchez

2010-03-01

Full Text Available The association constants Kb of three hosts I–III designed to have both enhanced hydrogen bonding donor strength and conformational preorganization with biotin analogues 1–5 are reported. 1H-NMR titrations under two different concentration conditions have been employed to determine the association constants Kb. A statistical analysis using a presence absence matrix has been applied to calculate the different contributions. Hydrogen bond interactions make naphthyridine derivatives II and III potent binders and effective receptors for (+-biotin methyl ester (1, due to the complex stabilization by additional hydrogen bonds.

GaN microring waveguide resonators bonded to silicon substrate by a two-step polymer process.

Science.gov (United States)

Hashida, Ryohei; Sasaki, Takashi; Hane, Kazuhiro

2018-03-20

Using a polymer bonding technique, GaN microring waveguide resonators were fabricated on a Si substrate for future hybrid integration of GaN and Si photonic devices. The designed GaN microring consisted of a rib waveguide having a core of 510 nm in thickness, 1000 nm in width, and a clad of 240 nm in thickness. A GaN crystalline layer of 1000 nm in thickness was grown on a Si(111) substrate by metal organic chemical vapor deposition using a buffer layer of 300 nm in thickness for the compensation of lattice constant mismatch between GaN and Si crystals. The GaN/Si wafer was bonded to a Si(100) wafer by a two-step polymer process to prevent it from trapping air bubbles. The bonded GaN layer was thinned from the backside by a fast atom beam etching to remove the buffer layer and to generate the rib waveguides. The transmission characteristics of the GaN microring waveguide resonators were measured. The losses of the straight waveguides were measured to be 4.0±1.7  dB/mm around a wavelength of 1.55 μm. The microring radii ranged from 30 to 60 μm, where the measured free-spectral ranges varied from 2.58 to 5.30 nm. The quality factors of the microring waveguide resonators were from 1710 to 2820.

Covalent lanthanide(III) macrocyclic complexes: the bonding nature and optical properties of a promising single antenna molecule.

Science.gov (United States)

Rabanal-León, Walter A; Páez-Hernández, Dayán; Arratia-Pérez, Ramiro

2014-12-21

The present work is focused on the elucidation of the electronic structure, bonding nature and optical properties of a series of low symmetry (C2) coordination compounds of type [Ln(III)HAM](3+), where "Ln(III)" are the trivalent lanthanide ions: La(3+), Ce(3+), Eu(3+) and Lu(3+), while "HAM" is the neutral six-nitrogen donor macrocyclic ligand [C22N6H26]. This systematic study has been performed in the framework of the Relativistic Density Functional Theory (R-DFT) and also using a multi-reference approach via the Complete Active Space (CAS) wavefunction treatment with the aim of analyzing their ground state and excited state electronic structures as well as electronic correlation. Furthermore, the use of the energy decomposition scheme proposed by Morokuma-Ziegler and the electron localization function (ELF) allows us to characterize the bonding between the lanthanide ions and the macrocyclic ligand, obtaining as a result a dative-covalent interaction. Due to a great deal of lanthanide optical properties and their technological applications, the absorption spectra of this set of coordination compounds were calculated using the time-dependent density functional theory (TD-DFT), where the presence of the intense Ligand to Metal Charge Transfer (LMCT) bands in the ultraviolet and visible region and the inherent f-f electronic transitions in the Near-Infra Red (NIR) region for some lanthanide ions allow us to propose these systems as "single antenna molecules" with potential applications in NIR technologies.

The electronic donation and frequency shifts on the YCCH⋯BH4- boron-bonded complexes (Y = H, CH3, CF3 and CCl3)

Science.gov (United States)

Pordeus, Renato Q.; Rego, Danilo G.; Oliveira, Boaz G.

2015-06-01

In this theoretical work, the tetrahydroborate ion (BH4-) was used as proton acceptor in the formation of the YCC-H⋯BH4- complexes (Y = H, CH3, CCl3 and CF3). Using B3LYP/6-311++G(d,p) level of theory, the results of structure corroborate with the analyses of infrared spectra showing that the changes in the bond lengths are in good agreement with the frequency shifts of the HCC-H, H3CCC-H, Cl3CCC-H and F3CCC-H proton donors. Based on the calculations carried out by the Quantum Theory of Atoms in Molecules (QTAIM), the reductions of electronic density corroborate with the red shifts in the frequencies of the C-H bonds. In addition to that, the C-H bonds are polarized because the contributions of s orbital diminish whereas of p increase. In line with this, the variations on the atomic radii computed via QTAIM calculations show that carbon outweigh hydrogen as follows (ΔrC > ΔrH). This scenario is indirectly supported by the Bent's rule of the chemical bonding. Although the interaction energies (corrected with BSSE and ZPE) vary between -19 and -67 kJ mol-1, these complexes interact without covalent character.

Analysis of surface bond lengths reported for chemisorption on metal surfaces

Science.gov (United States)

Mitchell, K. A. R.

1985-01-01

A review is given of bond length information available from the techniques of surface crystallography (particularly with LEED, SEXAFS and photoelectron diffraction) for chemisorption on well-defined surfaces of metals (M). For adsorbed main-group atoms (X), measured X-M interatomic distances for 38 combinations of X and M have been assessed with a bond order-bond length relation in combination with the Schomaker-Stevenson approach for determining single-bond lengths. When the surface bond orders are fixed primarily by the valency of X, this approach appears to provide a simple framework for predicing X-M surface bond lengths. Further, in cases where agreement has been reached from different surface crystallographic techniques, this framework has the potential for assessing refinements to the surface bonding model (e.g. in determining the roles of the effective surface valency of M, and of coordinate bonding and supplementary π bonding between X and M). Preliminary comparisons of structural data are also given for molecular adsorption (CO and ethylidyne) and for the chemisorption of other metal atoms.

Bond strength investigation of two shot moulded polymer

DEFF Research Database (Denmark)

Islam, Mohammad Aminul

This report on the project “Bond strength investigation of two shot moulded polymers” has been submitted for fulfilling the requirements for the course “Experimental Plastic Technology – 42234” at IPL-DTU. Two shot moulding is a classic manufacturing process to combine two different polymers...... in a single product and it is getting more and more importance day by day. One of the biggest challenges of two shot moulding is to achieve a reasonably good bonding between two polymers. The purpose of this project is to investigate the effects of different process, material and machine parameters...... on the bond strength of two shot moulded polymers. For the experiments two engineering polymers (PS and ABS) were used. After all the experimental work, several parameters were found which could effectively control the bond strength of two shot moulded polymers. This report also presents different aspects...

Uniform spatial distribution of collagen fibril radii within tendon implies local activation of pC-collagen at individual fibrils

Science.gov (United States)

Rutenberg, Andrew D.; Brown, Aidan I.; Kreplak, Laurent

2016-08-01

Collagen fibril cross-sectional radii show no systematic variation between the interior and the periphery of fibril bundles, indicating an effectively constant rate of collagen incorporation into fibrils throughout the bundle. Such spatially homogeneous incorporation constrains the extracellular diffusion of collagen precursors from sources at the bundle boundary to sinks at the growing fibrils. With a coarse-grained diffusion equation we determine stringent bounds, using parameters extracted from published experimental measurements of tendon development. From the lack of new fibril formation after birth, we further require that the concentration of diffusing precursors stays below the critical concentration for fibril nucleation. We find that the combination of the diffusive bound, which requires larger concentrations to ensure homogeneous fibril radii, and lack of nucleation, which requires lower concentrations, is only marginally consistent with fully processed collagen using conservative bounds. More realistic bounds may leave no consistent concentrations. Therefore, we propose that unprocessed pC-collagen diffuses from the bundle periphery followed by local C-proteinase activity and subsequent collagen incorporation at each fibril. We suggest that C-proteinase is localized within bundles, at fibril surfaces, during radial fibrillar growth. The much greater critical concentration of pC-collagen, as compared to fully processed collagen, then provides broad consistency between homogeneous fibril radii and the lack of fibril nucleation during fibril growth.

Introducing a new bond reactivity index: Philicities for natural bond orbitals.

Science.gov (United States)

Sánchez-Márquez, Jesús; Zorrilla, David; García, Víctor; Fernández, Manuel

2017-12-22

In the present work, a new methodology defined for obtaining reactivity indices (philicities) is proposed. This is based on reactivity functions such as the Fukui function or the dual descriptor, and makes it possible to project the information from reactivity functions onto molecular orbitals, instead of onto the atoms of the molecule (atomic reactivity indices). The methodology focuses on the molecules' natural bond orbitals (bond reactivity indices) because these orbitals have the advantage of being localized, allowing the reaction site of an electrophile or nucleophile to be determined within a very precise molecular region. This methodology provides a "philicity" index for every NBO, and a representative set of molecules has been used to test the new definition. A new methodology has also been developed to compare the "finite difference" and the "frontier molecular orbital" approximations. To facilitate their use, the proposed methodology as well as the possibility of calculating the new indices have been implemented in a new version of UCA-FUKUI software. In addition, condensation schemes based on atomic populations of the "atoms in molecules" theory, the Hirshfeld population analysis, the approximation of Mulliken (with a minimal basis set) and electrostatic potential-derived charges have also been implemented, including the calculation of "bond reactivity indices" defined in previous studies. Graphical abstract A new methodology defined for obtaining bond reactivity indices (philicities) is proposed and makes it possible to project the information from reactivity functions onto molecular orbitals. The proposed methodology as well as the possibility of calculating the new indices have been implemented in a new version of UCA-FUKUI software. In addition, this version can use new atomic condensation schemes and new "utilities" have also been included in this second version.

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

Directory of Open Access Journals (Sweden)

Mehdi Ravadgar

2013-09-01

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

Comparison of shear bond 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.

Using Balls of Different Sports To Model the Variation of Atomic Sizes

Science.gov (United States)

Pinto, Gabriel

1998-06-01

In this article, an analogy is described about the order of magnitude of the variation of atomic sizes that can be used for discussion in introductory chemistry classes. The order of magnitude of this variation, involving microscopic magnitudes, is difficult for students to imagine. For the most part, the students are very familiar with the world of sports. In any case for example, the teacher can make use of the wide, informative coverage given to the olympic games or similar events, where different sports are televised in a few days. The radii of official balls for seven well-known sports are given, and students must assign an atom to each ball by using tabulated single-bond, covalent radii and by assigning the smallest ball (i.e., corresponding to ping-pong) to the smallest atom (i.e., hydrogen). The balls can also be used to show how the ionic radii change upon ionization.

Vibrational polarizabilities of hydrogen-bonded water

International Nuclear Information System (INIS)

Torii, Hajime

2013-01-01

Highlights: ► Vibrational polarizabilities of hydrogen-bonded water are analyzed theoretically. ► Total vibrational polarizability is (at least) comparable to the electronic one. ► Molecular translations contribute to the vibrational polarizability below 300 cm −1 . ► Intermolecular charge fluxes along H bonds are induced by molecular translations. ► The results are discussed in relation to the observed dielectric properties. - Abstract: The vibrational polarizabilities and the related molecular properties of hydrogen-bonded water are analyzed theoretically, taking the case of (water) 30 clusters as an example case. It is shown that some off-diagonal dipole derivatives are large for the translations of incompletely hydrogen-bonded molecules, and this is reasonably explained by the scheme of intermolecular charge fluxes induced along hydrogen bonds. In total, because of these intermolecular charge fluxes, molecular translations give rise to the vibrational polarizability of 2.8–3.3 a 0 3 per molecule, which is as large as about 40% of the electronic polarizability, mainly in the frequency region below 300 cm −1 . Adding the contributions of the molecular rotations (librations) and the translation–rotation cross term, the total polarizability (electronic + vibrational) at ∼100 cm −1 is slightly larger than the double of that at >4000 cm −1 . The relation of these results to some observed time- and frequency-dependent dielectric properties of liquid water is briefly discussed

Controlled planar interface synthesis by ultrahigh vacuum diffusion bonding/deposition

International Nuclear Information System (INIS)

Kim, M. J.; Carpenter, R. W.; Cox, M. J.; Xu, J.

2000-01-01

An ultrahigh vacuum (UHV) diffusion bonding/deposition instrument was designed and constructed, which can produce homophase and heterophase planar interfaces from a wide array of materials. The interfaces are synthesized in situ by diffusion bonding of two substrates with or without various interfacial layers, at temperatures up to about 1500 degree sign C. Substrate surfaces can be heat treated, ion-beam sputter cleaned, and chemically characterized in situ by Auger electron spectroscopy prior to deposition and/or bonding. Bicrystals can be synthesized by bonding two single-crystal substrates at a specified orientation. Interfacial layers can be deposited by electron beam evaporation and/or sputter deposition in any layered or alloyed combination on the substrates before bonding. The instrument can accommodate cylindrical and/or wafer type specimens whose sizes are sufficient for fracture mechanical testing to measure interface bond strength. A variety of planar interfaces of metals, semiconductors, and ceramics were synthesized. Examples of bonded stainless steel/Ti/stainless steel, Si/Si, and sapphire/sapphire interfaces are presented. (c) 2000 Materials Research Society

New Concept of C–H and C–C Bond Activation via Surface Organometallic Chemistry

KAUST Repository

Samantaray, Manoja

2015-08-18

In this chapter we describe the recent applications of well-defined oxidesupported metal alkyls/alkylidenes/alkylidynes and hydrides of group IV, V, and VI transition metals in the field of C–H and C–C bond activation. The activation of ubiquitous C–H and C–C bonds of paraffin is a long-standing challenge because of intrinsic low reactivity. There are many concepts derived from surface organometallic chemistry (SOMC): surface organometallic fragments are always intermediates in heterogeneous catalysis. The study of their synthesis and reactivity is a way to rationalize mechanism of heterogeneous catalysis and to achieve structure activity relationship. By surface organometallic chemistry one can enter any catalytic center by a reaction intermediate leading in fine to single site catalysts. With surface organometallic chemistry one can coordinate to the metal which can play a role in different elementary steps leading for example to C–H activation and Olefin metathesis. Because of the development of SOMC there is a lot of space for the improvement of homogeneous catalysis. After the 1997 discovery of alkane metathesis using silica-supported tantalum hydride by Basset et al. at low temperature (150ºC) the focus in this area was shifted to the discovery of more and more challenging surface complexes active in the application of C–H and C–C bond activation. Here we describe the evolution of well-defined metathesis catalyst with time as well as the effect of support on catalysis. We also describe here which metal–ligand combinations are responsible for a variety of C–H and C–C bond activation.

Electronic structure and bonding in the ternary silicide YNiSi3

International Nuclear Information System (INIS)

Sung, Gi Hong; Kang, Dae Bok

2003-01-01

An analysis of the electronic structure and bonding in the ternary silicide YNiSi 3 is made, using extended Hueckel tight-binding calculations. The YNiSi 3 structure consists of Ni-capped Si 2 dimer layers and Si zigzag chains. Significant bonding interactions are present between the silicon atoms in the structure. The oxidation state formalism of (Y 3+ )(Ni 0 )(Si 3 ) 3- for YNiSi 3 constitutes a good starting point to describe its electronic structure. Si atoms receive electrons form the most electropositive Y in YNiSi 3 , and Ni 3d and Si 3p states dominate below the Fermi level. There is an interesting electron balance between the two Si and Ni sublattices. Since the π orbitals in the Si chain and the Ni d and s block levels are almost completely occupied, the charge balance for YNiSi 3 can be rewritten as (Y 3+ )(Ni 2- )(Si 2- )(Si-Si) + , making the Si 2 layers oxidized. These results suggest that the Si zigzag chain contains single bonds and the Si 2 double layer possesses single bonds within a dimer with a partial double bond character. Stronger Si-Si and Ni-Si bonding interactions are important for giving stability to the structure, while essentially no metal-metal bonding exists at all. The 2D metallic behavior of this compound is due to the Si-Si interaction leading to dispersion of the several Si 2 π bands crossing the Fermi level in the plane perpendicular to the crystallographic b axis

Concentration-dependent multiple chirality transition in halogen-bond-driven 2D self-assembly process

Science.gov (United States)

Miao, Xinrui; Li, Jinxing; Zha, Bao; Miao, Kai; Dong, Meiqiu; Wu, Juntian; Deng, Wenli

2018-03-01

The concentration-dependent self-assembly of iodine substituted thienophenanthrene derivative (5,10-DITD) is investigated at the 1-octanic acid/graphite interface using scanning tunneling microscopy. Three kinds of chiral arrangement and transition of 2D molecular assembly mainly driven by halogen bonding is clearly revealed. At high concentration the molecules self-assembled into a honeycomb-like chiral network. Except for the interchain van der Waals forces, this pattern is stabilized by intermolecular continuous Cdbnd O⋯I⋯S halogen bonds in each zigzag line. At moderate concentration, a chiral kite-like nanoarchitecture are observed, in which the Cdbnd O⋯I⋯S and I⋯Odbnd C halogen bonds, along with the molecule-solvent Cdbnd O⋯I⋯H halogen bonds are the dominated forces to determine the structural formation. At low concentration, the molecules form a chiral cyclic network resulting from the solvent coadsorption mainly by molecule-molecule Cdbnd O⋯I⋯S halogen bonds and molecule-solvent Cdbnd O⋯I⋯H halogen bonds. The density of molecular packing becomes lower with the decreasing of the solution concentration. The solution-concentration dependent self-assembly of thienophenanthrene derivative with iodine and ester chain moieties reveals that the type of intermolecular halogen bond and the number of the co-adsorbing 1-octanic acids by molecule-solvent Cdbnd O⋯I⋯H halogen bonds determine the formation and transformation of chirality. This research emphasizes the role of different types of halogen (I) bonds in the controllable supramolecular structures and provides an approach for the fabrication of chirality.

Composite Laser Ceramics by Advanced Bonding Technology

Science.gov (United States)

Kamimura, Tomosumi; Honda, Sawao

2018-01-01

Composites obtained by bonding materials with the same crystal structure and different chemical compositions can create new functions that do not exist in conventional concepts. We have succeeded in bonding polycrystalline YAG and Nd:YAG ceramics without any interstices at the bonding interface, and the bonding state of this composite was at the atomic level, similar to the grain boundary structure in ceramics. The mechanical strength of the bonded composite reached 278 MPa, which was not less than the strength of each host material (269 and 255 MPa). Thermal conductivity of the composite was 12.3 W/mK (theoretical value) which is intermediate between the thermal conductivities of YAG and Nd:YAG (14.1 and 10.2 W/mK, respectively). Light scattering cannot be detected at the bonding interface of the ceramic composite by laser tomography. Since the scattering coefficients of the monolithic material and the composite material formed by bonding up to 15 layers of the same materials were both 0.10%/cm, there was no occurrence of light scattering due to the bonding. In addition, it was not detected that the optical distortion and non-uniformity of the refractive index variation were caused by the bonding. An excitation light source (LD = 808 nm) was collimated to 200 μm and irradiated into a commercial 1% Nd:YAG single crystal, but fracture damage occurred at a low damage threshold of 80 kW/cm2. On the other hand, the same test was conducted on the bonded interface of 1% Nd:YAG-YAG composite ceramics fabricated in this study, but it was not damaged until the excitation density reached 127 kW/cm2. 0.6% Nd:YAG-YAG composite ceramics showed high damage resistance (up to 223 kW/cm2). It was concluded that composites formed by bonding polycrystalline ceramics are ideal in terms of thermo-mechanical and optical properties. PMID:29425152

Composite Laser Ceramics by Advanced Bonding Technology.

Science.gov (United States)

Ikesue, Akio; Aung, Yan Lin; Kamimura, Tomosumi; Honda, Sawao; Iwamoto, Yuji

2018-02-09

Composites obtained by bonding materials with the same crystal structure and different chemical compositions can create new functions that do not exist in conventional concepts. We have succeeded in bonding polycrystalline YAG and Nd:YAG ceramics without any interstices at the bonding interface, and the bonding state of this composite was at the atomic level, similar to the grain boundary structure in ceramics. The mechanical strength of the bonded composite reached 278 MPa, which was not less than the strength of each host material (269 and 255 MPa). Thermal conductivity of the composite was 12.3 W/mK (theoretical value) which is intermediate between the thermal conductivities of YAG and Nd:YAG (14.1 and 10.2 W/mK, respectively). Light scattering cannot be detected at the bonding interface of the ceramic composite by laser tomography. Since the scattering coefficients of the monolithic material and the composite material formed by bonding up to 15 layers of the same materials were both 0.10%/cm, there was no occurrence of light scattering due to the bonding. In addition, it was not detected that the optical distortion and non-uniformity of the refractive index variation were caused by the bonding. An excitation light source (LD = 808 nm) was collimated to 200 μm and irradiated into a commercial 1% Nd:YAG single crystal, but fracture damage occurred at a low damage threshold of 80 kW/cm². On the other hand, the same test was conducted on the bonded interface of 1% Nd:YAG-YAG composite ceramics fabricated in this study, but it was not damaged until the excitation density reached 127 kW/cm². 0.6% Nd:YAG-YAG composite ceramics showed high damage resistance (up to 223 kW/cm²). It was concluded that composites formed by bonding polycrystalline ceramics are ideal in terms of thermo-mechanical and optical properties.

Topology of charge density of flucytosine and related molecules and characteristics of their bond charge distributions.

Science.gov (United States)

Murgich, Juan; Franco, Héctor J; San-Blas, Gioconda

2006-08-24

The molecular charge distribution of flucytosine (4-amino-5-fluoro-2-pyrimidone), uracil, 5-fluorouracil, and thymine was studied by means of density functional theory calculations (DFT). The resulting distributions were analyzed by means of the atoms in molecules (AIM) theory. Bonds were characterized through vectors formed with the charge density value, its Laplacian, and the bond ellipticity calculated at the bond critical point (BCP). Within each set of C=O, C-H, and N-H bonds, these vectors showed little dispersion. C-C bonds formed three different subsets, one with a significant degree of double bonding, a second corresponding to single bonds with a finite ellipticity produced by hyperconjugation, and a third one formed by a pure single bond. In N-C bonds, a decrease in bond length (an increase in double bond character) was not reflected as an increase in their ellipticity, as in all C-C bonds studied. It was also found that substitution influenced the N-C, C-O, and C-C bond ellipticity much more than density and its Laplacian at the BCP. The Laplacian of charge density pointed to the existence of both bonding and nonbonding maxima in the valence shell charge concentration of N, O, and F, while only bonding ones were found for the C atoms. The nonbonding maxima related to the sites for electrophilic attack and H bonding in O and N, while sites of nucleophilic attack were suggested by the holes in the valence shell of the C atoms of the carbonyl groups.

On the Radii of Close-in Giant Planets.

Science.gov (United States)

Burrows; Guillot; Hubbard; Marley; Saumon; Lunine; Sudarsky

2000-05-01

The recent discovery that the close-in extrasolar giant planet HD 209458b transits its star has provided a first-of-its-kind measurement of the planet's radius and mass. In addition, there is a provocative detection of the light reflected off of the giant planet tau Bootis b. Including the effects of stellar irradiation, we estimate the general behavior of radius/age trajectories for such planets and interpret the large measured radii of HD 209458b and tau Boo b in that context. We find that HD 209458b must be a hydrogen-rich gas giant. Furthermore, the large radius of a close-in gas giant is not due to the thermal expansion of its atmosphere but to the high residual entropy that remains throughout its bulk by dint of its early proximity to a luminous primary. The large stellar flux does not inflate the planet but retards its otherwise inexorable contraction from a more extended configuration at birth. This implies either that such a planet was formed near its current orbital distance or that it migrated in from larger distances (>/=0.5 AU), no later than a few times 107 yr of birth.

Hydrogen-Bonding Catalysis of Tetraalkylammonium Salts in an Aza-Diels-Alder Reaction.

Science.gov (United States)

Kumatabara, Yusuke; Kaneko, Shiho; Nakata, Satoshi; Shirakawa, Seiji; Maruoka, Keiji

2016-08-05

A piperidine-derived tetraalkylammonium salt with a non-coordinating counteranion worked as an effective hydrogen-bonding catalyst in an aza-Diels-Alder reaction of imines and a Danishefsky diene. The hydrogen-bonding interaction between the ammonium salt and an imine was observed as part of a (1) H NMR titration study. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Measurement of Moments and Radii of Light Nuclei by Collinear Fast-Beam Laser Spectroscopy and $\\beta$-NMR Spectroscopy

CERN Multimedia

Marinova, K P

2002-01-01

Nuclear Moments and radii of light unstable isotopes are investigated by applying different high-sensitivity and high-resolution techniques based on collinear fast-beam laser spectroscopy. A study of nuclear structure in the sd shell is performed on neon isotopes in the extended chain of $^{17-28}$Ne, in particular on the proton-halo candidate $^{17}$Ne. Measurements of hyperfine structure and isotope shift have become possible by introducing an ultra-sensitive non-optical detection method which is based on optical pumping, state-selective collisional ionization and $\\beta$-activity counting. The small effect of nuclear radii on the optical isotope shifts of light elements requires very accurate measurements. The errors are dominated by uncertainties of the Doppler shifts which are conventionally determined from precisely measured acceleration voltages. These uncertainties are removed by measuring the beam energy with simultaneous excitation of two optical lines in parallel / antiparallel beam configuration. ...

CHARACTERIZATIONS ON BENDING EFFECT ON CUSTOMIZED SPLITTERS USING VARIOUS RADII OF ELLIPTICAL-SHAPED BLOCKS

Directory of Open Access Journals (Sweden)

L. S. SUPIAN

2016-11-01

Full Text Available Macro-bending effect unto polymer optical fiber (POF based splitters study is done to analyse the performance and characterizations using several bending radii of geometrical blocks that hold a customized prepared polymer fiber splitter. A pair of etched fibers with similar core diameters are attached to the ellipse-shaped blocks built using matching refractive index material where the blocks were built with various bending radii. The tapered fibers were lapped closely with some forces exerted upon them in order to stimulate the splitting of modes between the two fibers. This study is done by experimental set-up where each of the splitter ports is connected with optical power meter to measure the power output while pressure is exerted. Characterization is executed in order to investigate and analyse which bending radius gives the most optimize splitting ratio with considerable low loss for the particular splitter prepared. As for normal force of 0.3 lbF, the optimum splitting ratio with low loss is specified having bending radius, Rc, of 13 mm whilst for external force of 3.0 lbF, bending radius is found to be 19 mm. Small bending radius stimulates the radiation of rays into the second fiber while larger Rc gives longer coupling length that optimize the splitting ratios. Efficiencies between simulated values and experimental values are also analysed.

Topologically distinct classes of valence-bond solid states with their parent Hamiltonians

International Nuclear Information System (INIS)

Tu Honghao; Zhang Guangming; Xiang Tao; Liu Zhengxin; Ng Taikai

2009-01-01

We present a general method to construct one-dimensional translationally invariant valence-bond solid states with a built-in Lie group G and derive their matrix product representations. The general strategies to find their parent Hamiltonians are provided so that the valence-bond solid states are their unique ground states. For quantum integer-spin-S chains, we discuss two topologically distinct classes of valence-bond solid states: one consists of two virtual SU(2) spin-J variables in each site and another is formed by using two SO(2S+1) spinors. Among them, a spin-1 fermionic valence-bond solid state, its parent Hamiltonian, and its properties are discussed in detail. Moreover, two types of valence-bond solid states with SO(5) symmetries are further generalized and their respective properties are analyzed as well.

Isotope-labelled folic acid derivatives

International Nuclear Information System (INIS)

Lewin, N.; Wong, E.T.

1976-01-01

The suggestion deals with the production of folic acid derivatives suitable as indicators or tracers for analyses of serum folates. These folic acid derivatives contain folic acid which is bound by one or both carboxyl groups to the amino nitrogen of compounds such as, e.g., tyramine, glycyl tyrosine, tyrosine, or the methyl ester of tyrosine. The derivative obtained can be substituted by a gamma emitter, e.g. the iodine isotope I 125. The radioactive derivative is used in the method for the competitive protein bonding to determine endogenic folates in the serum. (UWI) [de

The Origin of the Non-Additivity in Resonance-Assisted Hydrogen Bond Systems.

Science.gov (United States)

Lin, Xuhui; Zhang, Huaiyu; Jiang, Xiaoyu; Wu, Wei; Mo, Yirong

2017-11-09

The concept of resonance-assisted hydrogen bond (RAHB) has been widely accepted, and its impact on structures and energetics can be best studied computationally using the block-localized wave function (BLW) method, which is a variant of ab initio valence bond (VB) theory and able to derive strictly electron-localized structures self-consistently. In this work, we use the BLW method to examine a few molecules that result from the merging of two malonaldehyde molecules. As each of these molecules contains two hydrogen bonds, these intramolecular hydrogen bonds may be cooperative or anticooperative, depended on their relative orientations, and compared with the hydrogen bond in malonaldehyde. Apart from quantitatively confirming the concept of RAHB, the comparison of the computations with and without π resonance shows that both σ-framework and π-resonance contribute to the nonadditivity in these RAHB systems with multiple hydrogen bonds.

The correlation of cathodic peak potentials of vitamin K(3) derivatives and their calculated electron affinities. The role of hydrogen bonding and conformational changes.

Science.gov (United States)

Nasiri, Hamid Reza; Panisch, Robin; Madej, M Gregor; Bats, Jan W; Lancaster, C Roy D; Schwalbe, Harald

2009-06-01

2-methyl-1,4-naphtoquinone 1 (vitamin K(3), menadione) derivatives with different substituents at the 3-position were synthesized to tune their electrochemical properties. The thermodynamic midpoint potential (E(1/2)) of the naphthoquinone derivatives yielding a semi radical naphthoquinone anion were measured by cyclic voltammetry in the aprotic solvent dimethoxyethane (DME). Using quantum chemical methods, a clear correlation was found between the thermodynamic midpoint potentials and the calculated electron affinities (E(A)). Comparison of calculated and experimental values allowed delineation of additional factors such as the conformational dependence of quinone substituents and hydrogen bonding which can influence the electron affinities (E(A)) of the quinone. This information can be used as a model to gain insight into enzyme-cofactor interactions, particularly for enzyme quinone binding modes and the electrochemical adjustment of the quinone motif.

Experimental and computational evidence of halogen bonds involving astatine

Science.gov (United States)

Guo, Ning; Maurice, Rémi; Teze, David; Graton, Jérôme; Champion, Julie; Montavon, Gilles; Galland, Nicolas

2018-03-01

The importance of halogen bonds—highly directional interactions between an electron-deficient σ-hole moiety in a halogenated compound and an acceptor such as a Lewis base—is being increasingly recognized in a wide variety of fields from biomedicinal chemistry to materials science. The heaviest halogens are known to form stronger halogen bonds, implying that if this trend continues down the periodic table, astatine should exhibit the highest halogen-bond donating ability. This may be mitigated, however, by the relativistic effects undergone by heavy elements, as illustrated by the metallic character of astatine. Here, the occurrence of halogen-bonding interactions involving astatine is experimentally evidenced. The complexation constants of astatine monoiodide with a series of organic ligands in cyclohexane solution were derived from distribution coefficient measurements and supported by relativistic quantum mechanical calculations. Taken together, the results show that astatine indeed behaves as a halogen-bond donor—a stronger one than iodine—owing to its much more electrophilic σ-hole.

Single-cell-derived mesenchymal stem cells overexpressing Csx/Nkx2.5 and GATA4 undergo the stochastic cardiomyogenic fate and behave like transient amplifying cells

International Nuclear Information System (INIS)

Yamada, Yoji; Sakurada, Kazuhiro; Takeda, Yukiji; Gojo, Satoshi; Umezawa, Akihiro

2007-01-01

Bone marrow-derived stromal cells can give rise to cardiomyocytes as well as adipocytes, osteocytes, and chondrocytes in vitro. The existence of mesenchymal stem cells has been proposed, but it remains unclear if a single-cell-derived stem cell stochastically commits toward a cardiac lineage. By single-cell marking, we performed a follow-up study of individual cells during the differentiation of 9-15c mesenchymal stromal cells derived from bone marrow cells. Three types of cells, i.e., cardiac myoblasts, cardiac progenitors and multipotent stem cells were differentiated from a single cell, implying that cardiomyocytes are generated stochastically from a single-cell-derived stem cell. We also demonstrated that overexpression of Csx/Nkx2.5 and GATA4, precardiac mesodermal transcription factors, enhanced cardiomyogenic differentiation of 9-15c cells, and the frequency of cardiomyogenic differentiation was increased by co-culturing with fetal cardiomyocytes. Single-cell-derived mesenchymal stem cells overexpressing Csx/Nkx2.5 and GATA4 behaved like cardiac transient amplifying cells, and still retained their plasticity in vivo

The coevolution of long-term pair bonds and cooperation.

Science.gov (United States)

Song, Z; Feldman, M W

2013-05-01

The evolution of social traits may not only depend on but also change the social structure of the population. In particular, the evolution of pairwise cooperation, such as biparental care, depends on the pair-matching distribution of the population, and the latter often emerges as a collective outcome of individual pair-bonding traits, which are also under selection. Here, we develop an analytical model and individual-based simulations to study the coevolution of long-term pair bonds and cooperation in parental care, where partners play a Snowdrift game in each breeding season. We illustrate that long-term pair bonds may coevolve with cooperation when bonding cost is below a threshold. As long-term pair bonds lead to assortative interactions through pair-matching dynamics, they may promote the prevalence of cooperation. In addition to the pay-off matrix of a single game, the evolutionarily stable equilibrium also depends on bonding cost and accidental divorce rate, and it is determined by a form of balancing selection because the benefit from pair-bond maintenance diminishes as the frequency of cooperators increases. Our findings highlight the importance of ecological factors affecting social bonding cost and stability in understanding the coevolution of social behaviour and social structures, which may lead to the diversity of biological social systems. © 2013 The Authors. Journal of Evolutionary Biology © 2013 European Society For Evolutionary Biology.

Bond strength of a composite resin to glass ionomer cements using different adhesive systems

Directory of Open Access Journals (Sweden)

Ana Carolina de Oliveira BECCI

2017-08-01

Full Text Available Abstract Introduction Glass ionomer cements are often used as a base or cavity lining prior to restorative material. Objective To evaluate the bond strength of a composite resin to different glass ionomer cements, when using a two-step conventional and self-etching adhesive systems. Material and method Three glass ionomer cements (Ketac Molar Easymix, Vitremer and Vitrebond, the composite resin Filtek Z350 XT and the adhesive systems Adper Single Bond 2, Clearfil SE Bond and Adper Easy One were used. As negative control, resin was bonded to cement without using an adhesive system. Holes (4 mm diameter, 2 mm deep prepared in acrilic bloks were filled with the glass ionomer cements (n=12/group. On the surface, an area of 1mm in diameter was delimited, the adhesive system was applied, and a specimen of composite resin with 1 mm height was made. After 24 hours storage (37 °C and 100% humidity, the microshear test was performed. Data were analyzed using two-way ANOVA and Tukey test for comparison between groups (α=0.05. Result The adhesive systems significantly improved the bond strenght of composite resin to glass ionomer cements (p≤0.001. There was no significant difference in bond strength when self-etching adhesive systems were compared with the simplified etch-and-rinse adhesive, except for Vitrebond where Clearfil SE Bond determined higher bond strength when compared to Adper Single Bond 2 (p=0.003. Conclusion Self-etching adhesive systems are a good option for establishing the bond between the composite resin and the glass ionomer cement.

Llama-Derived Single Domain Antibodies Specific for Abrus Agglutinin

Science.gov (United States)

Goldman, Ellen R.; Anderson, George P.; Zabetakis, Dan; Walper, Scott; Liu, Jinny L.; Bernstein, Rachael; Calm, Alena; Carney, James P.; O’Brien, Thomas W.; Walker, Jennifer L.; Garber, Eric A. E.

2011-01-01

Llama derived single domain antibodies (sdAb), the recombinantly expressed variable heavy domains from the unique heavy-chain only antibodies of camelids, were isolated from a library derived from llamas immunized with a commercial abrin toxoid preparation. Abrin is a potent toxin similar to ricin in structure, sequence and mechanism of action. The selected sdAb were evaluated for their ability to bind to commercial abrin as well as abrax (a recombinant abrin A-chain), purified abrin fractions, Abrus agglutinin (a protein related to abrin but with lower toxicity), ricin, and unrelated proteins. Isolated sdAb were also evaluated for their ability to refold after heat denaturation and ability to be used in sandwich assays as both capture and reporter elements. The best binders were specific for the Abrus agglutinin, showing minimal binding to purified abrin fractions or unrelated proteins. These binders had sub nM affinities and regained most of their secondary structure after heating to 95 °C. They functioned well in sandwich assays. Through gel analysis and the behavior of anti-abrin monoclonal antibodies, we determined that the commercial toxoid preparation used for the original immunizations contained a high percentage of Abrus agglutinin, explaining the selection of Abrus agglutinin binders. Used in conjunction with anti-abrin monoclonal and polyclonal antibodies, these reagents can fill a role to discriminate between the highly toxic abrin and the related, but much less toxic, Abrus agglutinin and distinguish between different crude preparations. PMID:22174977

Symmetric aluminum-wire arrays generate high-quality Z pinches at large array radii

International Nuclear Information System (INIS)

Sanford, T.W.; Mock, R.C.; Spielman, R.B.; Peterson, D.L.; Mosher, D.; Roderick, N.F.

1998-01-01

A Saturn-accelerator study of annular, aluminum-wire array, Z-pinch implosions, in the calculated high-wire-number plasma-shell regime [Phys. Rev. Lett. 77, 5063 (1996)], shows that the radiated x-ray pulse width increases from about 4 nsec to about 7 nsec, when the radius of the array is increased from 8.75 to 20 mm at a fixed array mass of 0.6 mg. Eulerian radiation- magnetohydrodynamic code (E-RMHC) simulations in the r-z plane suggest that this pulse-width increase with radius is due to the faster growth of the shell thickness (that arises from a two-stage development in the magnetic Rayleigh - Taylor instability) relative to the increase in the shell implosion velocity. Over the array radii explored, the measured peak total x-ray power of ∼40 TW and energy of ∼325 kJ show little change outside of a ±15% shot-to-shot fluctuation and are consistent with the E-RMHC simulations. Similarly, the measured peak K-shell (lines plus continuum) power of ∼8 TW and energy of ∼70 kJ show little change with radius. The minimal change in K-shell yield is in agreement with simple K-shell radiation scaling models that assume a fixed radial compression for all initial array radii. These results suggest that the improved uniformity provided by the large number of wires in the initial array reduces the disruptive effects of the Rayleigh - Taylor instability observed in small-wire-number imploding loads. copyright 1998 American Institute of Physics

Symmetric aluminum-wire arrays generate high-quality Z pinches at large array radii

Science.gov (United States)

Sanford, T. W. L.; Mock, R. C.; Spielman, R. B.; Peterson, D. L.; Mosher, D.; Roderick, N. F.

1998-10-01

A Saturn-accelerator study of annular, aluminum-wire array, Z-pinch implosions, in the calculated high-wire-number plasma-shell regime [Phys. Rev. Lett. 77, 5063 (1996)], shows that the radiated x-ray pulse width increases from about 4 nsec to about 7 nsec, when the radius of the array is increased from 8.75 to 20 mm at a fixed array mass of 0.6 mg. Eulerian radiation- magnetohydrodynamic code (E-RMHC) simulations in the r-z plane suggest that this pulse-width increase with radius is due to the faster growth of the shell thickness (that arises from a two-stage development in the magnetic Rayleigh-Taylor instability) relative to the increase in the shell implosion velocity. Over the array radii explored, the measured peak total x-ray power of ˜40 TW and energy of ˜325 kJ show little change outside of a ±15% shot-to-shot fluctuation and are consistent with the E-RMHC simulations. Similarly, the measured peak K-shell (lines plus continuum) power of ˜8 TW and energy of ˜70 kJ show little change with radius. The minimal change in K-shell yield is in agreement with simple K-shell radiation scaling models that assume a fixed radial compression for all initial array radii. These results suggest that the improved uniformity provided by the large number of wires in the initial array reduces the disruptive effects of the Rayleigh-Taylor instability observed in small-wire-number imploding loads.

Reaction pathways of biomass-derived oxygenates on noble metal surfaces

Science.gov (United States)

McManus, Jesse R.

As the global demand for energy continues to rise, the environmental concerns associated with increased fossil fuel consumption have motivated the use of biomass as an alternative, carbon-renewable energy feedstock. Controlling reactive chemistry of the sugars that comprise biomass through the use of catalysis becomes essential in effectively producing green fuels and value-added chemicals. Recent work on biomass conversion catalysts have demonstrated the efficacy of noble metal catalyst systems for the reforming of biomass to hydrogen fuel, and the hydrodeoxygenation of biomass-derived compounds to value-added chemicals. In particular, Pt and Pd surfaces have shown considerable promise as reforming catalysts in preliminary aqueous phase reforming studies. It becomes important to understand the mechanisms by which these molecules react on the catalyst surfaces in order to determine structure-activity relationships and bond scission energetics as to provide a framework for engineering more active and selective catalysts. Fundamental surface science techniques provide the tools to do this; however, work in this field has been so far limited to simple model molecules like ethanol and ethylene glycol. Herein, temperature programmed desorption and high resolution electron energy loss spectroscopy are utilized in an ultra-high vacuum surface science study of the biomass-derived sugar glucose on Pt and Pd single crystal catalysts. Overall, it was determined that the aldehyde function of a ring-open glucose molecule plays an integral part in the initial bonding and reforming reaction pathway, pointing to the use of aldoses glycolaldehyde and glyceraldehyde as the most appropriate model compounds for future studies. Furthermore, the addition of adatom Zn to a Pt(111) surface was found to significantly decrease the C-H and C-C bond scission activity in aldehyde containing compounds, resulting in a preferred deoxygenation pathway in opposition to the decarbonylation pathway

Rectangular waveguide-to-coplanar waveguide transitions at U-band using e-plane probe and wire bonding

DEFF Research Database (Denmark)

Dong, Yunfeng; Johansen, Tom Keinicke; Zhurbenko, Vitaliy

2016-01-01

This paper presents rectangular waveguide-to-coplanar waveguide (CPW) transitions at U-band (40–60 GHz) using E-plane probe and wire bonding. The designs of CPWs based on quartz substrate with and without aluminum cover are explained. The single and double layer rectangular waveguide-to-CPW trans......This paper presents rectangular waveguide-to-coplanar waveguide (CPW) transitions at U-band (40–60 GHz) using E-plane probe and wire bonding. The designs of CPWs based on quartz substrate with and without aluminum cover are explained. The single and double layer rectangular waveguide......-to-CPW transitions using E-plane probe and wire bonding are designed. The proposed rectangular waveguide-to-CPW transition using wire bonding can provide 10 GHz bandwidth at U-band and does not require extra CPWs or connections between CPWs and chips. A single layer rectangular waveguide-to-CPW transition using E......-plane probe with aluminum package has been fabricated and measured to validate the proposed transitions. To the authors' best knowledge, this is the first time that a wire bonding is used as a probe for rectangular waveguide-to-CPW transition at U-band....

5-Arylidene derivatives of Meldrum's acid: Synthesis, structural characterization using single crystal and powder crystal X-ray diffraction, and electronic properties

Science.gov (United States)

Dey, Tanusri; Ghosh, Soumen; Ghosh, Somnath; Mukherjee, Alok Kumar

2015-07-01

Four 5-arylidene derivatives of Meldrum's acid, 5-(4-chlorobenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (2), 5-(3-hydroxybenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (3), 5-(3,4-dimethoxybenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (4) and 5-(2,4-dimethoxy benzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (5) have been synthesized and their crystal structures have been determined using single crystal X-ray diffractometry for 2, 4 and 5 and X-ray powder diffraction for 3. The nature of intermolecular interactions in 2-5 has been analyzed through Hirshfeld surfaces and 2D fingerprint plots. The DFT optimized molecular geometries in 2-5 agree closely with those obtained from the crystallographic studies. The crystal packing in 2-5 exhibits an interplay of Osbnd H⋯O, Csbnd H⋯O, Csbnd H⋯Cl and Csbnd H⋯π (arene) hydrogen bonds and π⋯π interactions, which assemble molecules into three-dimensional architecture in 2, 3 and 5 and two-dimensional framework in 4. The Hirshfeld surface analyses of 2-5, Meldrum's acid (1) and a few related 5-arylidene derivatives of Meldrum's acid retrieved from the Cambridge Structural Database (CSD) indicate that about 85% of the Hirshfeld surface area (72% in 2 where H⋯Cl contribution is about 13%) in this class of compounds are due to H⋯H, O⋯H and C⋯H contacts. The HOMO-LUMO energy gap (>2.2 eV) in 2-5 indicates a significant degree of internal charge transfer within the molecule.

Application of the method of maximum likelihood to the determination of cepheid radii

International Nuclear Information System (INIS)

Balona, L.A.

1977-01-01

A method is described whereby the radius of any pulsating star can be obtained by applying the Principle of Maximum Likelihood. The relative merits of this method and of the usual Baade-Wesselink method are discussed in an Appendix. The new method is applied to 54 well-observed cepheids which include a number of spectroscopic binaries and two W Vir stars. An empirical period-radius relation is constructed and discussed in terms of two recent period-luminosity-colour calibrations. It is shown that the new method gives radii with an error of no more than 10 per cent. (author)

Covalent bond orders and atomic valences from correlated wavefunctions

Science.gov (United States)

Ángyán, János G.; Rosta, Edina; Surján, Péter R.

1999-01-01

A comparison is made between two alternative definitions for covalent bond orders: one derived from the exchange part of the two-particle density matrix and the other expressed as the correlation of fluctuations (covariance) of the number of electrons between the atomic centers. Although these definitions lead to identical formulae for mono-determinantal SCF wavefunctions, they predict different bond orders for correlated wavefunctions. It is shown that, in this case, the fluctuation-based definition leads to slightly lower values of the bond order than does the exchange-based definition, provided one uses an appropriate space-partitioning technique like that of Bader's topological theory of atoms in a molecule; however, use of Mulliken partitioning in this context leads to unphysical behaviour. The example of H 2 is discussed in detail.

Amide proton temperature coefficients as hydrogen bond indicators in proteins

International Nuclear Information System (INIS)

Cierpicki, Tomasz; Otlewski, Jacek

2001-01-01

Correlations between amide proton temperature coefficients (Δσ HN /ΔT) and hydrogen bonds were investigated for a data set of 793 amides derived from 14 proteins. For amide protons showing temperature gradients more positive than -4.6 ppb/K there is a hydrogen bond predictivity value exceeding 85%. It increases to over 93% for amides within the range between -4 and -1 ppb/K. Detailed analysis shows an inverse proportionality between amide proton temperature coefficients and hydrogen bond lengths. Furthermore, for hydrogen bonds of similar bond lengths, values of temperature gradients in α-helices are on average 1 ppb/K more negative than in β-sheets. In consequence, a number of amide protons in α-helices involved in hydrogen bonds shorter than 2 A show Δσ HN /ΔT 10 helices and 98% in β-turns have temperature coefficients more positive than -4.6ppb/K. Ring current effect also significantly influences temperature coefficients of amide protons. In seven out of eight cases non-hydrogen bonded amides strongly deshielded by neighboring aromatic rings show temperature coefficients more positive than -2 ppb/K. In general, amide proton temperature gradients do not change with pH unless they correspond to conformational changes. Three examples of pH dependent equilibrium showing hydrogen bond formation at higher pH were found. In conclusion, amide proton temperature coefficients offer an attractive and simple way to confirm existence of hydrogen bonds in NMR determined structures

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.

Hydrogen-bond acidic functionalized carbon nanotubes (CNTs) with covalently-bound hexafluoroisopropanol groups

Energy Technology Data Exchange (ETDEWEB)

Fifield, Leonard S.; Grate, Jay W.

2010-06-01

Fluorinated hydrogen-bond acidic groups are directly attached to the backbone of single walled carbon nanotubes (SWCNTs) without the introduction of intermediate electron donating surface groups. Hexafluoroalcohol functional groups are exceptionally strong hydrogen bond acids, and are added to the nanotube surface using the aryl diazonium approach to create hydrogen-bond acidic carbon nanotube (CNT) surfaces. These groups can promote strong hydrogen-bonding interactions with matrix materials in composites or with molecular species to be concentrated and sensed. In the latter case, this newly developed material is expected to find useful application in chemical sensors and in CNT-based preconcentrator devices for the detection of pesticides, chemical warfare agents and explosives.

Single Plant Derived Nanotechnology for Synergistic Antibacterial Therapies.

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Jhansi R Kalluri

Full Text Available Multiple new approaches to tackle multidrug resistant infections are urgently needed and under evaluation. One nanotechnology-based approach to delivering new relevant therapeutics involves silicon accumulator plants serving as a viable silicon source in green routes for the fabrication of the nanoscale drug delivery carrier porous silicon (pSi. If the selected plant leaf components contain medicinally-active species as well, then a single substance can provide not only the nanoscale high surface area drug delivery carrier, but the drug itself. With this idea in mind, porous silicon was fabricated from joints of the silicon accumulator plant Bambuseae (Tabasheer and loaded with an antibacterial extract originating from leaves of the same type of plant (Bambuseae arundinacea. Preparation of porous silicon from Tabasheer includes extraction of biogenic silica from the ground plant by calcination, followed by reduction with magnesium in the presence of sodium chloride, thereby acting as a thermal moderator that helps to retain the mesoporous structure of the feedstock. The purified product was characterized by a combination of scanning electron microscopy (SEM, energy dispersive X-ray analysis (EDX, X-ray diffraction (XRD, Raman spectroscopy, transmission electron microscopy (TEM, and low temperature nitrogen gas adsorption measurements. Antimicrobial activity and minimum inhibitory concentration of a leaf extract of Bambuseae arundinacea was tested against the bacteria Escherichia Coli (E. Coli and Staphylococcus aureus (S. Aureus, along with the fungus Candida albicans (C. Albicans. A S. aureus active ethanolic leaf extract was loaded into the above Tabasheer-derived porous silicon. Initial studies indicate sustained in vitro antibacterial activity of the extract-loaded plant derived pSi (25 wt %, TGA, as measured by disk diffusion inhibitory zone assays. Subsequent chromatographic separation of this extract revealed that the active antimicrobial

Chirality Transfer and Modulation in LB Films Derived From the Diacetylene/Melamine Hydrogen-Bonded Complex.

Science.gov (United States)

Zhu, Yu; Xu, Yangyang; Zou, Gang; Zhang, Qijin

2015-08-01

Introduction of hydrogen-bonding interaction into π-conjugated systems is a promising strategy, since the highly selective and directional hydrogen-bonding can increase the binding strength, provide enhanced stability to the assemblies, and position the π-conjugated molecules in a desired arrangement. The helical packing of the rigid melamine cores seems to play a dominating role in the subsequent formation of the peripheral helical PDA backbone. The polymerized Langmuir-Blodgett (LB) films exhibited reversible colorimetric and chiroptical changes during repeated heating-cooling cycles, which should be ascribed to the strong hydrogen-bonding interaction between the carboxylic acid and the melamine core. Further, the closely helical packing of the melamine cores could be destroyed upon exposure to HCl or NH(3) gas, whereas the peripheral helical polyaniline and polydiacetylene (PDA) backbone exhibited excellent stability. Although similar absorption changes could be observed for the films upon exposure to HCl or NH(3) gas, their distinct circular dichroism (CD) responses enabled us to distinguish the above two stimuli. © 2015 Wiley Periodicals, Inc.

Oxo-group-14-element bond formation in binuclear uranium(V) pacman complexes

International Nuclear Information System (INIS)

Jones, Guy M.; Arnold, Polly L.; Love, Jason B.

2013-01-01

Simple and versatile routes to the functionalization of uranyl-derived U"V-oxo groups are presented. The oxo-lithiated, binuclear uranium(V)-oxo complexes [{(py)_3LiOUO}_2(L)] and [{(py)_3LiOUO}(OUOSiMe_3)(L)] were prepared by the direct combination of the uranyl(VI) silylamide ''ate'' complex [Li(py)_2][(OUO)(N'')_3](N''=N(SiMe_3)_2) with the polypyrrolic macrocycle H_4L or the mononuclear uranyl (VI) Pacman complex [UO_2(py)(H_2L)], respectively. These oxo-metalated complexes display distinct U-O single and multiple bonding patterns and an axial/equatorial arrangement of oxo ligands. Their ready availability allows the direct functionalization of the uranyl oxo group leading to the binuclear uranium(V) oxo-stannylated complexes [{(R_3Sn)OUO}_2(L)] (R=nBu, Ph), which represent rare examples of mixed uranium/tin complexes. Also, uranium-oxo-group exchange occurred in reactions with [TiCl(OiPr)_3] to form U-O-C bonds [{(py)_3LiOUO}(OUOiPr)(L)] and [(iPrOUO)_2(L)]. Overall, these represent the first family of uranium(V) complexes that are oxo-functionalised by Group 14 elements. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Self-consistent theory of finite Fermi systems and radii of nuclei

International Nuclear Information System (INIS)

Saperstein, E. E.; Tolokonnikov, S. V.

2011-01-01

Present-day self-consistent approaches in nuclear theory were analyzed from the point of view of describing distributions of nuclear densities. The generalized method of the energy density functional due to Fayans and his coauthors (this is the most successful version of the self-consistent theory of finite Fermi systems) was the first among the approaches under comparison. The second was the most successful version of the Skyrme-Hartree-Fock method with the HFB-17 functional due to Goriely and his coauthors. Charge radii of spherical nuclei were analyzed in detail. Several isotopic chains of deformed nuclei were also considered. Charge-density distributions ρ ch (r) were calculated for several spherical nuclei. They were compared with model-independent data extracted from an analysis of elastic electron scattering on nuclei.

Parental Bonding

Directory of Open Access Journals (Sweden)

T. Paul de Cock

2014-08-01

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

Ultrafast Hydrogen-Bonding Dynamics in Amyloid Fibrils.

Science.gov (United States)

Pazos, Ileana M; Ma, Jianqiang; Mukherjee, Debopreeti; Gai, Feng

2018-06-08

While there are many studies on the subject of hydrogen bonding dynamics in biological systems, few, if any, have investigated this fundamental process in amyloid fibrils. Herein, we seek to add insight into this topic by assessing the dynamics of a hydrogen bond buried in the dry interface of amyloid fibrils. To prepare a suitable model peptide system for this purpose, we introduce two mutations into the amyloid-forming Aβ(16-22) peptide. The first one is a lysine analog at position 19, which is used to help form structurally homogeneous fibrils, and the second one is an aspartic acid derivative (DM) at position 17, which is intended (1) to be used as a site-specific infrared probe and (2) to serve as a hydrogen-bond acceptor to lysine so that an inter-β-sheet hydrogen bond can be formed in the fibrils. Using both infrared spectroscopy and atomic force microscopy, we show that (1) this mutant peptide indeed forms well defined fibrils, (2) when bulk solvent is removed, there is no detectable water present in the fibrils, (3) infrared results obtained with the DM probe are consistent with a protofibril structure that is composed of two antiparallel β-sheets stacked in a parallel fashion, leading to formation of the expected hydrogen bond. Using two-dimensional infrared spectroscopy, we further show that the dynamics of this hydrogen bond occur on a timescale of ~2.3 ps, which is attributed to the rapid rotation of the -NH3+ group of lysine around its Cε-Nζ bond. Taken together, these results suggest that (1) DM is a useful infrared marker in facilitating structure determination of amyloid fibrils and (2) even in the tightly packed core of amyloid fibrils certain amino acid sidechains can undergo ultrafast motions, hence contributing to the thermodynamic stability of the system.

Theoretical study of GC+/GC base pair derivatives

International Nuclear Information System (INIS)

Meng Fancui; Wang Huanjie; Xu Weiren; Liu Chengbu

2005-01-01

The geometries of R (R=CH 3 , CH 3 O, F, NO 2 ) substituted GC base pair derivatives and their cations have been optimized at B3LYP/6-31G* level and the substituent effects on the neutral and cationic geometric structures and energies have been discussed. The inner reorganization energies of various base pair derivatives and the native GC base pair have been calculated to discuss the substituent effects on the reorganization energy. NBO (natural bond orbital) analysis has been carried out on both the neutral and the cationic systems to investigate the differences of the charge distributions and the electronic structures. The outcomes indicate that 8-CH 3 O-G:C has the greatest reorganization energy and 8-NO 2 -G:C has the least, while the other substituted base pairs have a reorganization energy close to that of G:C. The one charge is mostly localized on guanine part after ionization and as high as 0.95e. The bond distances of N1-N3'andN2-O2' in the cationic base pair derivatives shortened and that of O6-N4' elongated as compared with the corresponding bond distances of the neutral GC base pair derivatives

Interest rates and coupon bonds in quantum finance

CERN Document Server

Baaquie, Belal E

2009-01-01

The economic crisis of 2008 has shown that the capital markets need new theoretical and mathematical concepts to describe and price financial instruments. Focusing almost exclusively on interest rates and coupon bonds, this book does not employ stochastic calculus - the bedrock of the present day mathematical finance - for any of the derivations. Instead, it analyzes interest rates and coupon bonds using quantum finance. The Heath-Jarrow-Morton and the Libor Market Model are generalized by realizing the forward and Libor interest rates as an imperfectly correlated quantum field. Theoretical models have been calibrated and tested using bond and interest rates market data. Building on the principles formulated in the author's previous book (Quantum Finance, Cambridge University Press, 2004) this ground-breaking book brings together a diverse collection of theoretical and mathematical interest rate models. It will interest physicists and mathematicians researching in finance, and professionals working in the fin...

Evaluation of single amino acid chelate derivatives and regioselective radiolabelling of a cyclic peptide for the urokinase plasminogen activator receptor

Energy Technology Data Exchange (ETDEWEB)

Armstrong, Andrea F.; Lemon, Jennifer A. [McMaster Institute for Applied Radiation Sciences, McMaster University, ON, L8S 4M1 (Canada); Czorny, Shannon K. [McMaster Institute for Applied Radiation Sciences, McMaster University, ON, L8S 4M1 (Canada); Juravinski Cancer Centre, Hamilton, ON, L8V 5C2 (Canada); Singh, Gurmit [Juravinski Cancer Centre, Hamilton, ON, L8V 5C2 (Canada); Valliant, John F. [Department of Chemistry, McMaster University, Hamilton, ON, L8S 4M1 (Canada); Department of Medical Physics and Applied Radiation Sciences, McMaster University, Hamilton, ON, L8S 4M1 (Canada)], E-mail: valliant@mcmaster.ca

2009-11-15

Introduction: The aim of this work was to investigate the relative radiolabelling kinetics and affinity of a series of ligands for the [{sup 99m}Tc(CO){sub 3}]{sup +} core, both in the absence and in the presence of competing donors. This information was used to select a suitable ligand for radiolabelling complex peptide-based targeting vectors in high yield under mild conditions. Methods: A series of {alpha}-N-Fmoc-protected lysine derivatives bearing two heterocyclic donor groups at the {epsilon}-amine (, 2-pyridyl; , quinolyl; , 6-methoxy-2-pyridyl; 1d, 2-thiazolyl; 1e, N-methylimidazolyl; , 3-pyridyl) were synthesized and labelled with {sup 99m}Tc. A resin-capture purification strategy for the separation of residual ligand from the radiolabelled product was also developed. The binding affinities of targeted peptides 4, 5a and 5b for uPAR were determined using flow cytometry. Results: Variable temperature radiolabelling reactions using - and [{sup 99m}Tc(CO){sub 3}]{sup +} revealed optimal kinetics and good selectivity for compounds and 1d; in the case of , 1d, and 1e, the labelling can be conducted at ambient temperature. The utility of this class of ligands was further demonstrated by the radiolabelling of a cyclic peptide that is known to target the serine protease receptor uPAR; essentially quantitative incorporation of {sup 99m}Tc occurred exclusively at the SAAC site, despite the presence of a His residue, and without disruption of the disulfide bond. Conclusion: A series of single amino acid chelate (SAAC) ligands have been evaluated for their ability to incorporate {sup 99m}Tc into peptides. The lead agent to emerge from this work is the thiazole SAAC derivative 1d which has demonstrated the ability to regioselectively label the widest range of peptides.

On radii of neutron distributions in nuclei

International Nuclear Information System (INIS)

Varma, G.K.; Zamick, L.

1978-01-01

The analyses of the differences between rms radii (Δ=rsub(n) - rsub(p) of neutron and proton distributions are considered in a wide variety of nuclei. It is noted that apart from its own intrinsic interest, the quantity Δ is of importance for isotope shifts, core polarization contributions to the Coulomb energy difference of mirror pairs (Nolen-Schiffer anomaly) and the renormalization of the effective interaction. For example, if Δ were very small in 48 Ca then the Nolen-Schiffer anomaly could be explained by a core polarization mechanism. The various methods of determining Δ are considered critically and it is concluded that at present probably the most reliable method is high energy (approximately 1 GeV) proton-nucleon scattering. The different theoretical analyses based upon, e.g. the multiple diffraction theory (where Glauber amplitude is the leading term) or the optical potential (KMT) formalisms appear to be converging to essentially the same answer when analyzing the same data. High energy α-particles and medium energy pions can also become useful sources of information if higher order optical potentials are treated with care. It is found that Δ is rather large in 48 Ca, i.e. there is a neutron skin, so that the Nolen-Schiffer anomaly cannot be explained by a core polarization mechanism. The results of high energy proton-nucleus scattering are in excellent agreement with current density dependent Hartree-Fock calculation. (Auth.)

The triel bond: a potential force for tuning anion-π interactions

Science.gov (United States)

Esrafili, Mehdi D.; Mousavian, Parisasadat

2018-02-01

Using ab-initio calculations, the mutual influence between anion-π and B···N or B···C triel bond interactions is investigated in some model complexes. The properties of these complexes are studied by molecular electrostatic potential, noncovalent interaction index, quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. According to the results, the formation of B···N or B···C triel bond interactions in the multi-component systems makes a significant shortening of anion-π distance. Such remarkable variation in the anion-π distances has not been reported previously. The strengthening of the anion-π bonding in the multi-component systems depend significantly on the nature of the anion, and it becomes larger in the order Br- > Cl- > F-. The parameters derived from the QTAIM and NBO methodologies are used to study the mechanism of the cooperativity between the anion-π and triel bond interactions in the multi-component complexes.

Evaluating resin-enamel bonds by microshear and microtensile bond strength tests: effects of composite resin

Science.gov (United States)

de ANDRADE, Andrea Mello; MOURA, Sandra Kiss; REIS, Alessandra; LOGUERCIO, Alessandro Dourado; GARCIA, Eugenio Jose; GRANDE, Rosa Helena Miranda

2010-01-01

Objectives The aims of this study were to evaluate the effect of resin composite (Filtek Z250 and Filtek Flow Z350) and adhesive system [(Solobond Plus, Futurabond NR (VOCO) and Adper Single Bond (3M ESPE)] on the microtensile (µTBS) and microshear bond strength (µSBS) tests on enamel, and to correlate the bond strength means between them. Material and methods Thirty-six extracted human molars were sectioned to obtain two tooth halves: one for µTBS and the other one for µSBS. Adhesive systems and resin composites were applied to the enamel ground surfaces and light-cured. After storage (37ºC/24 h) specimens were stressed (0.5 mm/ min). Fracture modes were analyzed under scanning electron microscopy. The data were analyzed using two-way ANOVA and Tukey's test (α=0.05). Results The correlation between tests was estimated with Pearson's product-moment correlation statistics (α =0.05). For both tests only the main factor resin composite was statistically significant (padhesives. Both microbond tests seem to be positive and linearly correlated and can therefore lead to similar conclusions. PMID:21308290

Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study

Czech Academy of Sciences Publication Activity Database

Deepa, Palanisamy; Pandiyan, B. V.; Kolandaivel, P.; Hobza, Pavel

2014-01-01

Roč. 16, č. 5 (2014), s. 2038-2047 ISSN 1463-9076 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058 Institutional support: RVO:61388963 Keywords : hydrogen-bonds * noncovalent interactions * sigma-hole Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.493, year: 2014

Effect of various bleaching treatments on shear bond strength of different universal adhesives and application modes

Science.gov (United States)

2018-01-01

Objectives The aim of this in vitro study was to evaluate the bond strength of 2 universal adhesives used in different application modes to bleached enamel. Materials and Methods Extracted 160 sound human incisors were used for the study. Teeth were divided into 4 treatment groups: No treatment, 35% hydrogen peroxide, 16% carbamid peroxide, 7.5% carbamid peroxide. After bleaching treatments, groups were divided into subgroups according to the adhesive systems used and application modes (n = 10): 1) Single Bond Universal, etch and rinse mode; 2) Single Bond Universal, self-etch mode; 3) Gluma Universal, etch and rinse mode; 4) Gluma Universal, self-etch mode. After adhesive procedures nanohybrid composite resin cylinders were bonded to the enamel surfaces. All specimens were subjected to shear bond strength (SBS) test after thermocycling. Data were analyzed using a 3-way analysis of variance (ANOVA) and Tukey post hoc test. Results No significant difference were found among bleaching groups (35% hydrogen peroxide, 16% carbamid peroxide, 7.5% carbamid peroxide, and no treatment groups) in the mean SBS values. There was also no difference in SBS values between Single Bond Universal and Gluma Universal at same application modes, whereas self-etch mode showed significantly lower SBS values than etch and rinse mode (p adhesives was enhanced with the etch and rinse mode application to bleached enamel and non-bleached enamel. PMID:29765900

Synthesis and spectroscopic exploration of carboxylic acid derivatives of 6-hydroxy-1-keto-1,2,3,4-tetrahydrocarbazole: Hydrogen bond sensitive fluorescent probes

International Nuclear Information System (INIS)

Krishna Mitra, Amrit; Ghosh, Sujay; Chakraborty, Suchandra; Basu, Samita; Saha, Chandan

2013-01-01

Two new fluorescent carboxylic acid derivatives having 6-hydroxy-1-keto-1,2,3,4-tetrahydrocarbazole moiety, 2-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yloxy)acetic acid [OTHCA] and 2-(7-methoxy-1-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yloxy)acetic acid [MOTHCA] were synthesized by Japp–Klingemann reaction followed by Fischer indole cyclization. Extensive spectroscopic investigation has been carried out on the compounds in sixteen different aprotic and protic solvents as well as in binary solvent mixtures using absorption, steady-state and time-resolved fluorescence techniques. Fluorescence maxima of the compounds have shifted consistently to longer wavelength in mediums of higher polarity and hydrogen bonding ability. Dipole moment change of the molecules upon photoexcitation has been calculated using Lippert–Mataga theory of solvatochromic shifts. Kamlet–Taft solvatochromic comparison method has been used to determine the dependence of spectral shifts upon empirical solvent parameters. Formation of intermolecular hydrogen bonding of both OTHCA and MOTHCA with protic solvents has been proved by comparing their spectral responses in toluene–acetonitrile and toluene–methanol solvent mixtures. -- Highlights: • The compounds have similar electronic distribution in ground and excited state. • Emission maxima shift towards red with increase in the E T (30) value of the solvents. • Dipole moment change in the excited state is different in protic and aprotic solvents. • OTHCA and MOTHCA form intermolecular hydrogen bond with protic solvents. • Fluorescence lifetime decays are bi-exponential in long chain alcoholic solvents

Effect of saliva decontamination procedures on shear bond strength of a one-step adhesive system.

Science.gov (United States)

Ülker, E; Bilgin, S; Kahvecioğlu, F; Erkan, A I

2017-09-01

To evaluate the effect of different saliva decontamination procedures on the shear bond strength of a one-step universal adhesive system (Single Bond™ Universal Adhesive, 3M ESPE, St. Paul, MN, USA). The occlusal surfaces of 75 human third molars were ground to expose dentin. The teeth were divided into the following groups: Group 1 (control group): Single Bond™ Universal Adhesive was applied to the prepared tooth according to the manufacturer's recommendations and light cured; no contamination procedure was performed. Group 2: Bonding, light curing, saliva contamination, and dry. Group 3: Bonding, light curing, saliva contamination, rinse, and dry. Group 4: After the procedure performed in Group 2, reapplication of bonding. Group 5: After the procedure performed in Group 3, reapplication of bonding. Then, composite resins were applied with cylindrical-shaped plastic matrixes and light cured. For shear bond testing, a notch-shaped force transducer apparatus was applied to each specimen at the interface between the tooth and composite until failure occurred. The data were statistically analyzed using one-way ANOVA. One-way ANOVA revealed significant differences in shear bond strength between the control group and experimental Groups 2 and 4 (P 0.05). The present in vitro study showed that water rinsing is necessary if cured adhesive resin is contaminated with saliva to ensure adequate bond strength.

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

Science.gov (United States)

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

2018-01-01

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

Stability of a metabolizable ester bond in radioimmunoconjugates

International Nuclear Information System (INIS)

Arano, Yasushi; Wakisaka, Kouji; Mukai, Takahiro; Uezono, Takashi; Motonari, Hiroshi; Akizawa, Hiromichi; Kairiyama, Claudia; Ohmomo, Yoshiro; Tanaka, Chiaki; Ishiyama, Munetaka; Sakahara, Harumi; Konishi, Junji; Yokoyama, Akira

1996-01-01

Ester bonds have been used as metabolizable linkages to reduce radioactivity levels in non-target tissues following the administration of antibodies labeled with metallic radionuclides. In this radiochemical design of antibodies, while the ester bonds should be cleaved rapidly in non-target tissues, high stability of the ester bonds in plasma is also required to preserve target radioactivity levels. To assess the structural requirements to stabilize the ester bond, a new benzyl-EDTA-derived bifunctional chelating agent with an ester bond, (1-[4-[4-(2-maleimidoethoxy)succinamido]benzyl]ethylenediamine-N,N,N',N'- tetraacetic acid; MESS-Bz-EDTA), was developed. MESS-Bz-EDTA was coupled with a thiolated monoclonal antibody (OST7, IgG 1 ) prepared by reducing its disulfide bonds to introduce the ester bond close and proximal to the antibody molecule. For comparison, 1-[4-(5-maleimidopentyl)aminobenzyl]ethylenediamine-N,N,N',N'-tetraacetic acid (EMCS-Bz-EDTA) and meleimidoethyl 3-[ 131 I]iodohippurate (MIH) was coupled to OST7 under the same conjunction chemistry. When incubated in 50% murine plasma or a buffered-solution of neutral pH, OST7-MESS-Bz-EDTA- 111 In rapidly released the radioactivity, and more than 95% of the initial radioactivity was liberated after a 24 h incubation in both solutions, due to a cleavage of the ester bond. On the other hand, only about 20% of the radioactivity was released from OST7-MIH- 131 I in both solutions during the same incubation period. In mice biodistribution studies, while a slightly faster radioactivity clearance from the blood with less radioactivity levels in the liver and kidneys was observed with OST7-MIH- 131 I than with OST7-EMCS-Bz-EDTA- 111 In, OST7-MESS-Bz-EDTA- 111 In indicated radioactivity clearance from the blood much faster than and almost comparable to that of OST7-MIH- 131 I and succinamidobenzyl-EDTA- 111 In, respectively. These findings as well as previous findings on radiolabeled antibodies with ester bonds

The origin of enantioselectivity in the l-threonine-derived phosphine-sulfonamide catalyzed aza-Morita-Baylis-Hillman reaction: Effects of the intramolecular hydrogen bonding

KAUST Repository

Lee, Richmond

2013-01-01

l-Threonine-derived phosphine-sulfonamide 4 was identified as the most efficient catalyst to promote enantioselective aza-Morita-Baylis-Hillman (MBH) reactions, affording the desired aza-MBH adducts with excellent enantioselectivities. Density functional theory (DFT) studies were carried out to elucidate the origin of the observed enantioselectivity. The importance of the intramolecular N-H⋯O hydrogen-bonding interaction between the sulfonamide and enolate groups was identified to be crucial in inducing a high degree of stereochemical control in both the enolate addition to imine and the subsequent proton transfer step, affording aza-MBH reactions with excellent enantioselectivity. © 2013 The Royal Society of Chemistry.

Mechanics of single-walled carbon nanotubes inside open single-walled carbon nanocones

International Nuclear Information System (INIS)

Ansari, R.; Hosseinzadeh, M.

2013-01-01

This study investigates the mechanical characteristics of single-walled carbon nanotubes (CNTs) inside open single-walled carbon nanocones (CNCs). New semi-analytical expressions are presented to evaluate van der Waals (vdW) interactions between CNTs and open CNCs. Continuum approximation, along with the the Lennard-Jones (LJ) potential function, is used in this study. The effects of geometrical parameters on alterations in vdW potential energy and the interaction force are extensively examined for the concentric CNT-open CNC configuration. The CNT is assumed to enter the nanocone either through the small end or the wide end of the cone. The preferred position of the CNT with respect to the nanocone axis is fully investigated for various geometrical parameters. The optimum nanotube radius minimizing the total potential energy of the concentric configuration is determined for different radii of the small end of the cone. The examined configuration generates asymmetric oscillation; thus, the system constitutes a nano-oscillator.

Effects of blood contamination on resin-resin bond strength.

Science.gov (United States)

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

2004-02-01

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

Measurement of nuclear moments and radii by collinear laser spectroscopy

CERN Multimedia

Geithner, W R; Lievens, P; Kotrotsios, G; Silverans, R; Kappertz, S

2002-01-01

%IS304 %title\\\\ \\\\Collinear laser spectroscopy on a fast beam has proven to be a widely applicable and very efficient tool for measurements of changes in mean square nuclear charge radii, nuclear spins, magnetic dipole and electric quadrupole moments. Recent developments of extremely sensitive non-optical detection schemes enabled for some elements the extension of the measurements towards the very short-lived isotopes in the far wings of the ISOLDE production curves. The gain in sensitivity opens up new perspectives, particularly for measurements on lighter nuclei whose ground-state properties can be interpreted by large scale microscopic calculations instead of the more phenomenologic models used for heavier nuclei.\\\\ \\\\ For the sequence of argon isotopes $^{32-40}$Ar and $^{46}$Ar isotope shifts and nuclear moments were measured by optical pumping followed by state selective collisional ionization and detection of the $\\beta$-decay. Similarly, the low-background $\\alpha$-detection was used to extend earlie...

Effect of caries-affected dentin on one-step universal and multi-step etch-and-rinse adhesives’ bond strength

Directory of Open Access Journals (Sweden)

Clecila MÜLLER

2017-10-01

Full Text Available Abstract Objective To evaluate the influence of caries-affected dentin on bond strength of a universal one-step and a multi-step etch-and-rinse adhesive system. Material and method Enamel of 60 third human molars with and without caries was removed to expose dentin. The teeth were randomly assigned to six groups: Single Bond Universal (3M ESPE, St. Paul, MN, USA in etch-and-rinse and in self-etch mode and Prime & Bond NT (Dentsply Co, Konstanz, Germany, all on sound and caries-affected dentin. Smear layer of the 30 sound dentin specimens was standardized by polishing with 600-grit SiC paper under water cooling. Residual infected dentin of the 30 caries-affected specimens was removed with a number 4 CA carbide bur until no caries smooth tissue was detectable by tactile-visual inspection. Cylinders of a light cured composite resin (Filtek Z350 XT, 3M ESPE were built up using starch tubes and microshear test was performed until failure. The data was analyzed by one-way ANOVA and Tukey’s post hoc test. Result Significant differences in microshear bond strength (μSBS were observed for the caries-affected groups, but not for sound dentin. The μSBS of Single Bond Universal were not influenced by the application protocol on sound dentin, however they were lower in the caries-affected group with both application protocols. The μSBS for Prime & Bond NT was not influenced by the dentin conditions. Conclusion Caries-affected dentin decrease in bond strength of Single Bond Universal in comparison to sound dentin. The bond strength of Prime & Bond NT was not altered by substrate conditions.

Noncovalent assembly of a fifteen-component hydrogen-bonded nanostructure

NARCIS (Netherlands)

Jolliffe, K.A.; Timmerman, P.; Reinhoudt, David

1999-01-01

A total of 72 hydrogen bonds are formed in the spontaneous association of calix[4]arene tetramelamine and barbituric acid derivatives to give nanosized assemblies of the type represented in the picture. These consist of 15 components that assemble in a completely diastereoselective sense: of the

Creep effects in diffusion bonding of oxygen-free copper

CERN Document Server

Moilanen, Antti

Diffusion is the transport of atoms or particles through the surrounding material. Various microstructural changes in metals are based on the diffusion phenomena. In solid metals the diffusion is closely related to crystallographic defects. In single-component metals the dominant mechanism of diffusion is the vacancy mechanism. Diffusion bonding is a direct technological application of diffusion. It is an advanced solidstate joining process in which the surfaces of two components are brought to contact with each other and heated under a pressing load in a controlled environment. During the process, the contact surfaces are bonded by atomic diffusion across the interface and as a result, one solid piece is formed. The condition of high temperature and low applied stress combined with relatively long process duration enables the creep effects to take place in bonded metals. Furthermore, creep causes unwanted permanent deformations in the bonded components. Some authors suggest that there could be a threshold fo...

Symmetric aluminum-wire arrays generate high-quality Z pinches at large array radii

Energy Technology Data Exchange (ETDEWEB)

Sanford, T.W.; Mock, R.C.; Spielman, R.B. [Sandia National Laboratories, P.O. Box 5800, Albuquerque, New Mexico 87185 (United States); Peterson, D.L. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545-0010 (United States); Mosher, D. [Naval Research Laboratory, Pulsed Power Physics Branch, Washington, DC 20375 (United States); Roderick, N.F. [University of New Mexico, Albuquerque, New Mexico 87131 (United States)

1998-10-01

A Saturn-accelerator study of annular, aluminum-wire array, Z-pinch implosions, in the calculated high-wire-number plasma-shell regime [Phys. Rev. Lett. {bold 77}, 5063 (1996)], shows that the radiated x-ray pulse width increases from about 4 nsec to about 7 nsec, when the radius of the array is increased from 8.75 to 20 mm at a fixed array mass of 0.6 mg. Eulerian radiation- magnetohydrodynamic code (E-RMHC) simulations in the r-z plane suggest that this pulse-width increase with radius is due to the faster growth of the shell thickness (that arises from a two-stage development in the magnetic Rayleigh{endash}Taylor instability) relative to the increase in the shell implosion velocity. Over the array radii explored, the measured peak total x-ray power of {approximately}40 TW and energy of {approximately}325 kJ show little change outside of a {plus_minus}15{percent} shot-to-shot fluctuation and are consistent with the E-RMHC simulations. Similarly, the measured peak {ital K}-shell (lines plus continuum) power of {approximately}8 TW and energy of {approximately}70 kJ show little change with radius. The minimal change in {ital K}-shell yield is in agreement with simple {ital K}-shell radiation scaling models that assume a fixed radial compression for all initial array radii. These results suggest that the improved uniformity provided by the large number of wires in the initial array reduces the disruptive effects of the Rayleigh{endash}Taylor instability observed in small-wire-number imploding loads. {copyright} {ital 1998 American Institute of Physics.}

Unique Intramolecular Electronic Communications in Mono-ferrocenylpyrimidine Derivatives: Correlation between Redox Properties and Structural Nature

International Nuclear Information System (INIS)

Xiang, Debo; Noel, Jerome; Shao, Huibo; Dupas, Georges; Merbouh, Nabyl; Yu, Hua-Zhong

2015-01-01

Highlights: • Unique intramolecular electronic communications (electron withdrawing and π-bond delocalization effects) exist in the mono-ferrocenylpyrimidine derivatives. • The redox potential shift correlates the pyrimidine ring torsion angle with the extent of electron delocalization. • The correlation between redox properties and structural nature in mono-ferrocenylpyrimidine derivatives is evident. - Abstract: The correlation between redox properties and structural nature in a complete set of mono-ferrocenylpyrimidine derivatives (2-ferrocenylpyrimidine, 2-FcPy; 4-ferrocenylpyrimidine, 4-FcPy; 5-ferrocenylpyrimidine, 5-FcPy) was evaluated by investigating the intramolecular electronic communications. Both conventional electrochemical measurements in organic solvents and thin-film voltammetric studies of these compounds were carried out. It was discovered that their formal potentials are significantly different from each other, and shift negatively in the order of 4-FcPy > 5-FcPy > 2-FcPy. This result suggests that the intramolecular electronic communication is dictated by the delocalization effect of the π-bonding systems in 2-FcPy, and that the electron-withdrawing effect of the nitrogen atoms in the pyrimidine ring plays the key role in 4-FcPy and 5-FcPy. The single crystal X-ray structure analyis and Density Functional Theory (DFT) calculation provided additional evidence (e.g., different torsion angles between the cyclopentadienyl and pyrimidine rings) to support the observed correlation between the redox properties and structural nature

Study in electron microscopy the formation of the hybrid layer using adhesive systems One Coat and Single Bond Universal, at the Facultad de Medicina of the Universidad de Costa Rica

International Nuclear Information System (INIS)

Parra Barillas, Adriana; Montoya, Michael

2013-01-01

The formation of the hybrid layer is observed in dental pieces in vitro, using systems of conventional adhesives (Single Bond 2 of 3M and One Coat of Coltene), with different times of acid etching, through the use of atomic force microscopy (AFM). The images of the hybrid layer obtained from samples prepared with adhesive systems are analyzed by AFM. Samples collected have been of dental pieces (molars and premolars) recently extracted and later placed in water. The pieces used have provided more surface to be observed under the microscope, greater accessibility to the be cut for its study, and to the great pieces have facilitated their placement on the Isomet low speed saw. The differences are evaluated between hybrid layers according the adhesive system used and the mode of application of the images obtained in the atomic force microscope. The adhesive system that has allowed the formation of a hybrid layer more appropriate between the adhesive system One Coat and the adhesive system Single Bond Universal is determined. The time of acid etching as variable of procedure is determined and has interfered with the formation of a hybrid layer more stable. The images evaluated that were provided by the atomic force microscope and compared with the images of electron microscopy of other studies, have determined that the AFM is without providing detailed information, as well as the appropriate images to evaluate the hybrid layer of the adhesive systems Single Bond 2 and One Coat of Coltene, or the different times of acid etching. Therefore, for this type of study, the image of choice must be of an electron microscope [es

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

International Nuclear Information System (INIS)

Sidey, Vasyl

2015-01-01

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

On the efficiency of sovereign bond markets

Science.gov (United States)

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

2012-09-01

The existence of memory in financial time series has been extensively studied for several stock markets around the world by means of different approaches. However, fixed income markets, i.e. those where corporate and sovereign bonds are traded, have been much less studied. We believe that, given the relevance of these markets, not only from the investors', but also from the issuers' point of view (government and firms), it is necessary to fill this gap in the literature. In this paper, we study the sovereign market efficiency of thirty bond indices of both developed and emerging countries, using an innovative statistical tool in the financial literature: the complexity-entropy causality plane. This representation space allows us to establish an efficiency ranking of different markets and distinguish different bond market dynamics. We conclude that the classification derived from the complexity-entropy causality plane is consistent with the qualifications assigned by major rating companies to the sovereign instruments. Additionally, we find a correlation between permutation entropy, economic development and market size that could be of interest for policy makers and investors.

Understanding Bonds - Denmark

DEFF Research Database (Denmark)

Rimmer, Nina Røhr

2016-01-01

Undervisningsmateriale. A bond is a debt security, similar to an ”I Owe You document” (IOU). When you purchase a bond, you are lending money to a government, municipality, corporation, federal agency or other entity known as the issuer. In return for the loan, the issuer promises to pay you...... a specified rate of interest during the life of the bond and to repay the face value of the bond (the principal) when it “matures,” or comes due. Among the types of bonds you can choose from are: Government securities, municipal bonds, corporate bonds, mortgage and asset-backed securities, federal agency...... securities and foreign government bonds....

Chromate adsorption mechanism on nanodiamond-derived onion-like carbon

Energy Technology Data Exchange (ETDEWEB)

Ko, Young-Jin [Center for Electronic Materials, Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul 02792, Republic of Korea (Korea, Republic of); Choi, Keunsu [Computational Science Research Center, Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul 02792, Republic of Korea (Korea, Republic of); Lee, Soonjae [Department of Earth and Environmental Sciences, Korea University, 145, Anam-ro, Seongbuk-gu, Seoul 02841, Republic of Korea (Korea, Republic of); Cho, Jung-Min [Center for Electronic Materials, Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul 02792, Republic of Korea (Korea, Republic of); Department of Materials Science and Engineering, Yonsei University, 262 Seongsanno, Seodaemun-Gu, Seoul 120-749, Republic of Korea (Korea, Republic of); Choi, Heon-Jin [Department of Materials Science and Engineering, Yonsei University, 262 Seongsanno, Seodaemun-Gu, Seoul 120-749, Republic of Korea (Korea, Republic of); Hong, Seok Won [Center for Water Resource Cycle Research, Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul 02792, Republic of Korea (Korea, Republic of); Choi, Jae-Woo, E-mail: plead36@kist.re.kr [Center for Water Resource Cycle Research, Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul 02792, Republic of Korea (Korea, Republic of); Department of Energy and Environmental Engineering, University of Science and Technology (UST), Daejeon 305-350, Republic of Korea (Korea, Republic of); Mizuseki, Hiroshi, E-mail: mizuseki@kist.re.kr [Computational Science Research Center, Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul 02792, Republic of Korea (Korea, Republic of); Lee, Wook-Seong, E-mail: wsleemk@gmail.com [Center for Electronic Materials, Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul 02792, Republic of Korea (Korea, Republic of)

2016-12-15

The onion-like carbon (OLC) was prepared as adsorbent and tested for the removal of chromate ions from aqueous solutions. The OLC was thermally derived from nanodiamond by vacuum annealing at 1000-2000 °C. An investigation was conducted the chromate adsorption mechanism of OLC, by analysing the temperature-dependent evolution of the various oxygen-carbon bonds and the chemisorbed water by X-ray photo electron spectroscopy, as well as by the first principle calculation of the bond energies for relevant bond configurations. The present work demonstrated the importance of the carbon-oxygen bond type and carbon dangling bonds for chromate adsorption, as well as for other anionic heavy metals adsorbed from wastewater and sewage.

Synthesis, structure and physical properties of a new TTF derivative containing a PPD part

International Nuclear Information System (INIS)

Fujiwara, H; Sugishima, Y; Tsujimoto, K

2008-01-01

To develop new photo-conducting multi-functional materials, a new tetrathiafulvalene (TTF) derivative containing a 2,5-diphenyl-1,3,4-oxadiazole (PPD) moiety, in which the PPD part is connected directly to the TTF part with a single bond, was synthesized by the Pd(PPh 3 ) 4 -catalyzed Stille coupling reaction. X-Ray crystal structure analysis of the t-Butyl derivative (1) indicated the high planarity of the molecular skeleton and possible conduction pathways along the side-by-side direction of the TTF parts. Fluorescence from the PPD part of 1 was almost quenched by the intramolecular electron transfer from the electron-donating TTF part to the PPD part even when the PPD was irradiated by the excitation light of 315 nm. The single crystalline sample of the TCNQ complex of 1 (1-TCNQ) was prepared by a mixing method in CH 3 CN. The X-ray crystal structure analysis of 1-TCNQ revealed that there is PPD - TCNQ - TTF -type mixed stacking structure along the stacking direction, resulting in insulating behaviour of this complex.

Effect of double-layer application on dentin bond durability of one-step self-etch adhesives.

Science.gov (United States)

Taschner, M; Kümmerling, M; Lohbauer, U; Breschi, L; Petschelt, A; Frankenberger, R

2014-01-01

The aim of this in vitro study was 1) to analyze the influence of a double-layer application technique of four one-step self-etch adhesive systems on dentin and 2) to determine its effect on the stability of the adhesive interfaces stored under different conditions. Four different one-step self-etch adhesives were selected for the study (iBondSE, Clearfil S(3) Bond, XenoV(+), and Scotchbond Universal). Adhesives were applied according to manufacturers' instructions or with a double-layer application technique (without light curing of the first layer). After bonding, resin-dentin specimens were sectioned for microtensile bond strength testing in accordance with the nontrimming technique and divided into 3 subgroups of storage: a) 24 hours (immediate bond strength, T0), b) six months (T6) in artificial saliva at 37°C, or c) five hours in 10 % NaOCl at room temperature. After storage, specimens were stressed to failure. Fracture mode was assessed under a light microscope. At T0, iBond SE showed a significant increase in microtensile bond strength when the double-application technique was applied. All adhesive systems showed reduced bond strengths after six months of storage in artificial saliva and after storage in 10% NaOCl for five hours; however at T6, iBond SE, Clearfil S(3) Bond, and XenoV(+) showed significantly higher microtensile bond strength results for the double-application technique compared with the single-application technique. Scotchbond Universal showed no difference between single- or double-application, irrespective of the storage conditions. The results of this study show that improvements in bond strength of one-step self-etch adhesives by using the double-application technique are adhesive dependent.

Reconstitution of the complete rupture in musculotendinous junction using skeletal muscle-derived multipotent stem cell sheet-pellets as a "bio-bond".

Science.gov (United States)

Hashimoto, Hiroyuki; Tamaki, Tetsuro; Hirata, Maki; Uchiyama, Yoshiyasu; Sato, Masato; Mochida, Joji

2016-01-01

Background. Significant and/or complete rupture in the musculotendinous junction (MTJ) is a challenging lesion to treat because of the lack of reliable suture methods. Skeletal muscle-derived multipotent stem cell (Sk-MSC) sheet-pellets, which are able to reconstitute peripheral nerve and muscular/vascular tissues with robust connective tissue networks, have been applied as a "bio-bond". Methods. Sk-MSC sheet-pellets, derived from GFP transgenic-mice after 7 days of expansion culture, were detached with EDTA to maintain cell-cell connections. A completely ruptured MTJ model was prepared in the right tibialis anterior (TA) of the recipient mice, and was covered with sheet-pellets. The left side was preserved as a contralateral control. The control group received the same amount of the cell-free medium. The sheet-pellet transplantation (SP) group was further divided into two groups; as the short term (4-8 weeks) and long term (14-18 weeks) recovery group. At each time point after transplantation, tetanic tension output was measured through the electrical stimulation of the sciatic nerve. The behavior of engrafted GFP(+) tissues and cells was analyzed by fluorescence immunohistochemistry. Results. The SP short term recovery group showed average 64% recovery of muscle mass, and 36% recovery of tetanic tension output relative to the contralateral side. Then, the SP long term recovery group showed increased recovery of average muscle mass (77%) and tetanic tension output (49%). However, the control group showed no recovery of continuity between muscle and tendon, and demonstrated increased muscle atrophy, with coalescence to the tibia during 4-8 weeks after operation. Histological evidence also supported the above functional recovery of SP group. Engrafted Sk-MSCs primarily formed the connective tissues and muscle fibers, including nerve-vascular networks, and bridged the ruptured tendon-muscle fiber units, with differentiation into skeletal muscle cells, Schwann cells

Hydrogen bonded C-H···Y (Y = O, S, Hal) molecular complexes: A natural bond orbital analysis

Science.gov (United States)

Isaev, A. N.

2016-03-01

Hydrogen bonded C-H···Y complexes formed by H2O, H2S molecules, hydrogen halides, and halogen-ions with methane, halogen substituted methane as well as with the C2H2 and NCH molecules were studied at the MP2/aug-cc-pVDZ level. The structure of NBOs corresponding to lone pair of acceptor Y, n Y, and vacant anti-σ-bond C-H of proton donor was analyzed and estimates of second order perturbation energy E(2) characterizing donor-acceptor n Y → σ C-H * charge-transfer interaction were obtained. Computational results for complexes of methane and its halogen substituted derivatives show that for each set of analogous structures, the EnY→σ*C-H (2) energy tends to grow with an increase in the s-component percentage in the lone pair NBO of acceptor Y. Calculations for different C···Y distances show that the equilibrium geometries of complexes lie in the region where the E(2) energy is highest and it changes symbatically with the length of the covalent E-H bond when the R(C···Y) distance is varied. The performed analysis allows us to divide the hydrogen bonded complexes into two groups, depending on the pattern of overlapping for NBOs of the hydrogen bridge.

Freeze-out radii extracted from three-pion cumulants in pp, p-Pb and Pb-Pb collisions at the LHC

NARCIS (Netherlands)

Abelev, B.; Adam, J.; Adamová, D.; Aggarwal, M. M.; Agnello, M.; Agostinelli, A.; Agrawal, N.; Ahammed, Z.; Ahmad, N.; Ahmed, I.; Ahn, S. U.; Ahn, S. A.; Aimo, I.; Aiola, S.; Ajaz, M.; Akindinov, A.; Alam, S. N.; Aleksandrov, D.; Alessandro, B.; Alexandre, D.; Alici, A.; Alkin, A.; Alme, J.; Alt, T.; Altinpinar, S.; Altsybeev, I.; Alves Garcia Prado, C.; Andrei, C.; Andronic, A.; Anguelov, V.; Anielski, J.; Antičić, T.; Antinori, F.; Antonioli, P.; Aphecetche, L.; Appelshäuser, H.; Arbor, N.; Arcelli, S.; Armesto, N.; Arnaldi, R.; Aronsson, T.; Arsene, I. C.; Arslandok, M.; Augustinus, A.; Averbeck, R.; Awes, T. C.; Azmi, M. D.; Bach, M.; Badalà, A.; Baek, Y. W.; Bagnasco, S.; Bailhache, R.; Bala, R.; Baldisseri, A.; Baltasar Dos Santos Pedrosa, F.; Baral, R. C.; Barbera, R.; Barile, F.; Barnaföldi, G. G.; Barnby, L. S.; Barret, V.; Bartke, J.; Basile, M.; Bastid, N.; Basu, S.; Bathen, B.; Batigne, G.; Batyunya, B.; Batzing, P. C.; Baumann, C.; Bearden, I. G.; Beck, H.; Bedda, C.; Behera, N. K.; Belikov, I.; Bellini, F.; Bellwied, R.; Belmont-Moreno, E.; Belmont, R.; Belyaev, V.; Bencedi, G.; Beole, S.; Berceanu, I.; Bercuci, A.; Berdnikov, Y.; Berenyi, D.; Berger, M. E.; Bertens, R. A.; Berzano, D.; Betev, L.; Bhasin, A.; Bhat, I. R.; Bhati, A. K.; Bhattacharjee, B.; Bhom, J.; Bianchi, L.; Bianchi, N.; Bianchin, C.; Bielčík, J.; Bielčíková, J.; Bilandzic, A.; Bjelogrlic, S.; Blanco, F.; Blau, D.; Blume, C.; Bock, F.; Bogdanov, A.; Bøggild, H.; Bogolyubsky, M.; Böhmer, F. V.; Boldizsár, L.; Bombara, M.; Book, J.; Borel, H.; Borissov, A.; Bossú, F.; Botje, M.; Botta, E.; Böttger, S.; Braun-Munzinger, P.; Bregant, M.; Breitner, T.; Broker, T. A.; Browning, T. A.; Broz, M.; Bruna, E.; Bruno, G. E.; Budnikov, D.; Buesching, H.; Bufalino, S.; Buncic, P.; Busch, O.; Buthelezi, Z.; Caffarri, D.; Cai, X.; Caines, H.; Calero Diaz, L.; Caliva, A.; Calvo Villar, E.; Camerini, P.; Carena, F.; Carena, W.; Castillo Castellanos, J.; Casula, E. A R; Catanescu, V.; Cavicchioli, C.; Ceballos Sanchez, C.; Cepila, J.; Cerello, P.; Chang, B.; Chapeland, S.; Charvet, J. L.; Chattopadhyay, S.; Chattopadhyay, S.; Chelnokov, V.; Cherney, M.; Cheshkov, C.; Cheynis, B.; Chibante Barroso, V.; Chinellato, D. D.; Chochula, P.; Chojnacki, M.; Choudhury, S.; Christakoglou, P.; Christensen, C. H.; Christiansen, P.; Chujo, T.; Chung, S. U.; Cicalo, C.; Cifarelli, L.; Cindolo, F.; Cleymans, J.; Colamaria, F.; Colella, D.; Collu, A.; Colocci, M.; Conesa Balbastre, G.; Conesa del Valle, Z.; Connors, M. E.; Contreras, J. G.; Cormier, T. M.; Corrales Morales, Y.; Cortese, P.; Cortés Maldonado, I.; Cosentino, M. R.; Costa, F.; Crochet, P.; Cruz Albino, R.; Cuautle, E.; Cunqueiro, L.; Dainese, A.; Dang, R.; Danu, A.; Das, D.; Das, I.; Das, K.; Das, S.; Dash, A.; Dash, S.; De, S.; Delagrange, H.; Deloff, A.; Dénes, E.; D'Erasmo, G.; De Caro, A.; de Cataldo, G.; de Cuveland, J.; De Falco, A.; De Gruttola, D.; De Marco, N.; De Pasquale, S.; de Rooij, R.; Diaz Corchero, M. A.; Dietel, T.; Dillenseger, P.; Divià, R.; Di Bari, D.; Di Liberto, S.; Di Mauro, A.; Di Nezza, P.; Djuvsland, T. O.; Dobrin, A.; Dobrowolski, T.; Domenicis Gimenez, D.; Dönigus, B.; Dordic, O.; Dørheim, S.; Dubey, A. K.; Dubla, A.; Ducroux, L.; Dupieux, P.; Dutta Majumdar, A. K.; Ehlers, R. J.; Elia, D.; Engel, H.; Erazmus, B.; Erdal, H. A.; Eschweiler, D.; Espagnon, B.; Esposito, M.; Estienne, M.; Esumi, S.; Evans, D.; Evdokimov, S.; Fabris, D.; Faivre, J.; Falchieri, D.; Fantoni, A.; Fasel, M.; Fehlker, D.; Feldkamp, L.; Felea, D.; Feliciello, A.; Feofilov, G.; Ferencei, J.; Fernández Téllez, A.; Ferreiro, E. G.; Ferretti, A.; Festanti, A.; Figiel, J.; Figueredo, M. A S; Filchagin, S.; Finogeev, D.; Fionda, F. M.; Fiore, E. M.; Floratos, E.; Floris, M.; Foertsch, S.; Foka, P.; Fokin, S.; Fragiacomo, E.; Francescon, A.; Frankenfeld, U.; Fuchs, U.; Furget, C.; Fusco Girard, M.; Gaardhøje, J. J.; Gagliardi, M.; Gago, A. M.; Gallio, M.; Gangadharan, D. R.; Ganoti, P.; Garabatos, C.; Garcia-Solis, E.; Gargiulo, C.; Garishvili, I.; Gerhard, J.; Germain, M.; Gheata, A.; Gheata, M.; Ghidini, B.; Ghosh, P.; Ghosh, S. K.; Gianotti, P.; Giubellino, P.; Gladysz-Dziadus, E.; Glässel, P.; Gomez Ramirez, A.; González-Zamora, P.; Gorbunov, S.; Görlich, L.; Gotovac, S.; Graczykowski, L. K.; Grelli, A.; Grigoras, A.; Grigoras, C.; Grigoriev, V.; Grigoryan, A.; Grigoryan, S.; Grinyov, B.; Grion, N.; Grosse-Oetringhaus, J. F.; Grossiord, J. Y.; Grosso, R.; Guber, F.; Guernane, R.; Guerzoni, B.; Guilbaud, M.; Gulbrandsen, K.; Gulkanyan, H.; Gumbo, M.; Gunji, T.; Gupta, A.; Gupta, R.; Khan, K. H.; Haake, R.; Haaland, T. O.; Hadjidakis, C.; Haiduc, M.; Hamagaki, H.; Hamar, G.; Hanratty, L. D.; Hansen, A.; Harris, J. W.; Hartmann, H.; Harton, A.; Hatzifotiadou, D.; Hayashi, S.; Heckel, S. T.; Heide, M.; Helstrup, H.; Herghelegiu, A.; Herrera Corral, G.; Hess, B. A.; Hetland, K. F.; Hippolyte, B.; Hladky, J.; Hristov, P.; Huang, M.; Humanic, T. J.; Hutter, D.; Hwang, D. S.; Ilkaev, R.; Ilkiv, I.; Inaba, M.; Innocenti, G. M.; Ionita, C.; Ippolitov, M.; Irfan, M.; Ivanov, M.; Ivanov, V.; Jachołkowski, A.; Jacobs, P. M.; Jahnke, C.; Jang, H. J.; Janik, M. A.; Jayarathna, P. H S Y; Jena, S.; Jimenez Bustamante, R. T.; Jones, P. G.; Jung, H.; Jusko, A.; Kadyshevskiy, V.; Kalcher, S.; Kalinak, P.; Kalweit, A.; Kamin, J.; Kang, J. H.; Kaplin, V.; Kar, S.; Karasu Uysal, A.; Karavichev, O.; Karavicheva, T.; Karpechev, E.; Kebschull, U.; Keidel, R.; Khan, M. M.; Khan, P.; Khan, S. A.; Khanzadeev, A.; Kharlov, Y.; Kileng, B.; Kim, B.; Kim, D. W.; Kim, D. J.; Kim, J. S.; Kim, M.; Kim, M.; Kim, S.; Kim, T.; Kirsch, S.; Kisel, I.; Kiselev, S.; Kisiel, A.; Kiss, G.; Klay, J. L.; Klein, J.; Klein-Bösing, C.; Kluge, A.; Knichel, M. L.; Knospe, A. G.; Kobdaj, C.; Köhler, M. K.; Kollegger, T.; Kolojvari, A.; Kondratiev, V.; Kondratyeva, N.; Konevskikh, A.; Kovalenko, V.; Kowalski, M.; Kox, S.; Koyithatta Meethaleveedu, G.; Kral, J.; Králik, I.; Kramer, F.; Kravčáková, A.; Krelina, M.; Kretz, M.; Krivda, M.; Krizek, F.; Kryshen, E.; Krzewicki, M.; Kučera, V.; Kucheriaev, Y.; Kugathasan, T.; Kuhn, C.; Kuijer, P. G.; Kulakov, I.; Kumar, J.; Kurashvili, P.; Kurepin, A.; Kurepin, A. B.; Kuryakin, A.; Kushpil, S.; Kweon, M. J.; Kwon, Y.; Ladron de Guevara, P.; Lagana Fernandes, C.; Lakomov, I.; Langoy, R.; Lara, C.; Lardeux, A.; Lattuca, A.; La Pointe, S. L.; La Rocca, P.; Lea, R.; Lee, G. R.; Legrand, I.; Lehnert, J.; Lemmon, R. C.; Lenti, V.; Leogrande, E.; Leoncino, M.; León Monzón, I.; Lévai, P.; Li, S.; Lien, J.; Lietava, R.; Lindal, S.; Lindenstruth, V.; Lippmann, C.; Lisa, M. A.; Ljunggren, H. M.; Lodato, D. F.; Loenne, P. I.; Loggins, V. R.; Loginov, V.; Lohner, D.; Loizides, C.; Lopez, X.; López Torres, E.; Lu, X. G.; Luettig, P.; Lunardon, M.; Luparello, G.; Luzzi, C.; Ma, R.; Maevskaya, A.; Mager, M.; Mahapatra, D. P.; Mahmood, S. M.; Maire, A.; Majka, R. D.; Malaev, M.; Maldonado Cervantes, I.; Malinina, L.; Mal'Kevich, D.; Malzacher, P.; Mamonov, A.; Manceau, L.; Manko, V.; Manso, F.; Manzari, V.; Marchisone, M.; Mareš, J.; Margagliotti, G. V.; Margotti, A.; Marín, A.; Markert, C.; Marquard, M.; Martashvili, I.; Martin, N. A.; Martinengo, P.; Martínez, M. I.; Martínez García, G.; Martin Blanco, J.; Martynov, Y.; Mas, A.; Masciocchi, S.; Masera, M.; Masoni, A.; Massacrier, L.; Mastroserio, A.; Matyja, A.; Mayer, C.; Mazer, J.; Mazzoni, M. A.; Meddi, F.; Menchaca-Rocha, A.; Mercado Pérez, J.; Meres, M.; Miake, Y.; Mikhaylov, K.; Milano, L.; Milosevic, J.; Mischke, A.; Mishra, A. N.; Miśkowiec, D.; Mitra, J.; Mitu, C. M.; Mlynarz, J.; Mohammadi, N.; Mohanty, B.; Molnar, L.; Montaño Zetina, L.; Montes, E.; Morando, M.; Moreira De Godoy, D. A.; Moretto, S.; Morreale, A.; Morsch, A.; Muccifora, V.; Mudnic, E.; Mühlheim, D.; Muhuri, S.; Mukherjee, M.; Müller, H.; Munhoz, M. G.; Murray, S.; Musa, L.; Musinsky, J.; Nandi, B. K.; Nania, R.; Nappi, E.; Nattrass, C.; Nayak, K.; Nayak, T. K.; Nazarenko, S.; Nedosekin, A.; Nicassio, M.; Niculescu, M.; Nielsen, B. S.; Nikolaev, S.; Nikulin, S.; Nikulin, V.; Nilsen, B. S.; Noferini, F.; Nomokonov, P.; Nooren, G.; Nyanin, A.; Nystrand, J.; Oeschler, H.; Oh, S.; Oh, S. K.; Okatan, A.; Olah, L.; Oleniacz, J.; Oliveira Da Silva, A. C.; Onderwaater, J.; Oppedisano, C.; Ortiz Velasquez, A.; Oskarsson, A.; Otwinowski, J.; Oyama, K.; Sahoo, P.; Pachmayer, Y.; Pachr, M.; Pagano, P.; Paić, G.; Painke, F.; Pajares, C.; Pal, S. K.; Palmeri, A.; Pant, D.; Papikyan, V.; Pappalardo, G. S.; Pareek, P.; Park, W. J.; Parmar, S.; Passfeld, A.; Patalakha, D. I.; Paticchio, V.; Paul, B.; Pawlak, T.; Peitzmann, T.; Pereira Da Costa, H.; Pereira De Oliveira Filho, E.; Peresunko, D.; Pérez Lara, C. E.; Pesci, A.; Peskov, V.; Pestov, Y.; Petráček, V.; Petran, M.; Petris, M.; Petrovici, M.; Petta, C.; Piano, S.; Pikna, M.; Pillot, P.; Pinazza, O.; Pinsky, L.; Piyarathna, D. B.; Płoskoń, M.; Planinic, M.; Pluta, J.; Pochybova, S.; Podesta-Lerma, P. L M; Poghosyan, M. G.; Pohjoisaho, E. H O; Polichtchouk, B.; Poljak, N.; Pop, A.; Porteboeuf-Houssais, S.; Porter, J.; Potukuchi, B.; Prasad, S. K.; Preghenella, R.; Prino, F.; Pruneau, C. A.; Pshenichnov, I.; Puddu, G.; Pujahari, P.; Punin, V.; Putschke, J.; Qvigstad, H.; Rachevski, A.; Raha, S.; Rak, J.; Rakotozafindrabe, A.; Ramello, L.; Raniwala, R.; Raniwala, S.; Räsänen, S. S.; Rascanu, B. T.; Rathee, D.; Rauf, A. W.; Razazi, V.; Read, K. F.; Real, J. S.; Redlich, K.; Reed, R. J.; Rehman, A.; Reichelt, P.; Reicher, M.; Reidt, F.; Renfordt, R.; Reolon, A. R.; Reshetin, A.; Rettig, F.; Revol, J. P.; Reygers, K.; Riabov, V.; Ricci, R. A.; Richert, T.; Richter, M.; Riedler, P.; Riegler, W.; Riggi, F.; Rivetti, A.; Rocco, E.; Rodríguez Cahuantzi, M.; Rodriguez Manso, A.; Røed, K.; Rogochaya, E.; Rohni, S.; Rohr, D.; Röhrich, D.; Romita, R.; Ronchetti, F.; Rosnet, P.; Rossi, A.; Roukoutakis, F.; Roy, A.; Roy, C.; Roy, P.; Rubio Montero, A. J.; Rui, R.; Russo, R.; Ryabinkin, E.; Ryabov, Y.; Rybicki, A.; Sadovsky, S.; Šafařík, K.; Sahlmuller, B.; Sahoo, R.; Sahu, P. K.; Saini, J.; Sakai, S.; Salgado, C. A.; Salzwedel, J.; Sambyal, S.; Samsonov, V.; Sanchez Castro, X.; Sánchez Rodríguez, F. J.; Šándor, L.; Sandoval, A.; Sano, M.; Santagati, G.; Sarkar, D.; Scapparone, E.; Scarlassara, F.; Scharenberg, R. P.; Schiaua, C.; Schicker, R.; Schmidt, C.; Schmidt, H. R.; Schuchmann, S.; Schukraft, J.; Schulc, M.; Schuster, T.; Schutz, Y.; Schwarz, K.; Schweda, K.; Scioli, G.; Scomparin, E.; Scott, R.; Segato, G.; Seger, J. E.; Sekiguchi, Y.; Selyuzhenkov, I.; Seo, J.; Serradilla, E.; Sevcenco, A.; Shabetai, A.; Shabratova, G.; Shahoyan, R.; Shangaraev, A.; Sharma, N.; Sharma, S.; Shigaki, K.; Shtejer, K.; Sibiriak, Y.; Siddhanta, S.; Siemiarczuk, T.; Silvermyr, D.; Silvestre, C.; Simatovic, G.; Singaraju, R.; Singh, R.; Singha, S.; Singhal, V.; Sinha, B. C.; Sinha, T.; Sitar, B.; Sitta, M.; Skaali, T. B.; Skjerdal, K.; Slupecki, M.; Smirnov, N.; Snellings, R. J M; Søgaard, C.; Soltz, R.; Song, J.; Song, M.; Soramel, F.; Sorensen, S.; Spacek, M.; Sputowska, I.; Spyropoulou-Stassinaki, M.; Srivastava, B. K.; Stachel, J.; Stan, I.; Stefanek, G.; Steinpreis, M.; Stenlund, E.; Steyn, G.; Stiller, J. H.; Stocco, D.; Stolpovskiy, M.; Strmen, P.; Suaide, A. A P; Sugitate, T.; Suire, C.; Suleymanov, M.; Sultanov, R.; Šumbera, M.; Susa, T.; Symons, T. J M; Szabo, A.; Szanto de Toledo, A.; Szarka, I.; Szczepankiewicz, A.; Szymanski, M.; Takahashi, J.; Tangaro, M. A.; Tapia Takaki, J. D.; Tarantola Peloni, A.; Tarazona Martinez, A.; Tarzila, M. G.; Tauro, A.; Tejeda Muñoz, G.; Telesca, A.; Terrevoli, C.; Thäder, J.; Thomas, D.; Tieulent, R.; Timmins, A. R.; Toia, A.; Torii, H.; Trubnikov, V.; Trzaska, W. H.; Tsuji, T.; Tumkin, A.; Turrisi, R.; Tveter, T. S.; Ulery, J.; Ullaland, K.; Uras, A.; Usai, G. L.; Vajzer, M.; Vala, M.; Valencia Palomo, L.; Vallero, S.; Vande Vyvre, P.; Vannucci, L.; Van Der Maarel, J.; Van Hoorne, J. W.; van Leeuwen, M.; Vargas, A.; Vargyas, M.; Varma, R.; Vasileiou, M.; Vasiliev, A.; Vechernin, V.; Veldhoen, M.; Velure, A.; Venaruzzo, M.; Vercellin, E.; Vergara Limón, S.; Vernet, R.; Verweij, M.; Vickovic, L.; Viesti, G.; Viinikainen, J.; Vilakazi, Z.; Villalobos Baillie, O.; Vinogradov, A.; Vinogradov, L.; Vinogradov, Y.; Virgili, T.; Viyogi, Y. P.; Vodopyanov, A.; Völkl, M. A.; Voloshin, K.; Voloshin, S. A.; Volpe, G.; von Haller, B.; Vorobyev, I.; Vranic, D.; Vrláková, J.; Vulpescu, B.; Vyushin, A.; Wagner, B.; Wagner, J.; Wagner, V.; Wang, M.; Wang, Y.; Watanabe, D.; Weber, M.; Wessels, J. P.; Westerhoff, U.; Wiechula, J.; Wikne, J.; Wilde, M.; Wilk, G.; Wilkinson, J.; Williams, M. C S; Windelband, B.; Winn, M.; Xiang, C.; Yaldo, C. G.; Yamaguchi, Y.; Yang, H.; Yang, P.; Yang, S.; Yano, S.; Yasnopolskiy, S.; Yi, J.; Yin, Z.; Yoo, I. K.; Yushmanov, I.; Zaccolo, V.; Zach, C.; Zaman, A.; Zampolli, C.; Zaporozhets, S.; Zarochentsev, A.; Závada, P.; Zaviyalov, N.; Zbroszczyk, H.; Zgura, I. S.; Zhalov, M.; Zhang, H.; Zhang, X.; Zhang, Y.; Zhao, C.; Zhigareva, N.; Zhou, D.; Zhou, F.; Zhou, Y.; Zhou, Zhuo; Zhu, H.; Zhu, J.; Zhu, X.; Zichichi, A.; Zimmermann, A.; Zimmermann, M. B.; Zinovjev, G.; Zoccarato, Y.; Zyzak, M.

2014-01-01

In high-energy collisions, the spatio-temporal size of the particle production region can be measured using the Bose-Einstein correlations of identical bosons at low relative momentum. The source radii are typically extracted using two-pion correlations, and characterize the system at the last stage

Spectral studies, thermal investigation and biological activity of some metal complexes derived from (E)-N‧-(1-(4-aminophenyl)ethylidene)morpholine-4-carbothiohydrazide

Science.gov (United States)

El-Samanody, El-Sayed A.; Polis, Magdy W.; Emara, Esam M.

2017-09-01

A new series of biologically active Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes derived from the novel thiosemicarbazone ligand; (E)-N‧-(1-(4-aminophenyl)ethylidene)morpholine-4-carbothiohydrazide (HL) were synthesized. The mode of bonding of the ligand and the geometrical structures of its metal complexes were achieved by different analytical and spectral methods. The ligand coordinated with metal ions in a neutral bidentate fashion through the thione sulfur and azomethine nitrogen atoms. All metal complexes adopted octahedral geometry, except Cu(II) complexes (3, 6, 7) which have a square planar structure. The general thermal decomposition pathways of the ligand along with its metal complexes were explained. The thermal stability of the complexes is controlled by the number of outer and inner sphere water molecules, ionic radii and the steric hindrance. The activation thermodynamic parameters; (activation energy (E*), enthalpy of activation (ΔH*), entropy of activation (ΔS*) and Gibbs free energy (ΔG*)) along with order of reaction (n) were estimated from DTG curves. The ESR spectra of Cu(II) complexes indicated that (dx2-y2)1 is the ground state with covalence character of metal-ligand bonds. The molluscicidal and biochemical effects of the ligand and its Ni(II); Cu(II) complexes (2; 3, 5, 7) along with their combinations with metaldehyde were screened in vitro on the mucous gland of Eobania vermiculata. The tested compounds exhibited a significant toxicity against the tested animals and have almost the same toxic effect of metaldehyde which increases the mucous secretion of the snails and leads to death.

Mechanical measurement of hydrogen bonded host-guest systems under non-equilibrium, near-physiological conditions.

Science.gov (United States)

Naranjo, Teresa; Cerrón, Fernando; Nieto-Ortega, Belén; Latorre, Alfonso; Somoza, Álvaro; Ibarra, Borja; Pérez, Emilio M

2017-09-01

Decades after the birth of supramolecular chemistry, there are many techniques to measure noncovalent interactions, such as hydrogen bonding, under equilibrium conditions. As ensembles of molecules rapidly lose coherence, we cannot extrapolate bulk data to single-molecule events under non-equilibrium conditions, more relevant to the dynamics of biological systems. We present a new method that exploits the high force resolution of optical tweezers to measure at the single molecule level the mechanical strength of a hydrogen bonded host-guest pair out of equilibrium and under near-physiological conditions. We utilize a DNA reporter to unambiguously isolate single binding events. The Hamilton receptor-cyanuric acid host-guest system is used as a test bed. The force required to dissociate the host-guest system is ∼17 pN and increases with the pulling rate as expected for a system under non-equilibrium conditions. Blocking one of the hydrogen bonding sites results in a significant decrease of the force-to-break by 1-2 pN, pointing out the ability of the method to resolve subtle changes in the mechanical strength of the binding due to the individual H-bonding components. We believe the method will prove to be a versatile tool to address important questions in supramolecular chemistry.

Overt foot movement detection in one single Laplacian EEG derivation.

Science.gov (United States)

Solis-Escalante, Teodoro; Müller-Putz, Gernot; Pfurtscheller, Gert

2008-10-30

In this work one single Laplacian derivation and a full description of band power values in a broad frequency band are used to detect brisk foot movement execution in the ongoing EEG. Two support vector machines (SVM) are trained to detect the event-related desynchronization (ERD) during motor execution and the following beta rebound (event-related synchronization, ERS) independently. Their performance is measured through the simulation of an asynchronous brain switch. ERS (true positive rate=0.74+/-0.21) after motor execution is shown to be more stable than ERD (true positive rate=0.21+/-0.12). A novel combination of ERD and post-movement ERS is introduced. The SVM outputs are combined with a product rule to merge ERD and ERS detection. For this novel approach the average information transfer rate obtained was 11.19+/-3.61bits/min.

Design of co-crystals/salts of some Nitrogenous bases and some derivatives of thiophene carboxylic acids through a combination of hydrogen and halogen bonds.

Science.gov (United States)

Jennifer, Samson Jegan; Muthiah, Packianathan Thomas

2014-01-01

The utility of N-heterocyclic bases to obtain molecular complexes with carboxylic acids is well studied. Depending on the solid state interaction between the N-heterocyclic base and a carboxylic acid a variety of neutral or ionic synthons are observed. Meanwhile, pyridines and pyrimidines have been frequently chosen in the area of crystal engineering for their multipurpose functionality. HT (hetero trimers) and LHT (linear heterotetramers) are the well known synthons that are formed in the presence of pyrimidines and carboxylic acids. Fourteen crystals involving various substituted thiophene carboxylic acid derivatives and nitrogenous bases were prepared and characterized by using single crystal X-ray diffraction. The 14 crystals can further be divided into two groups [1a-7a], [8b-14b] based on the nature of the nitrogenous base. Carboxylic acid to pyridine proton transfer has occurred in 3 compounds of each group. In addition to the commonly occurring hydrogen bond based pyridine/carboxylic acid and pyrimidine/carboxylic acid synthons which is the reason for assembly of primary motifs, various other interactions like Cl…Cl, Cl…O, C-H…Cl, C-H…S add additional support in organizing these supermolecules into extended architectures. It is also interesting to note that in all the compounds π-π stacking occurs between the pyrimidine-pyrimidine or pyridine-pyridine or acid-acid moieties rather than acid-pyrimidine/pyridine. In all the compounds (1a-14b) either neutral O-H…Npyridyl/pyrimidine or charge-assisted Npyridinium-H…Ocarboxylate hydrogen bonds are present. The HT (hetero trimers) and LHT (linear heterotetramers) are dominant in the crystal structures of the adducts containing N-heterocyclic bases with two proton acceptors (1a-7a). Similar type supramolecular ladders are observed in 5TPC44BIPY (8b), TPC44BIPY (9b), TPC44TMBP (11b). Among the seven compounds [8b-14b] the extended ligands are linear in all except for the TMBP (10b, 11b, 12b). The

Intrinsic self-healing thermoset through covalent and hydrogen bonding interactions

NARCIS (Netherlands)

Araya-Hermosilla, R.; Lima, G. M. R.; Raffa, P.; Fortunato, G.; Pucci, A.; Flores, Mario E.; Moreno-Villoslada, I.; Broekhuis, A. A.; Picchioni, F.

The intrinsic self-healing ability of polyketone (PK) chemically modified into furan and/or OH groups containing derivatives is presented. Polymers bearing different ratios of both functional groups were cross-linked via furan/bis-maleimide (Diels-Alder adducts) and hydrogen bonding interactions

Freeze-out radii extracted from three-pion cumulants in pp, p-Pb and Pb-Pb collisions at the LHC

CERN Document Server

Abelev, Betty Bezverkhny; Adamova, Dagmar; Aggarwal, Madan Mohan; Agnello, Michelangelo; Agostinelli, Andrea; Agrawal, Neelima; Ahammed, Zubayer; Ahmad, Nazeer; Ahmed, Ijaz; Ahn, Sang Un; Ahn, Sul-Ah; Aimo, Ilaria; Aiola, Salvatore; Ajaz, Muhammad; Akindinov, Alexander; Alam, Sk Noor; Aleksandrov, Dmitry; Alessandro, Bruno; Alexandre, Didier; Alici, Andrea; Alkin, Anton; Alme, Johan; Alt, Torsten; Altinpinar, Sedat; Altsybeev, Igor; Alves Garcia Prado, Caio; Andrei, Cristian; Andronic, Anton; Anguelov, Venelin; Anielski, Jonas; Anticic, Tome; Antinori, Federico; Antonioli, Pietro; Aphecetche, Laurent Bernard; Appelshaeuser, Harald; Arbor, Nicolas; Arcelli, Silvia; Armesto Perez, Nestor; Arnaldi, Roberta; Aronsson, Tomas; Arsene, Ionut Cristian; Arslandok, Mesut; Augustinus, Andre; Averbeck, Ralf Peter; Awes, Terry; Azmi, Mohd Danish; Bach, Matthias Jakob; Badala, Angela; Baek, Yong Wook; Bagnasco, Stefano; Bailhache, Raphaelle Marie; Bala, Renu; Baldisseri, Alberto; Baltasar Dos Santos Pedrosa, Fernando; Baral, Rama Chandra; Barbera, Roberto; Barile, Francesco; Barnafoldi, Gergely Gabor; Barnby, Lee Stuart; Ramillien Barret, Valerie; Bartke, Jerzy Gustaw; Basile, Maurizio; Bastid, Nicole; Basu, Sumit; Bathen, Bastian; Batigne, Guillaume; Batyunya, Boris; Batzing, Paul Christoph; Baumann, Christoph Heinrich; Bearden, Ian Gardner; Beck, Hans; Bedda, Cristina; Behera, Nirbhay Kumar; Belikov, Iouri; Bellwied, Rene; Belmont Moreno, Ernesto; Belmont Iii, Ronald John; Bencedi, Gyula; Beole, Stefania; Berceanu, Ionela; Bercuci, Alexandru; Berdnikov, Yaroslav; Berenyi, Daniel; Berger, Martin Emanuel; Bertens, Redmer Alexander; Berzano, Dario; Betev, Latchezar; Bhasin, Anju; Bhati, Ashok Kumar; Bhattacharjee, Buddhadeb; Bhom, Jihyun; Bianchi, Livio; Bianchi, Nicola; Bianchin, Chiara; Bielcik, Jaroslav; Bielcikova, Jana; Bilandzic, Ante; Bjelogrlic, Sandro; Blanco, Fernando; Blau, Dmitry; Blume, Christoph; Bock, Friederike; Bogdanov, Alexey; Boggild, Hans; Bogolyubskiy, Mikhail; Boehmer, Felix Valentin; Boldizsar, Laszlo; Bombara, Marek; Book, Julian Heinz; Borel, Herve; Borissov, Alexander; Bossu, Francesco; Botje, Michiel; Botta, Elena; Boettger, Stefan; Braun-Munzinger, Peter; Bregant, Marco; Breitner, Timo Gunther; Broker, Theo Alexander; Browning, Tyler Allen; Broz, Michal; Bruna, Elena; Bruno, Giuseppe Eugenio; Budnikov, Dmitry; Buesching, Henner; Bufalino, Stefania; Buncic, Predrag; Busch, Oliver; Buthelezi, Edith Zinhle; Caffarri, Davide; Cai, Xu; Caines, Helen Louise; Calero Diaz, Liliet; Caliva, Alberto; Calvo Villar, Ernesto; Camerini, Paolo; Carena, Francesco; Carena, Wisla; Castillo Castellanos, Javier Ernesto; Casula, Ester Anna Rita; Catanescu, Vasile Ioan; Cavicchioli, Costanza; Ceballos Sanchez, Cesar; Cepila, Jan; Cerello, Piergiorgio; Chang, Beomsu; Chapeland, Sylvain; Charvet, Jean-Luc Fernand; Chattopadhyay, Subhasis; Chattopadhyay, Sukalyan; Cherney, Michael Gerard; Cheshkov, Cvetan Valeriev; Cheynis, Brigitte; Chibante Barroso, Vasco Miguel; Dobrigkeit Chinellato, David; Chochula, Peter; Chojnacki, Marek; Choudhury, Subikash; Christakoglou, Panagiotis; Christensen, Christian Holm; Christiansen, Peter; Chujo, Tatsuya; Chung, Suh-Urk; Cicalo, Corrado; Cifarelli, Luisa; Cindolo, Federico; Cleymans, Jean Willy Andre; Colamaria, Fabio Filippo; Colella, Domenico; Collu, Alberto; Colocci, Manuel; Conesa Balbastre, Gustavo; Conesa Del Valle, Zaida; Connors, Megan Elizabeth; Contreras Nuno, Jesus Guillermo; Cormier, Thomas Michael; Corrales Morales, Yasser; Cortese, Pietro; Cortes Maldonado, Ismael; Cosentino, Mauro Rogerio; Costa, Filippo; Crochet, Philippe; Cruz Albino, Rigoberto; Cuautle Flores, Eleazar; Cunqueiro Mendez, Leticia; Dainese, Andrea; Dang, Ruina; Das, Debasish; Das, Indranil; Das, Kushal; Das, Supriya; Dash, Ajay Kumar; Dash, Sadhana; De, Sudipan; Delagrange, Hugues; Deloff, Andrzej; Denes, Ervin Sandor; D'Erasmo, Ginevra; De Caro, Annalisa; De Cataldo, Giacinto; De Cuveland, Jan; De Falco, Alessandro; De Gruttola, Daniele; De Marco, Nora; De Pasquale, Salvatore; De Rooij, Raoul Stefan; Diaz Corchero, Miguel Angel; Dietel, Thomas; Divia, Roberto; Di Bari, Domenico; Di Liberto, Sergio; Di Mauro, Antonio; Di Nezza, Pasquale; Djuvsland, Oeystein; Dobrin, Alexandru Florin; Dobrowolski, Tadeusz Antoni; Domenicis Gimenez, Diogenes; Donigus, Benjamin; Dordic, Olja; Dorheim, Sverre; Dubey, Anand Kumar; Dubla, Andrea; Ducroux, Laurent; Dupieux, Pascal; Dutt Mazumder, Abhee Kanti; Ehlers Iii, Raymond James; Elia, Domenico; Engel, Heiko; Erazmus, Barbara Ewa; Erdal, Hege Austrheim; Eschweiler, Dominic; Espagnon, Bruno; Esposito, Marco; Estienne, Magali Danielle; Esumi, Shinichi; Evans, David; Evdokimov, Sergey; Fabris, Daniela; Faivre, Julien; Falchieri, Davide; Fantoni, Alessandra; Fasel, Markus; Fehlker, Dominik; Feldkamp, Linus; Felea, Daniel; Feliciello, Alessandro; Feofilov, Grigory; Ferencei, Jozef; Fernandez Tellez, Arturo; Gonzalez Ferreiro, Elena; Ferretti, Alessandro; Festanti, Andrea; Figiel, Jan; Filchagin, Sergey; Finogeev, Dmitry; Fionda, Fiorella; Fiore, Enrichetta Maria; Floratos, Emmanouil; Floris, Michele; Foertsch, Siegfried Valentin; Foka, Panagiota; Fokin, Sergey; Fragiacomo, Enrico; Francescon, Andrea; Frankenfeld, Ulrich Michael; Fuchs, Ulrich; Furget, Christophe; Fusco Girard, Mario; Gaardhoeje, Jens Joergen; Gagliardi, Martino; Gago Medina, Alberto Martin; Gallio, Mauro; Gangadharan, Dhevan Raja; Ganoti, Paraskevi; Garabatos Cuadrado, Jose; Garcia-Solis, Edmundo Javier; Gargiulo, Corrado; Garishvili, Irakli; Gerhard, Jochen; Germain, Marie; Gheata, Andrei George; Gheata, Mihaela; Ghidini, Bruno; Ghosh, Premomoy; Ghosh, Sanjay Kumar; Gianotti, Paola; Giubellino, Paolo; Gladysz-Dziadus, Ewa; Glassel, Peter; Gomez Ramirez, Andres; Gonzalez Zamora, Pedro; Gorbunov, Sergey; Gorlich, Lidia Maria; Gotovac, Sven; Graczykowski, Lukasz Kamil; Grelli, Alessandro; Grigoras, Alina Gabriela; Grigoras, Costin; Grigoryev, Vladislav; Grigoryan, Ara; Grigoryan, Smbat; Grynyov, Borys; Grion, Nevio; Grosse-Oetringhaus, Jan Fiete; Grossiord, Jean-Yves; Grosso, Raffaele; Guber, Fedor; Guernane, Rachid; Guerzoni, Barbara; Guilbaud, Maxime Rene Joseph; Gulbrandsen, Kristjan Herlache; Gulkanyan, Hrant; Gumbo, Mervyn; Gunji, Taku; Gupta, Anik; Gupta, Ramni; Khan, Kamal; Haake, Rudiger; Haaland, Oystein Senneset; Hadjidakis, Cynthia Marie; Haiduc, Maria; Hamagaki, Hideki; Hamar, Gergoe; Hanratty, Luke David; Hansen, Alexander; Harris, John William; Hartmann, Helvi; Harton, Austin Vincent; Hatzifotiadou, Despina; Hayashi, Shinichi; Heckel, Stefan Thomas; Heide, Markus Ansgar; Helstrup, Haavard; Herghelegiu, Andrei Ionut; Herrera Corral, Gerardo Antonio; Hess, Benjamin Andreas; Hetland, Kristin Fanebust; Hippolyte, Boris; Hladky, Jan; Hristov, Peter Zahariev; Huang, Meidana; Humanic, Thomas; Hutter, Dirk; Hwang, Dae Sung; Ilkaev, Radiy; Ilkiv, Iryna; Inaba, Motoi; Innocenti, Gian Michele; Ionita, Costin; Ippolitov, Mikhail; Irfan, Muhammad; Ivanov, Marian; Ivanov, Vladimir; Jacholkowski, Adam Wlodzimierz; Jacobs, Peter Martin; Jahnke, Cristiane; Jang, Haeng Jin; Janik, Malgorzata Anna; Pahula Hewage, Sandun; Jena, Satyajit; Jimenez Bustamante, Raul Tonatiuh; Jones, Peter Graham; Jung, Hyungtaik; Jusko, Anton; Kalcher, Sebastian; Kalinak, Peter; Kalweit, Alexander Philipp; Kamin, Jason Adrian; Kang, Ju Hwan; Kaplin, Vladimir; Kar, Somnath; Karasu Uysal, Ayben; Karavichev, Oleg; Karavicheva, Tatiana; Karpechev, Evgeny; Kebschull, Udo Wolfgang; Keidel, Ralf; Khan, Mohammed Mohisin; Khan, Palash; Khan, Shuaib Ahmad; Khanzadeev, Alexei; Kharlov, Yury; Kileng, Bjarte; Kim, Beomkyu; Kim, Do Won; Kim, Dong Jo; Kim, Jinsook; Kim, Mimae; Kim, Minwoo; Kim, Se Yong; Kim, Taesoo; Kirsch, Stefan; Kisel, Ivan; Kiselev, Sergey; Kisiel, Adam Ryszard; Kiss, Gabor; Klay, Jennifer Lynn; Klein, Jochen; Klein-Boesing, Christian; Kluge, Alexander; Knichel, Michael Linus; Knospe, Anders Garritt; Kobdaj, Chinorat; Kofarago, Monika; Kohler, Markus Konrad; Kollegger, Thorsten; Kolozhvari, Anatoly; Kondratev, Valerii; Kondratyeva, Natalia; Konevskikh, Artem; Kovalenko, Vladimir; Kowalski, Marek; Kox, Serge; Koyithatta Meethaleveedu, Greeshma; Kral, Jiri; Kralik, Ivan; Kramer, Frederick; Kravcakova, Adela; Krelina, Michal; Kretz, Matthias; Krivda, Marian; Krizek, Filip; Krzewicki, Mikolaj; Kucera, Vit; Kucheryaev, Yury; Kugathasan, Thanushan; Kuhn, Christian Claude; Kuijer, Paulus Gerardus; Kulakov, Igor; Kumar, Jitendra; Kurashvili, Podist; Kurepin, Alexander; Kurepin, Alexey; Kuryakin, Alexey; Kushpil, Svetlana; Kweon, Min Jung; Kwon, Youngil; Ladron De Guevara, Pedro; Lagana Fernandes, Caio; Lakomov, Igor; Langoy, Rune; Lara Martinez, Camilo Ernesto; Lardeux, Antoine Xavier; Lattuca, Alessandra; La Pointe, Sarah Louise; La Rocca, Paola; Lea, Ramona; Lee, Graham Richard; Legrand, Iosif; Lehnert, Joerg Walter; Lemmon, Roy Crawford; Lenti, Vito; Leogrande, Emilia; Leoncino, Marco; Leon Monzon, Ildefonso; Levai, Peter; Li, Shuang; Lien, Jorgen Andre; Lietava, Roman; Lindal, Svein; Lindenstruth, Volker; Lippmann, Christian; Lisa, Michael Annan; Ljunggren, Hans Martin; Lodato, Davide Francesco; Lonne, Per-Ivar; Loggins, Vera Renee; Loginov, Vitaly; Lohner, Daniel; Loizides, Constantinos; Lopez, Xavier Bernard; Lopez Torres, Ernesto; Lu, Xianguo; Luettig, Philipp Johannes; Lunardon, Marcello; Luparello, Grazia; Luzzi, Cinzia; Ma, Rongrong; Maevskaya, Alla; Mager, Magnus; Mahapatra, Durga Prasad; Mahmood, Sohail Musa; Maire, Antonin; Majka, Richard Daniel; Malaev, Mikhail; Maldonado Cervantes, Ivonne Alicia; Malinina, Liudmila; Mal'Kevich, Dmitry; Malzacher, Peter; Mamonov, Alexander; Manceau, Loic Henri Antoine; Manko, Vladislav; Manso, Franck; Manzari, Vito; Marchisone, Massimiliano; Mares, Jiri; Margagliotti, Giacomo Vito; Margotti, Anselmo; Marin, Ana Maria; Markert, Christina; Marquard, Marco; Martashvili, Irakli; Martin, Nicole Alice; Martinengo, Paolo; Martinez Hernandez, Mario Ivan; Martinez-Garcia, Gines; Martin Blanco, Javier; Martynov, Yevgen; Mas, Alexis Jean-Michel; Masciocchi, Silvia; Masera, Massimo; Masoni, Alberto; Massacrier, Laure Marie; Mastroserio, Annalisa; Matyja, Adam Tomasz; Mayer, Christoph; Mazer, Joel Anthony; Mazzoni, Alessandra Maria; Meddi, Franco; Menchaca-Rocha, Arturo Alejandro; Meninno, Elisa; Mercado-Perez, Jorge; Meres, Michal; Miake, Yasuo; Mikhaylov, Konstantin; Milano, Leonardo; Milosevic, Jovan; Mischke, Andre; Mishra, Aditya Nath; Miskowiec, Dariusz Czeslaw; Mitra, Jubin; Mitu, Ciprian Mihai; Mlynarz, Jocelyn; Mohammadi, Naghmeh; Mohanty, Bedangadas; Molnar, Levente; Montano Zetina, Luis Manuel; Montes Prado, Esther; Morando, Maurizio; Moreira De Godoy, Denise Aparecida; Moretto, Sandra; Morreale, Astrid; Morsch, Andreas; Muccifora, Valeria; Mudnic, Eugen; Muhlheim, Daniel Michael; Muhuri, Sanjib; Mukherjee, Maitreyee; Muller, Hans; Gameiro Munhoz, Marcelo; Murray, Sean; Musa, Luciano; Musinsky, Jan; Nandi, Basanta Kumar; Nania, Rosario; Nappi, Eugenio; Nattrass, Christine; Nayak, Kishora; Nayak, Tapan Kumar; Nazarenko, Sergey; Nedosekin, Alexander; Nicassio, Maria; Niculescu, Mihai; Nielsen, Borge Svane; Nikolaev, Sergey; Nikulin, Sergey; Nikulin, Vladimir; Nilsen, Bjorn Steven; Noferini, Francesco; Nomokonov, Petr; Nooren, Gerardus; Nyanin, Alexander; Nystrand, Joakim Ingemar; Oeschler, Helmut Oskar; Oh, Saehanseul; Oh, Sun Kun; Okatan, Ali; Olah, Laszlo; Oleniacz, Janusz; Oliveira Da Silva, Antonio Carlos; Onderwaater, Jacobus; Oppedisano, Chiara; Ortiz Velasquez, Antonio; Oskarsson, Anders Nils Erik; Otwinowski, Jacek Tomasz; Oyama, Ken; Sahoo, Pragati; Pachmayer, Yvonne Chiara; Pachr, Milos; Pagano, Paola; Paic, Guy; Painke, Florian; Pajares Vales, Carlos; Pal, Susanta Kumar; Palmeri, Armando; Pant, Divyash; Papikyan, Vardanush; Pappalardo, Giuseppe; Pareek, Pooja; Park, Woojin; Parmar, Sonia; Passfeld, Annika; Patalakha, Dmitry; Paticchio, Vincenzo; Paul, Biswarup; Pawlak, Tomasz Jan; Peitzmann, Thomas; Pereira Da Costa, Hugo Denis Antonio; Pereira De Oliveira Filho, Elienos; Peresunko, Dmitry Yurevich; Perez Lara, Carlos Eugenio; Pesci, Alessandro; Pestov, Yury; Petracek, Vojtech; Petran, Michal; Petris, Mariana; Petrovici, Mihai; Petta, Catia; Piano, Stefano; Pikna, Miroslav; Pillot, Philippe; Pinazza, Ombretta; Pinsky, Lawrence; Piyarathna, Danthasinghe; Ploskon, Mateusz Andrzej; Planinic, Mirko; Pluta, Jan Marian; Pochybova, Sona; Podesta Lerma, Pedro Luis Manuel; Poghosyan, Martin; Pohjoisaho, Esko Heikki Oskari; Polishchuk, Boris; Poljak, Nikola; Pop, Amalia; Porteboeuf, Sarah Julie; Porter, R Jefferson; Potukuchi, Baba; Prasad, Sidharth Kumar; Preghenella, Roberto; Prino, Francesco; Pruneau, Claude Andre; Pshenichnov, Igor; Puccio, Maximiliano; Puddu, Giovanna; Pujahari, Prabhat Ranjan; Punin, Valery; Putschke, Jorn Henning; Qvigstad, Henrik; Rachevski, Alexandre; Raha, Sibaji; Rak, Jan; Rakotozafindrabe, Andry Malala; Ramello, Luciano; Raniwala, Rashmi; Raniwala, Sudhir; Rasanen, Sami Sakari; Rascanu, Bogdan Theodor; Rathee, Deepika; Rauf, Aamer Wali; Razazi, Vahedeh; Read, Kenneth Francis; Real, Jean-Sebastien; Redlich, Krzysztof; Reed, Rosi Jan; Rehman, Attiq Ur; Reichelt, Patrick Simon; Reicher, Martijn; Reidt, Felix; Renfordt, Rainer Arno Ernst; Reolon, Anna Rita; Reshetin, Andrey; Rettig, Felix Vincenz; Revol, Jean-Pierre; Reygers, Klaus Johannes; Riabov, Viktor; Ricci, Renato Angelo; Richert, Tuva Ora Herenui; Richter, Matthias Rudolph; Riedler, Petra; Riegler, Werner; Riggi, Francesco; Rivetti, Angelo; Rocco, Elena; Rodriguez Cahuantzi, Mario; Rodriguez Manso, Alis; Roeed, Ketil; Rogochaya, Elena; Sharma, Rohni; Rohr, David Michael; Roehrich, Dieter; Romita, Rosa; Ronchetti, Federico; Ronflette, Lucile; Rosnet, Philippe; Rossi, Andrea; Roukoutakis, Filimon; Roy, Ankhi; Roy, Christelle Sophie; Roy, Pradip Kumar; Rubio Montero, Antonio Juan; Rui, Rinaldo; Russo, Riccardo; Ryabinkin, Evgeny; Ryabov, Yury; Rybicki, Andrzej; Sadovskiy, Sergey; Safarik, Karel; Sahlmuller, Baldo; Sahoo, Raghunath; Sahu, Pradip Kumar; Saini, Jogender; Sakai, Shingo; Salgado Lopez, Carlos Alberto; Salzwedel, Jai Samuel Nielsen; Sambyal, Sanjeev Singh; Samsonov, Vladimir; Sanchez Castro, Xitzel; Sanchez Rodriguez, Fernando Javier; Sandor, Ladislav; Sandoval, Andres; Sano, Masato; Santagati, Gianluca; Sarkar, Debojit; Scapparone, Eugenio; Scarlassara, Fernando; Scharenberg, Rolf Paul; Schiaua, Claudiu Cornel; Schicker, Rainer Martin; Schmidt, Christian Joachim; Schmidt, Hans Rudolf; Schuchmann, Simone; Schukraft, Jurgen; Schulc, Martin; Schuster, Tim Robin; Schutz, Yves Roland; Schwarz, Kilian Eberhard; Schweda, Kai Oliver; Scioli, Gilda; Scomparin, Enrico; Scott, Rebecca Michelle; Segato, Gianfranco; Seger, Janet Elizabeth; Selyuzhenkov, Ilya; Seo, Jeewon; Serradilla Rodriguez, Eulogio; Sevcenco, Adrian; Shabetai, Alexandre; Shabratova, Galina; Shahoyan, Ruben; Shangaraev, Artem; Sharma, Natasha; Sharma, Satish; Shigaki, Kenta; Shtejer Diaz, Katherin; Sibiryak, Yury; Siddhanta, Sabyasachi; Siemiarczuk, Teodor; Silvermyr, David Olle Rickard; Silvestre, Catherine Micaela; Simatovic, Goran; Singaraju, Rama Narayana; Singh, Ranbir; Singha, Subhash; Singhal, Vikas; Sinha, Bikash; Sarkar - Sinha, Tinku; Sitar, Branislav; Sitta, Mario; Skaali, Bernhard; Skjerdal, Kyrre; Smirnov, Nikolai; Snellings, Raimond; Soegaard, Carsten; Soltz, Ron Ariel; Song, Jihye; Song, Myunggeun; Soramel, Francesca; Sorensen, Soren Pontoppidan; Spacek, Michal; Sputowska, Iwona Anna; Spyropoulou-Stassinaki, Martha; Srivastava, Brijesh Kumar; Stachel, Johanna; Stan, Ionel; Stefanek, Grzegorz; Steinpreis, Matthew Donald; Stenlund, Evert Anders; Steyn, Gideon Francois; Stiller, Johannes Hendrik; Stocco, Diego; Stolpovskiy, Mikhail; Strmen, Peter; Alarcon Do Passo Suaide, Alexandre; Sugitate, Toru; Suire, Christophe Pierre; Suleymanov, Mais Kazim Oglu; Sultanov, Rishat; Sumbera, Michal; Susa, Tatjana; Symons, Timothy; Szabo, Alexander; Szanto De Toledo, Alejandro; Szarka, Imrich; Szczepankiewicz, Adam; Szymanski, Maciej Pawel; Takahashi, Jun; Tangaro, Marco-Antonio; Tapia Takaki, Daniel Jesus; Tarantola Peloni, Attilio; Tarazona Martinez, Alfonso; Tarzila, Madalina-Gabriela; Tauro, Arturo; Tejeda Munoz, Guillermo; Telesca, Adriana; Terrevoli, Cristina; Thaeder, Jochen Mathias; Thomas, Deepa; Tieulent, Raphael Noel; Timmins, Anthony Robert; Toia, Alberica; Torii, Hisayuki; Trubnikov, Victor; Trzaska, Wladyslaw Henryk; Tsuji, Tomoya; Tumkin, Alexandr; Turrisi, Rosario; Tveter, Trine Spedstad; Ulery, Jason Glyndwr; Ullaland, Kjetil; Uras, Antonio; Usai, Gianluca; Vajzer, Michal; Vala, Martin; Valencia Palomo, Lizardo; Vallero, Sara; Vande Vyvre, Pierre; Vannucci, Luigi; Van Der Maarel, Jasper; Van Hoorne, Jacobus Willem; Van Leeuwen, Marco; Diozcora Vargas Trevino, Aurora; Vargyas, Marton; Varma, Raghava; Vasileiou, Maria; Vasiliev, Andrey; Vechernin, Vladimir; Veldhoen, Misha; Velure, Arild; Venaruzzo, Massimo; Vercellin, Ermanno; Vergara Limon, Sergio; Vernet, Renaud; Vickovic, Linda; Viesti, Giuseppe; Viinikainen, Jussi Samuli; Vilakazi, Zabulon; Villalobos Baillie, Orlando; Vinogradov, Alexander; Vinogradov, Leonid; Vinogradov, Yury; Virgili, Tiziano; Vislavicius, Vytautas; Viyogi, Yogendra; Vodopyanov, Alexander; Volkl, Martin Andreas; Voloshin, Kirill; Voloshin, Sergey; Volpe, Giacomo; Von Haller, Barthelemy; Vorobyev, Ivan; Vranic, Danilo; Vrlakova, Janka; Vulpescu, Bogdan; Vyushin, Alexey; Wagner, Boris; Wagner, Jan; Wagner, Vladimir; Wang, Mengliang; Wang, Yifei; Watanabe, Daisuke; Weber, Michael; Weber, Steffen Georg; Wessels, Johannes Peter; Westerhoff, Uwe; Wiechula, Jens; Wikne, Jon; Wilde, Martin Rudolf; Wilk, Grzegorz Andrzej; Wilkinson, Jeremy John; Williams, Crispin; Windelband, Bernd Stefan; Winn, Michael Andreas; Xiang, Changzhou; Yaldo, Chris G; Yamaguchi, Yorito; Yang, Hongyan; Yang, Ping; Yang, Shiming; Yano, Satoshi; Yasnopolskiy, Stanislav; Yi, Jungyu; Yin, Zhongbao; Yoo, In-Kwon; Yushmanov, Igor; Zaccolo, Valentina; Zach, Cenek; Zaman, Ali; Zampolli, Chiara; Zaporozhets, Sergey; Zarochentsev, Andrey; Zavada, Petr; Zavyalov, Nikolay; Zbroszczyk, Hanna Paulina; Zgura, Sorin Ion; Zhalov, Mikhail; Zhang, Haitao; Zhang, Xiaoming; Zhang, Yonghong; Zhao, Chengxin; Zhigareva, Natalia; Zhou, Daicui; Zhou, Fengchu; Zhou, You; Zhou, Zhuo; Zhu, Hongsheng; Zhu, Jianhui; Zhu, Xiangrong; Zichichi, Antonino; Zimmermann, Alice; Zimmermann, Markus Bernhard; Zinovjev, Gennady; Zoccarato, Yannick Denis; Zyzak, Maksym

2014-12-12

In high-energy collisions, the spatio-temporal size of the particle production region can be measured using the Bose-Einstein correlations of identical bosons at low relative momentum. The source radii are typically extracted using two-pion correlations, and characterize the system at the last stage of interaction, called kinetic freeze-out. In low-multiplicity collisions, unlike in high-multiplicity collisions, two-pion correlations are substantially altered by background correlations, e.g. mini-jets. Such correlations can be suppressed using three-pion cumulant correlations. We present the first measurements of the size of the system at freeze-out extracted from three-pion cumulant correlations in pp, p-Pb and Pb-Pb collisions at the LHC with ALICE. At similar multiplicity, the invariant radii extracted in p-Pb collisions are found to be 5-15% larger than those in pp, while those in Pb-Pb are 35-55% larger than those in p-Pb. Our measurements disfavor models which incorporate substantially stronger collecti...

The NuSTAR spectrum of Mrk 335: extreme relativistic effects within two gravitational radii of the event horizon?

DEFF Research Database (Denmark)

Parker, M. L.; Wilkins, D. R.; Fabian, A. C.

2014-01-01

gravitational radii (R-G) of the event horizon. The reflection fraction decreases sharply with increasing flux, consistent with a point source moving up to above 10 R-G as the source brightens. We constrain the spin parameter to greater than 0.9 at the 3 sigma confidence level. By adding a spin-dependent upper...

Electronic structure, hydrogen bonding and spectroscopic profile of a new 1,2,4-triazole-5(4H)-thione derivative: A combined experimental and theoretical (DFT) analysis

Science.gov (United States)

Al-Tamimi, Abdul-Malek S.

2016-09-01

Density functional theory has been implemented to study the electronic structure, molecular properties and vibrational spectra of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione, a novel 1,2,4-triazole-5(4H)-thione derivative. Hydrogen bonded dimer of the title molecule has been studied using B3LYP, M06-2X and X3LYP functionals at 6-311++ G(d,p) level of theory. The intermolecular hydrogen bonding has been studied using NBO analysis of the dimer. Bader's AIM theory was also used to evaluate the strength as well as the hydrogen bonding characteristics. Experimental FT-IR and FT-Raman spectra of the title molecule were related with the spectral data obtained with DFT/B3LYP method. The 1H NMR chemical shifts of the title molecule were calculated by the GIAO method and compared with experimental results. Dipole moment, polarizability (α), first order static hyperpolarizability (β) along with molecular electrostatic potential surface have been calculated. Frequency-dependent first hyperpolarizabilities, β(-2ω;ω,ω) and β(-ω;ω,0) have also been evaluated to study the non-linear optical behavior of the title compound. UV-Vis spectrum of the title molecule was recorded and TD-DFT method has been used to calculate six lowest excited states and the corresponding excitation energies.

Effects of Novel Structure Bonding Materials on Properties of Aeronautical Acrylic

Directory of Open Access Journals (Sweden)

LI Zhisheng

2017-06-01

Full Text Available Novel structure bonding materials, J-351 epoxy adhesive film with low curing temperature and liquid modified acrylate SY-50s adhesive were chosen and characterized. The effects of adhesives on the mechanical properties of acrylic were studied. The results reveal that both adhesives have excellent bonding properties to acrylic. The stress-solvent crazing value of J-351 is higher than that of SY-50s. With the application of adhesive on the surface, mechanical properties of acrylic are declined. Casting acrylic shows more drastic decline than that of oriented acrylic. Through the characterization of fracture surface, we find that fracture of tensile sample derives from the side with adhesive. Mechanical properties of acrylic are more sensitive to SY-50s, because the liquid adhesive presents integrate bonding interface with acrylic. The interface between J-351 and acrylic is clear, making acrylic insensitive to J-351 film. Edge attachment strength of samples bonded with J-351 are higher than that of samples bonded with SY-50s due to the effects of adhesives on acrylic. J-351 epoxy adhesive film presents preferable application performance in the structure bonding of aeronautical acrylic.

Numerical investigation of compaction of deformable particles with bonded-particle model

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Dosta Maksym

2017-01-01

Full Text Available In this contribution, a novel approach developed for the microscale modelling of particles which undergo large deformations is presented. The proposed method is based on the bonded-particle model (BPM and multi-stage strategy to adjust material and model parameters. By the BPM, modelled objects are represented as agglomerates which consist of smaller ideally spherical particles and are connected with cylindrical solid bonds. Each bond is considered as a separate object and in each time step the forces and moments acting in them are calculated. The developed approach has been applied to simulate the compaction of elastomeric rubber particles as single particles or in a random packing. To describe the complex mechanical behaviour of the particles, the solid bonds were modelled as ideally elastic beams. The functional parameters of solid bonds as well as material parameters of bonds and primary particles were estimated based on the experimental data for rubber spheres. Obtained results for acting force and for particle deformations during uniaxial compression are in good agreement with experimental data at higher strains.

What holds paper together: Nanometre scale exploration of bonding between paper fibres

Science.gov (United States)

Schmied, Franz J.; Teichert, Christian; Kappel, Lisbeth; Hirn, Ulrich; Bauer, Wolfgang; Schennach, Robert

2013-01-01

Paper, a man-made material that has been used for hundreds of years, is a network of natural cellulosic fibres. To a large extent, it is the strength of bonding between these individual fibres that controls the strength of paper. Using atomic force microscopy, we explore here the mechanical properties of individual fibre-fibre bonds on the nanometre scale. A single fibre-fibre bond is loaded with a calibrated cantilever statically and dynamically until the bond breaks. Besides the calculation of the total energy input, time dependent processes such as creep and relaxation are studied. Through the nanometre scale investigation of the formerly bonded area, we show that fibrils or fibril bundles play a crucial role in fibre-fibre bonding because they act as bridging elements. With this knowledge, new fabrication routes can be deduced to increase the strength of an ancient product that is in fact an overlooked high-tech material. PMID:23969946

Amalgam shear bond strength to dentin using different bonding agents.

Science.gov (United States)

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

1994-01-01

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

Coordination-resolved local bond relaxation, electron binding-energy shift, and Debye temperature of Ir solid skins

Energy Technology Data Exchange (ETDEWEB)

Bo, Maolin [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); Wang, Yan [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); School of Information and Electronic Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201 (China); Huang, Yongli, E-mail: huangyongli@xtu.edu.cn [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); Yang, Xuexian [Department of Physics, Jishou University, Jishou, Hunan 416000 (China); Yang, Yezi [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Xiangtan University, Xiangtan, Hunan 411105 (China); NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

2014-11-30

Highlights: • Cohesive energy of the representative bond determines the core-level shift. • XPS derives the energy level of an isolated atom and its bulk shift. • XPS derives the local bond length, bond energy, binding energy density. • Thermal XPS resolves the Debye temperature and atomic cohesive energy. - Abstract: Numerical reproduction of the measured 4f{sub 7/2} energy shift of Ir(1 0 0), (1 1 1), and (2 1 0) solid skins turns out the following: (i) the 4f{sub 7/2} level of an isolated Ir atom shifts from 56.367 eV to 60.332 eV by 3.965 eV upon bulk formation; (ii) the local energy density increases by up to 130% and the atomic cohesive energy decreases by 70% in the skin region compared with the bulk values. Numerical match to observation of the temperature dependent energy shift derives the Debye temperature that varies from 285.2 K (Surface) to 315.2 K (Bulk). We clarified that the shorter and stronger bonds between under-coordinated atoms cause local densification and quantum entrapment of electron binding energy, which perturbs the Hamiltonian and the core shifts in the skin region.

Effect of chlorhexidine application on the bond strength of resin core to axial dentin in endodontic cavity

Directory of Open Access Journals (Sweden)

Yun-Hee Kim

2012-11-01

Full Text Available Objectives This study evaluated the influence of chlorhexidine (CHX on the microtensile bonds strength (µTBS of resin core with two adhesive systems to dentin in endodontic cavities. Materials and Methods Flat dentinal surfaces in 40 molar endodontic cavities were treated with self-etch adhesive system, Contax (DMG and total-etch adhesive system, Adper Single Bond 2 (3M ESPE after the following surface treatments: (1 Priming only (Contax, (2 CHX for 15 sec + rinsing + priming (Contax, (3 Etching with priming (Adper Single Bond 2, (4 Etching + CHX for 15 sec + rinsing + priming (Adper Single Bond 2. Resin composite build-ups were made with LuxaCore (DMG using a bulk method and polymerized for 40 sec. For each condition, half of specimens were submitted to µTBS after 24 hr storage and half of them were submitted to thermocycling of 10,000 cycles between 5℃ and 55℃ before testing. The data were analyzed using ANOVA and independent t-test at a significance level of 95%. Results CHX pre-treatment did not affect the bond strength of specimens tested at the immediate testing period, regardless of dentin surface treatments. However, after 10,000 thermocycling, all groups showed reduced bond strength. The amount of reduction was greater in groups without CHX treatments than groups with CHX treatment. These characteristics were the same in both self-etch adhesive system and total-etch adhesive system. Conclusions 2% CHX application for 15 sec proved to alleviate the decrease of bond strength of dentin bonding systems. No significant difference was shown in µTBS between total-etching system and self-etching system.

Convertible bond valuation focusing on Chinese convertible bond market

OpenAIRE

Yang, Ke

2010-01-01

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

An Optimization of the Risk Management using Derivatives

Directory of Open Access Journals (Sweden)

Ovidiu ŞONTEA

2011-07-01

Full Text Available This article aims to provide a process that can be used in financial risk management by resolving problems of minimizing the risk measure (VaR using derivatives products, bonds and options. This optimization problem was formulated in the hedging situation of a portfolio formed by an active and a put option on this active, respectively a bond and an option on this bond. In the first optimization problem we will obtain the coverage ratio of the optimal price for the excertion of the option which is in fact the relative cost of the option’s value. In the second optimization problem we obtained optimal exercise price for a put option which is to support a bond.

Quantum finance Hamiltonian for coupon bond European and barrier options.

Science.gov (United States)

Baaquie, Belal E

2008-03-01

Coupon bond European and barrier options are financial derivatives that can be analyzed in the Hamiltonian formulation of quantum finance. Forward interest rates are modeled as a two-dimensional quantum field theory and its Hamiltonian and state space is defined. European and barrier options are realized as transition amplitudes of the time integrated Hamiltonian operator. The double barrier option for a financial instrument is "knocked out" (terminated with zero value) if the price of the underlying instrument exceeds or falls below preset limits; the barrier option is realized by imposing boundary conditions on the eigenfunctions of the forward interest rates' Hamiltonian. The price of the European coupon bond option and the zero coupon bond barrier option are calculated. It is shown that, is general, the constraint function for a coupon bond barrier option can -- to a good approximation -- be linearized. A calculation using an overcomplete set of eigenfunctions yields an approximate price for the coupon bond barrier option, which is given in the form of an integral of a factor that results from the barrier condition times another factor that arises from the payoff function.

Hypovalency--a kinetic-energy density description of a 4c-2e bond.

Science.gov (United States)

Jacobsen, Heiko

2009-06-07

A bond descriptor based on the kinetic energy density, the localized-orbital locator (LOL), is used to characterize the nature of the chemical bond in electron deficient multi-center bonds. The boranes B(2)H(6), B(4)H(4), B(4)H(10), [B(6)H(6)](2-), and [B(6)H(7)](-) serve as prototypical examples of hypovalent 3c-2e and 4c-2e bonding. The kinetic energy density is derived from a set of Kohn-Sham orbitals obtained from pure density functional calculations (PBE/TZVP), and the topology of LOL is analyzed in terms of (3,-3) attractors (Gamma). The B-B-B and B-H-B 3c-2e, and the B-B-H-B 4c-2e bonding situations are defined by their own characteristic LOL profiles. The presence of one attractor in relation to the three or four atoms that are engaged in electron deficient bonding provides sufficient indication of the type of 3c-2e or 4c-2e bond present. For the 4c-2e bond in [B(6)H(7)](-) the LOL analysis is compared to results from an experimental QTAIM study.