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Sample records for geometric bond lengths

  1. Bond-Length Distortions in Strained Semiconductor Alloys

    International Nuclear Information System (INIS)

    Woicik, J.C.; Pellegrino, J.G.; Steiner, B.; Miyano, K.E.; Bompadre, S.G.; Sorensen, L.B.; Lee, T.; Khalid, S.

    1997-01-01

    Extended x-ray absorption fine structure measurements performed at In-K edge have resolved the outstanding issue of bond-length strain in semiconductor-alloy heterostructures. We determine the In-As bond length to be 2.581±0.004 Angstrom in a buried, 213 Angstrom thick Ga 0.78 In 0.22 As layer grown coherently on GaAs(001). This bond length corresponds to a strain-induced contraction of 0.015±0.004 Angstrom relative to the In-As bond length in bulk Ga 1-x In x As of the same composition; it is consistent with a simple model which assumes a uniform bond-length distortion in the epilayer despite the inequivalent In-As and Ga-As bond lengths. copyright 1997 The American Physical Society

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

    International Nuclear Information System (INIS)

    Zachariasen, W.H.

    1975-01-01

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

  3. Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of π-Conjugated Chromophores

    KAUST Repository

    Gieseking, Rebecca L.; Risko, Chad; Bredas, Jean-Luc

    2015-01-01

    Understanding the relationships between the molecular nonlinear optical (NLO) properties and the bond-length alternation (BLA) or π-bond-order alternation (BOA) along the molecular backbone of linear π-conjugated systems has proven widely useful in the development of NLO organic chromophores and materials. Here, we examine model polymethines to elucidate the reliability of these relationships. While BLA is solely a measure of molecular geometric structure, BOA includes information pertaining to the electronic structure. As a result, BLA is found to be a good predictor of NLO properties only when optimized geometries are considered, whereas BOA is more broadly applicable. Proper understanding of the distinction between BLA and BOA is critical when designing computational studies of NLO properties, especially for molecules in complex environments or in nonequilibrium geometries. © 2015 American Chemical Society.

  4. Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of π-Conjugated Chromophores

    KAUST Repository

    Gieseking, Rebecca L.

    2015-06-18

    Understanding the relationships between the molecular nonlinear optical (NLO) properties and the bond-length alternation (BLA) or π-bond-order alternation (BOA) along the molecular backbone of linear π-conjugated systems has proven widely useful in the development of NLO organic chromophores and materials. Here, we examine model polymethines to elucidate the reliability of these relationships. While BLA is solely a measure of molecular geometric structure, BOA includes information pertaining to the electronic structure. As a result, BLA is found to be a good predictor of NLO properties only when optimized geometries are considered, whereas BOA is more broadly applicable. Proper understanding of the distinction between BLA and BOA is critical when designing computational studies of NLO properties, especially for molecules in complex environments or in nonequilibrium geometries. © 2015 American Chemical Society.

  5. Origin of the X-Hal (Hal = Cl, Br) bond-length change in the halogen-bonded complexes.

    Science.gov (United States)

    Wang, Weizhou; Hobza, Pavel

    2008-05-01

    The origin of the X-Hal bond-length change in the halogen bond of the X-Hal...Y type has been investigated at the MP2(full)/6-311++G(d,p) level of theory using a natural bond orbital analysis, atoms in molecules procedure, and electrostatic potential fitting methods. Our results have clearly shown that various theories explaining the nature of the hydrogen bond cannot be applied to explain the origin of the X-Hal bond-length change in the halogen bond. We provide a new explanation for this change. The elongation of the X-Hal bond length is caused by the electron-density transfer to the X-Hal sigma* antibonding orbital. For the blue-shifting halogen bond, the electron-density transfer to the X-Hal sigma* antibonding orbital is only of minor importance; it is the electrostatic attractive interaction that causes the X-Hal bond contraction.

  6. Interplay between Peptide Bond Geometrical Parameters in Nonglobular Structural Contexts

    Directory of Open Access Journals (Sweden)

    Luciana Esposito

    2013-01-01

    Full Text Available Several investigations performed in the last two decades have unveiled that geometrical parameters of protein backbone show a remarkable variability. Although these studies have provided interesting insights into one of the basic aspects of protein structure, they have been conducted on globular and water-soluble proteins. We report here a detailed analysis of backbone geometrical parameters in nonglobular proteins/peptides. We considered membrane proteins and two distinct fibrous systems (amyloid-forming and collagen-like peptides. Present data show that in these systems the local conformation plays a major role in dictating the amplitude of the bond angle N-Cα-C and the propensity of the peptide bond to adopt planar/nonplanar states. Since the trends detected here are in line with the concept of the mutual influence of local geometry and conformation previously established for globular and water-soluble proteins, our analysis demonstrates that the interplay of backbone geometrical parameters is an intrinsic and general property of protein/peptide structures that is preserved also in nonglobular contexts. For amyloid-forming peptides significant distortions of the N-Cα-C bond angle, indicative of sterical hidden strain, may occur in correspondence with side chain interdigitation. The correlation between the dihedral angles Δω/ψ in collagen-like models may have interesting implications for triple helix stability.

  7. Interplay between peptide bond geometrical parameters in nonglobular structural contexts.

    Science.gov (United States)

    Esposito, Luciana; Balasco, Nicole; De Simone, Alfonso; Berisio, Rita; Vitagliano, Luigi

    2013-01-01

    Several investigations performed in the last two decades have unveiled that geometrical parameters of protein backbone show a remarkable variability. Although these studies have provided interesting insights into one of the basic aspects of protein structure, they have been conducted on globular and water-soluble proteins. We report here a detailed analysis of backbone geometrical parameters in nonglobular proteins/peptides. We considered membrane proteins and two distinct fibrous systems (amyloid-forming and collagen-like peptides). Present data show that in these systems the local conformation plays a major role in dictating the amplitude of the bond angle N-C(α)-C and the propensity of the peptide bond to adopt planar/nonplanar states. Since the trends detected here are in line with the concept of the mutual influence of local geometry and conformation previously established for globular and water-soluble proteins, our analysis demonstrates that the interplay of backbone geometrical parameters is an intrinsic and general property of protein/peptide structures that is preserved also in nonglobular contexts. For amyloid-forming peptides significant distortions of the N-C(α)-C bond angle, indicative of sterical hidden strain, may occur in correspondence with side chain interdigitation. The correlation between the dihedral angles Δω/ψ in collagen-like models may have interesting implications for triple helix stability.

  8. 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.

  9. 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.

  10. Trimeric Hydrogen Bond in Geometrically Frustrated Hydroxyl Cobalt Halogenides

    International Nuclear Information System (INIS)

    Xiao-Dong, Liu; Masato, Hagihala; Xu-Guang, Zheng; Dong-Dong, Meng; Wan-Jun, Tao; Sen-Lin, Zhang; Qi-Xin, Guo

    2011-01-01

    The mid-infrared absorption spectra of geometrically frustrated hydroxyl cobalt halogenides Co 2 (OH) 3 Cl and Co 2 (OH) 3 Br are measured by FTIR spectrometers, and the stretching vibrational modes of hydroxyl groups are found to be 3549cm −1 and 3524cm −1 respectively. Through finding their true terminal O-H group stretching vibration frequencies, we obtain 107cm −1 and 99cm −1 red shift caused by the corresponding O-H···Cl and O-H···Br hydrogen bonds. Rarely reported trimeric hydrogen bonds (Co 3 ≡O-H) 3 ···Cl/Br are pointed out to demonstrate the relative weakness of this kind of hydrogen bond which may have a critical effect on the lattice symmetry and magnetic structures. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  11. Charging and geometric effects on conduction through Anthracene molecular junctions

    Science.gov (United States)

    Kaur, Rupan Preet; Sawhney, Ravinder Singh; Engles, Derick

    We studied the geometric effects on the charge transfer through the anthracenedithiol (ADT) molecular junction using density functional theory combined with the non-equilibrium Green’s function approach. Two major geometric aspects, bond length and bond angle, were moderated to optimize the electrical conduction. From the results established in this paper, we found that the electrical conduction can be tuned from 0.2 G0 to 0.9 G0 by varying the Au-S bond length, whereas the moderation of bonding angle assayed a minor change from 0.37 G0 to 0.47 G0. We attributed this escalating zero bias conductance to the increasing charge on the terminal sulfur atom of the ADT molecule, which increased the energy of the HOMO orbital towards Fermi level and exhibited a semi-metallic behaviour. Therefore, geometry plays a critical role in deciding the charge transport through the metal/molecule interface.

  12. Scaling of the critical free length for progressive unfolding of self-bonded graphene

    Energy Technology Data Exchange (ETDEWEB)

    Kwan, Kenny; Cranford, Steven W., E-mail: s.cranford@neu.edu [Laboratory of Nanotechnology in Civil Engineering (NICE), Department of Civil and Environmental Engineering, Northeastern University, 400 Snell Engineering, 360 Huntington Avenue, Boston, Massachusetts 02115 (United States)

    2014-05-19

    Like filled pasta, rolled or folded graphene can form a large nanocapsule surrounding a hollow interior. Use as a molecular carrier, however, requires understanding of the opening of such vessels. Here, we investigate a monolayer sheet of graphene as a theoretical trial platform for such a nanocapsule. The graphene is bonded to itself via aligned disulfide (S-S) bonds. Through theoretical analysis and atomistic modeling, we probe the critical nonbonded length (free length, L{sub crit}) that induces fracture-like progressive unfolding as a function of folding radius (R{sub i}). We show a clear linear scaling relationship between the length and radius, which can be used to determine the necessary bond density to predict mechanical opening/closing. However, stochastic dissipated energy limits any exact elastic formulation, and the required energy far exceeds the dissociation energy of the S-S bond. We account for the necessary dissipated kinetic energy through a simple scaling factor (Ω), which agrees well with computational results.

  13. The Influences of Overlap Length, Bond Line Thickness and Pretreatmant on the Mechanical Properties of Adhesives : Focussing on Bonding Glass

    NARCIS (Netherlands)

    Vervloed, J.; Kwakernaak, A.; Poulis, H.

    2008-01-01

    This paper focuses on the influences of overlap length, bond line thickness and pretreatment on the mechanical properties of adhesive bonds. In order to determine the bond strength, lap shear tests were performed. The researched adhesives are a 2 component epoxy and MS polymer. The smallest overlap

  14. Reconstruction of the spatial dependence of dielectric and geometrical properties of adhesively bonded structures

    International Nuclear Information System (INIS)

    Mackay, C; Hayward, D; Mulholland, A J; McKee, S; Pethrick, R A

    2005-01-01

    An inverse problem motivated by the nondestructive testing of adhesively bonded structures used in the aircraft industry is studied. Using transmission line theory, a model is developed which, when supplied with electrical and geometrical parameters, accurately predicts the reflection coefficient associated with such structures. Particular attention is paid to modelling the connection between the structures and the equipment used to measure the reflection coefficient. The inverse problem is then studied and an optimization approach employed to recover these electrical and geometrical parameters from experimentally obtained data. In particular the approach focuses on the recovery of spatially varying geometrical parameters as this is paramount to the successful reconstruction of electrical parameters. Reconstructions of structure geometry using this method are found to be in close agreement with experimental observations

  15. Peyronie's Reconstruction for Maximum Length and Girth Gain: Geometrical Principles

    Directory of Open Access Journals (Sweden)

    Paulo H. Egydio

    2008-01-01

    Full Text Available Peyronie's disease has been associated with penile shortening and some degree of erectile dysfunction. Surgical reconstruction should be based on giving a functional penis, that is, rectifying the penis with rigidity enough to make the sexual intercourse. The procedure should be discussed preoperatively in terms of length and girth reconstruction in order to improve patient satisfaction. The tunical reconstruction for maximum penile length and girth restoration should be based on the maximum length of the dissected neurovascular bundle possible and the application of geometrical principles to define the precise site and size of tunical incision and grafting procedure. As penile rectification and rigidity are required to achieve complete functional restoration of the penis and 20 to 54% of patients experience associated erectile dysfunction, penile straightening alone may not be enough to provide complete functional restoration. Therefore, phosphodiesterase inhibitors, self-injection, or penile prosthesis may need to be added in some cases.

  16. Predicted bond length variation in wurtzite and zinc-blende InGaN and AlGaN alloys

    International Nuclear Information System (INIS)

    Mattila, T.; Zunger, A.

    1999-01-01

    Valence force field simulations utilizing large supercells are used to investigate the bond lengths in wurtzite and zinc-blende In x Ga 1-x N and Al x Ga 1-x N random alloys. We find that (i) while the first-neighbor cation endash anion shell is split into two distinct values in both wurtzite and zinc-blende alloys (R Ga-N 1 ≠R In-N 1 ), the second-neighbor cation endash anion bonds are equal (R Ga-N 2 =R In-N 2 ). (ii) The second-neighbor cation endash anion bonds exhibit a crucial difference between wurtzite and zinc-blende binary structures: in wurtzite we find two bond distances which differ in length by 13% while in the zinc-blende structure there is only one bond length. This splitting is preserved in the alloy, and acts as a fingerprint, distinguishing the wurtzite from the zinc-blende structure. (iii) The small splitting of the first-neighbor cation endash anion bonds in the wurtzite structure due to nonideal c/a ratio is preserved in the alloy, but is obscured by the bond length broadening. (iv) The cation endash cation bond lengths exhibit three distinct values in the alloy (Ga endash Ga, Ga endash In, and In endash In), while the anion endash anion bonds are split into two values corresponding to N endash Ga endash N and N endash In endash N. (v) The cation endash related splitting of the bonds and alloy broadening are considerably larger in InGaN alloy than in AlGaN alloy due to larger mismatch between the binary compounds. (vi) The calculated first-neighbor cation endash anion and cation endash cation bond lengths in In x Ga 1-x N alloy are in good agreement with the available experimental data. The remaining bond lengths are provided as predictions. In particular, the predicted splitting for the second-neighbor cation endash anion bonds in the wurtzite structure awaits experimental testing. copyright 1999 American Institute of Physics

  17. Bond length variation in Zn substituted NiO studied from extended X-ray absorption fine structure

    Science.gov (United States)

    Singh, S. D.; Poswal, A. K.; Kamal, C.; Rajput, Parasmani; Chakrabarti, Aparna; Jha, S. N.; Ganguli, Tapas

    2017-06-01

    Bond length behavior for Zn substituted NiO is determined through extended x-ray absorption fine structure (EXAFS) measurements performed at ambient conditions. We report bond length value of 2.11±0.01 Å for Zn-O of rock salt (RS) symmetry, when Zn is doped in RS NiO. Bond length for Zn substituted NiO RS ternary solid solutions shows relaxed behavior for Zn-O bond, while it shows un-relaxed behavior for Ni-O bond. These observations are further supported by first-principles calculations. It is also inferred that Zn sublattice remains nearly unchanged with increase in lattice parameter. On the other hand, Ni sublattice dilates for Zn compositions up to 20% to accommodate increase in the lattice parameter. However, for Zn compositions more than 20%, it does not further dilate. It has been attributed to the large disorder that is incorporated in the system at and beyond 20% of Zn incorporation in the cubic RS lattice of ternary solid solutions. For these large percentages of Zn incorporation, the Ni and the Zn atoms re-arrange themselves microscopically about the same nominal bond length rather than systematically increase in magnitude to minimize the energy of the system. This results in an increase in the Debye-Waller factor with increase in the Zn concentration rather than a systematic increase in the bond lengths.

  18. Bond lengths in Cd1-xZnxTe beyond linear laws revisited

    International Nuclear Information System (INIS)

    Koteski, V.; Haas, H.; Holub-Krappe, E.; Ivanovic, N.; Mahnke, H.-E.

    2004-01-01

    We have investigated the development of local bond lengths with composition in the Cd 1-x Zn x Te mixed system by measuring the fine structure in X-ray absorption (EXAFS) at all three constituent atoms. The bond strength is found to dominate over the averaging of the bulk so that the local bond length deviates only slightly from its natural value determined for the pure binary components ZnTe and CdTe, respectively. The deviations are significantly less than predicted by a simple radial force constant model for tetrahedrally co-ordinated binary systems, and the bond-length variation with concentration is significantly non-linear. For the second shell, bimodal anion-anion distances are found while the cation-cation distances can already be described by the virtual crystal approximation. In the diluted regime close to the end-point compounds, we have complemented our experimental work by ab initio calculations based on density functional theory with the WIEN97 program using the linearised augmented plane wave method. Equilibrium atomic lattice positions have been calculated for the substitutional isovalent metal atom in a 32-atom super cell, Zn in the CdTe lattice or Cd in the ZnTe lattice, respectively, yielding good agreement with the atomic distances as determined in our EXAFS experiments

  19. Length-scale effect due to periodic variation of geometrically necessary dislocation densities

    DEFF Research Database (Denmark)

    Oztop, M. S.; Niordson, Christian Frithiof; Kysar, J. W.

    2013-01-01

    Strain gradient plasticity theories have been successful in predicting qualitative aspects of the length scale effect, most notably the increase in yield strength and hardness as the size of the deforming volume decreases. However new experimental methodologies enabled by recent developments...... of high spatial resolution diffraction methods in a scanning electron microscope give a much more quantitative understanding of plastic deformation at small length scales. Specifically, geometrically necessary dislocation densities (GND) can now be measured and provide detailed information about...... the microstructure of deformed metals in addition to the size effect. Recent GND measurements have revealed a distribution of length scales that evolves within a metal undergoing plastic deformation. Furthermore, these experiments have shown an accumulation of GND densities in cell walls as well as a variation...

  20. Geometric structure of thin SiO xN y films on Si(100)

    Science.gov (United States)

    Behrens, K.-M.; Klinkenberg, E.-D.; Finster, J.; Meiwes-Broer, K.-H.

    1998-05-01

    Thin films of amorphous stoichometric SiO xN y are deposited on radiation-heated Si(100) by rapid thermal low-pressure chemical vapour deposition. We studied the whole range of possible compositions. In order to determine the geometric structure, we used EXAFS and photoelectron spectroscopy. Tetrahedrons constitute the short-range units with a central Si atom connected to N and O. The distribution of the possible tetrahedrons can be described by a mixture of the Random Bonding Model and the Random Mixture Model. For low oxygen contents x/( x+ y)≤0.3, the geometric structure of the film is almost the structure of a-Si 3N 4, with the oxygen preferably on top of Si-N 3 triangles. Higher oxygen contents induce changes in the bond lengths, bond angles and coordination numbers.

  1. Bond length effects during the dissociation of O2 on Ni(1 1 1)

    International Nuclear Information System (INIS)

    Shuttleworth, I.G.

    2015-01-01

    Graphical abstract: - Highlights: • The dissociation of O 2 on Ni(1 1 1) has been investigated using the Nudged Elastic Band (NEB) technique. • An exceptional correlation has been identified between the O/Ni bond order and the O 2 bond length for a series of sterically different reaction paths. • Direct magnetic phenomena accompany these processes suggesting further mechanisms for experimental control. - Abstract: The interaction between O 2 and Ni(1 1 1) has been investigated using spin-polarised density functional theory. A series of low activation energy (E A = 103–315 meV) reaction pathways corresponding to precursor and non-precursor mediated adsorption have been identified. It has been seen that a predominantly pathway-independent correlation exists between O−Ni bond order and the O 2 bond length. This correlation demonstrates that the O−O interaction predominantly determines the bonding of this system

  2. Bond-length fluctuations in the copper oxide superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Goodenough, John B [Texas Materials Institute, ETC 9.102, University of Texas at Austin, Austin, TX 78712 (United States)

    2003-02-26

    Superconductivity in the copper oxides occurs at a crossover from localized to itinerant electronic behaviour, a transition that is first order. A spinodal phase segregation is normally accomplished by atomic diffusion; but where it occurs at too low a temperature for atomic diffusion, it may be realized by cooperative atomic displacements. Locally cooperative, fluctuating atomic displacements may stabilize a distinguishable phase lying between a localized-electron phase and a Fermi-liquid phase; this intermediate phase exhibits quantum-critical-point behaviour with strong electron-lattice interactions making charge transport vibronic. Ordering of the bond-length fluctuations at lower temperatures would normally stabilize a charge-density wave (CDW), which suppresses superconductivity. It is argued that in the copper oxide superconductors, crossover occurs at an optimal doping concentration for the formation of ordered two-electron/two-hole bosonic bags of spin S = 0 in a matrix of localized spins; the correlation bags contain two holes in a linear cluster of four copper centres ordered within alternate Cu-O-Cu rows of a CuO{sub 2} sheet. This ordering is optimal at a hole concentration per Cu atom of p {approx} 1/6, but it is not static. Hybridization of the vibronic electrons with the phonons that define long-range order of the fluctuating (Cu-O) bond lengths creates barely itinerant, vibronic quasiparticles of heavy mass. The heavy itinerant vibrons form Cooper pairs having a coherence length of the dimension of the bosonic bags. It is the hybridization of electrons and phonons that, it is suggested, stabilizes the superconductive state relative to a CDW state. (topical review)

  3. 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

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

    International Nuclear Information System (INIS)

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

    2009-01-01

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

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

    NARCIS (Netherlands)

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

    2001-01-01

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

  6. Local electronic and geometrical structures of hydrogen-bonded complexes studied by soft X-ray spectroscopy

    International Nuclear Information System (INIS)

    Luo, Y.

    2004-01-01

    Full text: The hydrogen bond is one of the most important forms of intermolecular interactions. It occurs in all-important components of life. However, the electronic structures of hydrogen-bonded complexes in liquid phases have long been difficult to determine due to the lack of proper experimental techniques. In this talk, a recent joint theoretical and experimental effort to understand hydrogen bonding in liquid water and alcohol/water mixtures using synchrotron radiation based soft-X-ray spectroscopy will be presented. The complexity of the liquid systems has made it impossible to interpret the spectra with physical intuition alone. Theoretical simulations have thus played an essential role in understanding the spectra and providing valuable insights on the local geometrical and electronic structures of these liquids. Our study sheds light on a 40-year controversy over what kinds of molecular structures are formed in pure liquid methanol. It also suggests an explanation for the well-known puzzle of why alcohol and water do not mix completely: the system must balance nature's tendency toward greater disorder (entropy) with the molecules' tendency to form hydrogen bonds. The observation of electron sharing and broken hydrogen bonding local structures in liquid water will be presented. The possible use of X-ray spectroscopy to determinate the local arrangements of hydrogen-bonded nanostructures will also been discussed

  7. Geometric structure of percolation clusters.

    Science.gov (United States)

    Xu, Xiao; Wang, Junfeng; Zhou, Zongzheng; Garoni, Timothy M; Deng, Youjin

    2014-01-01

    We investigate the geometric properties of percolation clusters by studying square-lattice bond percolation on the torus. We show that the density of bridges and nonbridges both tend to 1/4 for large system sizes. Using Monte Carlo simulations, we study the probability that a given edge is not a bridge but has both its loop arcs in the same loop and find that it is governed by the two-arm exponent. We then classify bridges into two types: branches and junctions. A bridge is a branch iff at least one of the two clusters produced by its deletion is a tree. Starting from a percolation configuration and deleting the branches results in a leaf-free configuration, whereas, deleting all bridges produces a bridge-free configuration. Although branches account for ≈43% of all occupied bonds, we find that the fractal dimensions of the cluster size and hull length of leaf-free configurations are consistent with those for standard percolation configurations. By contrast, we find that the fractal dimensions of the cluster size and hull length of bridge-free configurations are given by the backbone and external perimeter dimensions, respectively. We estimate the backbone fractal dimension to be 1.643 36(10).

  8. Bond length contraction in Au nanocrystals formed by ion implantation into thin SiO2

    International Nuclear Information System (INIS)

    Kluth, P.; Johannessen, B.; Giraud, V.; Cheung, A.; Glover, C.J.; Azevedo, G. de M; Foran, G.J.; Ridgway, M.C.

    2004-01-01

    Au nanocrystals (NCs) fabricated by ion implantation into thin SiO 2 and annealing were investigated by means of extended x-ray absorption fine structure (EXAFS) spectroscopy and transmission electron microscopy. A bond length contraction was observed and can be explained by surface tension effects in a simple liquid-drop model. Such results are consistent with previous reports on nonembedded NCs implying a negligible influence of the SiO 2 matrix. Cumulant analysis of the EXAFS data suggests surface reconstruction or relaxation involving a further shortened bond length. A deviation from the octahedral closed shell structure is apparent for NCs of size 25 A

  9. Charge transfer and bond lengths in YBa2Cu3-xMxO6+y

    International Nuclear Information System (INIS)

    Jorgensen, J.D.; Rhyne, J.J.; Neumann, D.A.; Miceli, P.F.; Tarascon, J.M.; Greene, L.H.; Barboux, P.

    1989-01-01

    We discuss the effects of doping on the Cu chain sites in YBa 2 Cu 3-x M x O 6+y . The relationship between bond lengths obtained from neutron scattering and charge transfer is evaluated in terms of bond valence. In particular, it is concluded that removing an oxygen from the chains transfers one electron to the planes. 24 refs., 3 figs

  10. Studies of technetium chemistry. Pt.8. The regularities of the bond length and configuration of rhenium and technetium complexes in crystals

    International Nuclear Information System (INIS)

    Liu Guozheng; Liu Boli

    1995-01-01

    Some bond length regularities in MO 6 , MO-4, MX 5 α and MX 4 αβ moieties of technetium and rhenium compounds are summarized and rationalized by cavity model. The chemical properties of technetium and rhenium are so similar that their corresponding complexes have almost the same configuration and M-X bond lengths when they are in cavity-controlled state. Technetium and Rhenium combine preferably with N, O, F, S, Cl and Br when they are in higher oxidation states (>3), but preferably with P, Se etc. when they are in lower oxidation states ( 4 αβ is approximately constant; (2) the average M-X bond length of MX 6 varies moderately with the oxidation state of M; (3) the bond length of M-X trans to M-α in MX 5 α has a linear relationship with the angle

  11. 共价键长的变化规律及计算%Variation Rule of Covalent Bond Length and Its Calculation Method

    Institute of Scientific and Technical Information of China (English)

    徐永群; 陈年友

    2001-01-01

    研究了共价键长的变化规律,提出了两个影响键长的参数,即配位体的半径与中心原子半径之比Rratio和由中心原子组成的基团的拓扑指数F2,用BP神经网络法逼近了50个、预测了11个简单无机分子中非含氢原子键的键长,其计算误差基本上在2pm以内。%The variation rule of covalent bond lengths is investigated.Two parameters which influence covalent bond lengths are presented: the radius ratio of the ligand to the centre atom and the topological index of the group of centre atom.With BP neural networks, 50 bond lengths have been approached and other 11 bond lengths have been forecasted. Errors of calculated bond lengths is almost within 2pm.

  12. Bond-length strain in buried Ga1-xInxAs thin-alloy films grown coherently on InP(001)

    International Nuclear Information System (INIS)

    Woicik, J.C.; Gupta, J.A.; Watkins, S.P.; Crozier, E.D.

    1998-01-01

    The bond lengths in a series of strained, buried Ga 1-x In x As thin-alloy films grown coherently on InP(001) have been determined by high-resolution extended x-ray absorption fine-structure measurements. Comparison with a random-cluster calculation demonstrates that the external in-plane epitaxial strain imposed by pseudomorphic growth opposes the natural bond-length distortions due to alloying.copyright 1998 American Institute of Physics

  13. 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

  14. Doping and bond length contributions to Mn K-edge shift in La1 ...

    Indian Academy of Sciences (India)

    ... corresponds to the shift in the center of gravity of the unoccupied Mn 4-band contributing to the Mn K-absorption edge region. This correspondence is then used to separate the doping and size contributions to the edge shift due to variation in the number of electrons in valence band and Mn-O bond lengths, respectively, ...

  15. Multicomponent DFT study of geometrical H/D isotope effect on hydrogen-bonded organic conductor, κ-H3(Cat EDT-ST)2

    Science.gov (United States)

    Yamamoto, Kaichi; Kanematsu, Yusuke; Nagashima, Umpei; Ueda, Akira; Mori, Hatsumi; Tachikawa, Masanori

    2017-04-01

    We theoretically investigated a significant contraction of the hydrogen-bonding O⋯O distance upon H/D substitution in our recently developed purely organic crystals, κ-H3(Cat-EDT-ST)2 (H-ST) and its isotopologue κ-D3(Cat-EDT-ST)2 (D-ST), having π-electron systems coupled with hydrogen-bonding fluctuation. The origin of this geometrical H/D isotope effect was elucidated by using the multicomponent DFT method, which takes the H/D nuclear quantum effect into account. The optimized O⋯O distance in H-ST was found to be longer than that in D-ST due to the anharmonicity of the potential energy curve along the Osbnd H bond direction, which was in reasonable agreement with the experimental trend.

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

    Directory of Open Access Journals (Sweden)

    Jefferson Vinicius Bozelli

    2013-12-01

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

  17. Heteromolecular metal–organic interfaces: Electronic and structural fingerprints of chemical bonding

    International Nuclear Information System (INIS)

    Stadtmüller, Benjamin; Schröder, Sonja; Kumpf, Christian

    2015-01-01

    Highlights: • We present a study of molecular donor–acceptor blends adsorbed on Ag(1 1 1). • Geometric and electronic structure of blends and pristine phases are compared. • The surface bonding of the acceptor is strengthened, that of the donor weakened. • But counter intuitively, the acceptor (donor) bond length becomes larger (smaller). • This contradiction is resolved by a model based on charge transfer via the surface. - Abstract: Beside the fact that they attract highest interest in the field of organic electronics, heteromolecular structures adsorbed on metal surfaces, in particular donor–acceptor blends, became a popular field in fundamental science, possibly since some surprising and unexpected behaviors were found for such systems. One is the apparent breaking of a rather fundamental rule in chemistry, namely that stronger chemical bonds go along with shorter bond lengths, as it is, e.g., well-known for the sequence from single to triple bonds. In this review we summarize the results of heteromolecular monolayer structures adsorbed on Ag(1 1 1), which – regarding this rule – behave in a counterintuitive way. The charge acceptor moves away from the substrate while its electronic structure indicates a stronger chemical interaction, indicated by a shift of the formerly lowest unoccupied molecular orbital toward higher binding energies. The donor behaves in the opposite way, it gives away charge, hence, electronically the bonding to the surface becomes weaker, but at the same time it also approaches the surface. It looks as if the concordant link between electronic and geometric structure was broken. But both effects can be explained by a substrate-mediated charge transfer from the donor to the acceptor. The charge reorganization going along with this transfer is responsible for both, the lifting-up of the acceptor molecule and the filling of its LUMO, and also for the reversed effects at the donor molecules. In the end, both molecules

  18. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    2013-09-01

    In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

  19. Raman spectroscopic determination of the length, strength, compressibility, Debye temperature, elasticity, and force constant of the C-C bond in graphene.

    Science.gov (United States)

    Yang, X X; Li, J W; Zhou, Z F; Wang, Y; Yang, L W; Zheng, W T; Sun, Chang Q

    2012-01-21

    From the perspective of bond relaxation and bond vibration, we have formulated the Raman phonon relaxation of graphene, under the stimuli of the number-of-layers, the uni-axial strain, the pressure, and the temperature, in terms of the response of the length and strength of the representative bond of the entire specimen to the applied stimuli. Theoretical unification of the measurements clarifies that: (i) the opposite trends of the Raman shifts, which are due to the number-of-layers reduction, of the G-peak shift and arises from the vibration of a pair of atoms, while the D- and the 2D-peak shifts involve the z-neighbor of a specific atom; (ii) the tensile strain-induced phonon softening and phonon-band splitting arise from the asymmetric response of the C(3v) bond geometry to the C(2v) uni-axial bond elongation; (iii) the thermal softening of the phonons originates from bond expansion and weakening; and (iv) the pressure stiffening of the phonons results from bond compression and work hardening. Reproduction of the measurements has led to quantitative information about the referential frequencies from which the Raman frequencies shift as well as the length, energy, force constant, Debye temperature, compressibility and elastic modulus of the C-C bond in graphene, which is of instrumental importance in the understanding of the unusual behavior of graphene.

  20. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    2014-06-01

    In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

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

    Science.gov (United States)

    Stinson, Craig A; Xia, Yu

    2016-06-21

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

  2. Non-destructive testing of full-length bonded rock bolts based on HHT signal analysis

    Science.gov (United States)

    Shi, Z. M.; Liu, L.; Peng, M.; Liu, C. C.; Tao, F. J.; Liu, C. S.

    2018-04-01

    Full-length bonded rock bolts are commonly used in mining, tunneling and slope engineering because of their simple design and resistance to corrosion. However, the length of a rock bolt and grouting quality do not often meet the required design standards in practice because of the concealment and complexity of bolt construction. Non-destructive testing is preferred when testing a rock bolt's quality because of the convenience, low cost and wide detection range. In this paper, a signal analysis method for the non-destructive sound wave testing of full-length bonded rock bolts is presented, which is based on the Hilbert-Huang transform (HHT). First, we introduce the HHT analysis method to calculate the bolt length and identify defect locations based on sound wave reflection test signals, which includes decomposing the test signal via empirical mode decomposition (EMD), selecting the intrinsic mode functions (IMF) using the Pearson Correlation Index (PCI) and calculating the instantaneous phase and frequency via the Hilbert transform (HT). Second, six model tests are conducted using different grouting defects and bolt protruding lengths to verify the effectiveness of the HHT analysis method. Lastly, the influence of the bolt protruding length on the test signal, identification of multiple reflections from defects, bolt end and protruding end, and mode mixing from EMD are discussed. The HHT analysis method can identify the bolt length and grouting defect locations from signals that contain noise at multiple reflected interfaces. The reflection from the long protruding end creates an irregular test signal with many frequency peaks on the spectrum. The reflections from defects barely change the original signal because they are low energy, which cannot be adequately resolved using existing methods. The HHT analysis method can identify reflections from the long protruding end of the bolt and multiple reflections from grouting defects based on mutations in the instantaneous

  3. Interplay between Peptide Bond Geometrical Parameters in Nonglobular Structural Contexts

    OpenAIRE

    Esposito, Luciana; Balasco, Nicole; De Simone, Alfonso; Berisio, Rita; Vitagliano, Luigi

    2013-01-01

    Several investigations performed in the last two decades have unveiled that geometrical parameters of protein backbone show a remarkable variability. Although these studies have provided interesting insights into one of the basic aspects of protein structure, they have been conducted on globular and water-soluble proteins. We report here a detailed analysis of backbone geometrical parameters in nonglobular proteins/peptides. We considered membrane proteins and two distinct fibrous systems (am...

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

    Science.gov (United States)

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

    2015-05-06

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

  5. Dirac-Fock-Slater calculations on the geometric and electronic structure of neutral and multiply charged C60 fullerenes

    International Nuclear Information System (INIS)

    Bastug, T.; Kuerpick, P.; Meyer, J.; Sepp, W.; Fricke, B.; Rosen, A.

    1997-01-01

    Using a self-consistent relativistic molecular Dirac-Fock-Slater method we have determined the geometric structures and ionization energies of C 60 x t (x=0 endash 7). The lengths of the bonds for the pentagonal edge (single bonds) and the bonds shared by hexagonal rings (double bonds) are found to increase as a function of charge state with an expansion of the cage. The binding energy per atom of C 60 x t (x=0 endash 7) shows a quadratic dependence on the charge state of the C 60 cluster and an extrapolation to higher charge states reveals that C 60 x t should still be bound up to x=13. Charging of the clusters are analyzed using a classical capacitance model and compared with results from other calculations. Calculated ionization potentials are found to increase linearly with the charge while the available experimental data with comparatively big uncertainties indicate a small quadratic dependence. copyright 1997 The American Physical Society

  6. Bond-Slip Relationship for CFRP Sheets Externally Bonded to Concrete under Cyclic Loading.

    Science.gov (United States)

    Li, Ke; Cao, Shuangyin; Yang, Yue; Zhu, Juntao

    2018-02-26

    The objective of this paper was to explore the bond-slip relationship between carbon fiber-reinforced polymer (CFRP) sheets and concrete under cyclic loading through experimental and analytical approaches. Modified beam tests were performed in order to gain insight into the bond-slip relationship under static and cyclic loading. The test variables are the CFRP-to-concrete width ratio, and the bond length of the CFRP sheets. An analysis of the test results in this paper and existing test results indicated that the slope of the ascending segment of the bond-slip curve decreased with an increase in the number of load cycles, but the slip corresponding to the maximum shear stress was almost invariable as the number of load cycles increased. In addition, the rate of reduction in the slope of the ascending range of the bond-slip curve during cyclic loading decreased as the concrete strength increased, and increased as the load level or CFRP-to-concrete width ratio enhanced. However, these were not affected by variations in bond length if the residual bond length was longer than the effective bond length. A bilinear bond-slip model for CFRP sheets that are externally bonded to concrete under cyclic loading, which considered the effects of the cyclic load level, concrete strength, and CFRP-to-concrete ratio, was developed based on the existing static bond-slip model. The accuracy of this proposed model was verified by a comparison between this proposed model and test results.

  7. Tuning the electronic properties by width and length modifications of narrow-diameter carbon nanotubes for nanomedicine

    KAUST Repository

    Poater, Albert; Saliner, Ana Gallegos; Cavallo, Luigi; Poch, Manel P.; Solà , Miquel; Worth, Andrew P.

    2012-01-01

    The distinctive characteristics of nanoparticles, resulting from properties that arise at the nano-scale, underlie their potential applications in the biomedical sector. However, the very same characteristics also result in widespread concerns about the potentially toxic effects of nanoparticles. Given the large number of nanoparticles that are being developed for possible biomedical use, there is a need to develop rapid screening methods based on in silico methods. This study illustrates the application of conceptual Density Functional Theory (DFT) to some carbon nanotubes (CNTs) optimized by means of static DFT calculations. The computational efforts are focused on the geometry of a family of packed narrow-diameter carbon nanotubes (CNTs) formed by units from four to twelve carbons evaluating the strength of the C-C bonds by means of Mayer Bond Orders (MBO). Thus, width and length are geometrical features that might be used to tune the electronic properties of the CNTs. At infinite length, partial semi-conductor characteristics are expected. © 2012 Bentham Science Publishers.

  8. Tuning the electronic properties by width and length modifications of narrow-diameter carbon nanotubes for nanomedicine

    KAUST Repository

    Poater, Albert

    2012-10-01

    The distinctive characteristics of nanoparticles, resulting from properties that arise at the nano-scale, underlie their potential applications in the biomedical sector. However, the very same characteristics also result in widespread concerns about the potentially toxic effects of nanoparticles. Given the large number of nanoparticles that are being developed for possible biomedical use, there is a need to develop rapid screening methods based on in silico methods. This study illustrates the application of conceptual Density Functional Theory (DFT) to some carbon nanotubes (CNTs) optimized by means of static DFT calculations. The computational efforts are focused on the geometry of a family of packed narrow-diameter carbon nanotubes (CNTs) formed by units from four to twelve carbons evaluating the strength of the C-C bonds by means of Mayer Bond Orders (MBO). Thus, width and length are geometrical features that might be used to tune the electronic properties of the CNTs. At infinite length, partial semi-conductor characteristics are expected. © 2012 Bentham Science Publishers.

  9. The chemical bond as an emergent phenomenon.

    Science.gov (United States)

    Golden, Jon C; Ho, Vinh; Lubchenko, Vassiliy

    2017-05-07

    We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that the symmetry breaking is controlled by density and electronegativity variation. We show that the bond order changes with bond deformation but in a step-like fashion, regions of near constancy separated by electronic localization transitions. These will often cause displacive transitions as well so that the bond strength, order, and length are established self-consistently. We further argue on the inherent relation of the covalent, closed-shell, and multi-center interactions with ionic and metallic bonding. All of these interactions can be viewed as distinct sectors on a phase diagram with density and electronegativity variation as control variables; the ionic and covalent/secondary sectors are associated with on-site and bond-order charge density wave, respectively, the metallic sector with an electronic fluid. While displaying a contiguity at low densities, the metallic and ionic interactions represent distinct phases separated by discontinuous transitions at sufficiently high densities. Multi-center interactions emerge as a hybrid of the metallic and ionic bond that results from spatial coexistence of delocalized and localized electrons. In the present description, the issue of the stability of a compound is that of the mutual miscibility of electronic fluids with distinct degrees of electron localization, supra-atomic ordering in complex inorganic compounds coming about naturally. The notions of electronic localization advanced hereby suggest a high throughput, automated procedure for screening candidate compounds and structures with regard to stability, without the need for computationally costly geometric optimization.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  11. Effect of quantum nuclear motion on hydrogen bonding

    Science.gov (United States)

    McKenzie, Ross H.; Bekker, Christiaan; Athokpam, Bijyalaxmi; Ramesh, Sai G.

    2014-05-01

    This work considers how the properties of hydrogen bonded complexes, X-H⋯Y, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor (X) and acceptor (Y) have the same proton affinity, is carried out. For quantitative comparisons, a parametrization specific to the O-H⋯O complexes is used. The vibrational energy levels of the one-dimensional ground state adiabatic potential of the model are used to make quantitative comparisons with a vast body of condensed phase data, spanning a donor-acceptor separation (R) range of about 2.4 - 3.0 Å, i.e., from strong to weak hydrogen bonds. The position of the proton (which determines the X-H bond length) and its longitudinal vibrational frequency, along with the isotope effects in both are described quantitatively. An analysis of the secondary geometric isotope effect, using a simple extension of the two-state model, yields an improved agreement of the predicted variation with R of frequency isotope effects. The role of bending modes is also considered: their quantum effects compete with those of the stretching mode for weak to moderate H-bond strengths. In spite of the economy in the parametrization of the model used, it offers key insights into the defining features of H-bonds, and semi-quantitatively captures several trends.

  12. Effect of quantum nuclear motion on hydrogen bonding

    International Nuclear Information System (INIS)

    McKenzie, Ross H.; Bekker, Christiaan; Athokpam, Bijyalaxmi; Ramesh, Sai G.

    2014-01-01

    This work considers how the properties of hydrogen bonded complexes, X–H⋯Y, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor (X) and acceptor (Y) have the same proton affinity, is carried out. For quantitative comparisons, a parametrization specific to the O–H⋯O complexes is used. The vibrational energy levels of the one-dimensional ground state adiabatic potential of the model are used to make quantitative comparisons with a vast body of condensed phase data, spanning a donor-acceptor separation (R) range of about 2.4 − 3.0 Å, i.e., from strong to weak hydrogen bonds. The position of the proton (which determines the X–H bond length) and its longitudinal vibrational frequency, along with the isotope effects in both are described quantitatively. An analysis of the secondary geometric isotope effect, using a simple extension of the two-state model, yields an improved agreement of the predicted variation with R of frequency isotope effects. The role of bending modes is also considered: their quantum effects compete with those of the stretching mode for weak to moderate H-bond strengths. In spite of the economy in the parametrization of the model used, it offers key insights into the defining features of H-bonds, and semi-quantitatively captures several trends

  13. Raman spectroscopy of supported chromium oxide catalysts : determination of chromium-oxygen bond distances and bond orders

    NARCIS (Netherlands)

    Weckhuysen, B.M.; Wachs, I.E.

    1996-01-01

    An empirical correlation is described for relating Raman stretching frequencies of chromium—oxygen (Cr—O) bonds to their bond lengths in chromium oxide reference compounds. An exponential fit of crystallographically determined Cr—O bond lengths to Cr—O Raman symmetric stretching frequencies

  14. Short hydrogen bonds in the catalytic mechanism of serine proteases

    Directory of Open Access Journals (Sweden)

    VLADIMIR LESKOVAC

    2008-04-01

    Full Text Available The survey of crystallographic data from the Protein Data Bank for 37 structures of trypsin and other serine proteases at a resolution of 0.78–1.28 Å revealed the presence of hydrogen bonds in the active site of the enzymes, which are formed between the catalytic histidine and aspartate residues and are on average 2.7 Å long. This is the typical bond length for normal hydrogen bonds. The geometric properties of the hydrogen bonds in the active site indicate that the H atom is not centered between the heteroatoms of the catalytic histidine and aspartate residues in the active site. Taken together, these findings exclude the possibility that short “low-barrier” hydrogen bonds are formed in the ground state structure of the active sites examined in this work. Some time ago, it was suggested by Cleland that the “low-barrier hydrogen bond” hypothesis is operative in the catalytic mechanism of serine proteases, and requires the presence of short hydrogen bonds around 2.4 Å long in the active site, with the H atom centered between the catalytic heteroatoms. The conclusions drawn from this work do not exclude the validity of the “low-barrier hydrogen bond” hypothesis at all, but they merely do not support it in this particular case, with this particular class of enzymes.

  15. Models for mean bonding length, melting point and lattice thermal expansion of nanoparticle materials

    International Nuclear Information System (INIS)

    Omar, M.S.

    2012-01-01

    Graphical abstract: Three models are derived to explain the nanoparticles size dependence of mean bonding length, melting temperature and lattice thermal expansion applied on Sn, Si and Au. The following figures are shown as an example for Sn nanoparticles indicates hilly applicable models for nanoparticles radius larger than 3 nm. Highlights: ► A model for a size dependent mean bonding length is derived. ► The size dependent melting point of nanoparticles is modified. ► The bulk model for lattice thermal expansion is successfully used on nanoparticles. -- Abstract: A model, based on the ratio number of surface atoms to that of its internal, is derived to calculate the size dependence of lattice volume of nanoscaled materials. The model is applied to Si, Sn and Au nanoparticles. For Si, that the lattice volume is increases from 20 Å 3 for bulk to 57 Å 3 for a 2 nm size nanocrystals. A model, for calculating melting point of nanoscaled materials, is modified by considering the effect of lattice volume. A good approach of calculating size-dependent melting point begins from the bulk state down to about 2 nm diameter nanoparticle. Both values of lattice volume and melting point obtained for nanosized materials are used to calculate lattice thermal expansion by using a formula applicable for tetrahedral semiconductors. Results for Si, change from 3.7 × 10 −6 K −1 for a bulk crystal down to a minimum value of 0.1 × 10 −6 K −1 for a 6 nm diameter nanoparticle.

  16. Models for mean bonding length, melting point and lattice thermal expansion of nanoparticle materials

    Energy Technology Data Exchange (ETDEWEB)

    Omar, M.S., E-mail: dr_m_s_omar@yahoo.com [Department of Physics, College of Science, University of Salahaddin-Erbil, Arbil, Kurdistan (Iraq)

    2012-11-15

    Graphical abstract: Three models are derived to explain the nanoparticles size dependence of mean bonding length, melting temperature and lattice thermal expansion applied on Sn, Si and Au. The following figures are shown as an example for Sn nanoparticles indicates hilly applicable models for nanoparticles radius larger than 3 nm. Highlights: ► A model for a size dependent mean bonding length is derived. ► The size dependent melting point of nanoparticles is modified. ► The bulk model for lattice thermal expansion is successfully used on nanoparticles. -- Abstract: A model, based on the ratio number of surface atoms to that of its internal, is derived to calculate the size dependence of lattice volume of nanoscaled materials. The model is applied to Si, Sn and Au nanoparticles. For Si, that the lattice volume is increases from 20 Å{sup 3} for bulk to 57 Å{sup 3} for a 2 nm size nanocrystals. A model, for calculating melting point of nanoscaled materials, is modified by considering the effect of lattice volume. A good approach of calculating size-dependent melting point begins from the bulk state down to about 2 nm diameter nanoparticle. Both values of lattice volume and melting point obtained for nanosized materials are used to calculate lattice thermal expansion by using a formula applicable for tetrahedral semiconductors. Results for Si, change from 3.7 × 10{sup −6} K{sup −1} for a bulk crystal down to a minimum value of 0.1 × 10{sup −6} K{sup −1} for a 6 nm diameter nanoparticle.

  17. 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.

  18. Performance of quantum Monte Carlo for calculating molecular bond lengths

    Energy Technology Data Exchange (ETDEWEB)

    Cleland, Deidre M., E-mail: deidre.cleland@csiro.au; Per, Manolo C., E-mail: manolo.per@csiro.au [CSIRO Virtual Nanoscience Laboratory, 343 Royal Parade, Parkville, Victoria 3052 (Australia)

    2016-03-28

    This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF. The most accurate MAD of 3 ± 2 × 10{sup −3} Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10{sup −3} Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.

  19. Theoretical Characterization of Hydrogen Bonding Interactions ...

    Indian Academy of Sciences (India)

    The highest stabilization results in case of (H2N)CHO as hydrogen bond acceptor. The variation of the substituents at –OH functional group also influences the strength of hydrogen bond; nearly all the substituents increase the stabilization energy relative to HOH. The analysis of geometrical parameters; proton affinities, ...

  20. 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

  1. 1 mil gold bond wire study.

    Energy Technology Data Exchange (ETDEWEB)

    Huff, Johnathon; McLean, Michael B.; Jenkins, Mark W.; Rutherford, Brian Milne

    2013-05-01

    In microcircuit fabrication, the diameter and length of a bond wire have been shown to both affect the current versus fusing time ratio of a bond wire as well as the gap length of the fused wire. This study investigated the impact of current level on the time-to-open and gap length of 1 mil by 60 mil gold bond wires. During the experiments, constant current was provided for a control set of bond wires for 250ms, 410ms and until the wire fused; non-destructively pull-tested wires for 250ms; and notched wires. The key findings were that as the current increases, the gap length increases and 73% of the bond wires will fuse at 1.8A, and 100% of the wires fuse at 1.9A within 60ms. Due to the limited scope of experiments and limited data analyzed, further investigation is encouraged to confirm these observations.

  2. Inhibition of nuclear T3 binding by fatty acids: dependence on chain length, unsaturated bonds, cis-trans configuration and esterification

    NARCIS (Netherlands)

    Wiersinga, W. M.; Platvoet-ter Schiphorst, M.

    1990-01-01

    1. Fatty acids have the capacity for inhibition of nuclear T3 binding (INB). The present studies were undertaken to describe the INB-activity of fatty acids as a function of chain length, unsaturated bonds, cis-trans configuration, and esterification. 2. Isolated rat liver nuclei were incubated with

  3. Geometrical criteria versus quantum chemical criteria for assessment of intramolecular hydrogen bond (IMHB) interaction: A computational comparison into the effect of chlorine substitution on IMHB of salicylic acid in its lowest energy ground state conformer

    Energy Technology Data Exchange (ETDEWEB)

    Paul, Bijan Kumar [Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Calcutta 700009 (India); Guchhait, Nikhil, E-mail: nikhil.guchhait@rediffmail.com [Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Calcutta 700009 (India)

    2013-02-01

    Highlights: ► Intramolecular hydrogen bonding (IMHB) in salicylic acid and its chloro derivatives. ► A complex effect of +R and −I effect of chlorine substituents on IMHB energy. ► Interplay between IMHB energy and aromaticity. ► Directional nature of IMHB from quantum chemical assessment. ► Quantum chemical treatment vs. geometrical criteria to assess weak interaction. - Abstract: Density functional theory based computational study has been performed to characterize intramolecular hydrogen bonding (IMHB) interaction in a series of salicylic acid derivatives varying in chlorine substitution on the benzene ring. The molecular systems studied are salicylic acid, 5-chlorosalicylic acid, 3,5-dichlorosalicylic acid and 3,5,6-tricholorosalicylic acid. Major emphasis is rendered on the analysis of IMHB interaction by calculation of electron density ρ(r) and Laplacian ∇{sup 2}ρ(r) at the bond critical point using atoms-in-molecule theory. Topological features, energy densities based on ρ(r) through perturbing the intramolecular H-bond distances suggest that at equilibrium geometry the IMHB interaction develops certain characteristics typical of covalent interaction. The interplay between aromaticity and resonance-assisted hydrogen bonding (RAHB) is discussed using both geometrical and magnetic criteria as the descriptors of aromaticity. The optimized geometry features, molecular electrostatic potential map analysis are also found to produce a consensus view in relation with the formation of RAHB in these systems.

  4. Geometrical criteria versus quantum chemical criteria for assessment of intramolecular hydrogen bond (IMHB) interaction: A computational comparison into the effect of chlorine substitution on IMHB of salicylic acid in its lowest energy ground state conformer

    International Nuclear Information System (INIS)

    Paul, Bijan Kumar; Guchhait, Nikhil

    2013-01-01

    Highlights: ► Intramolecular hydrogen bonding (IMHB) in salicylic acid and its chloro derivatives. ► A complex effect of +R and −I effect of chlorine substituents on IMHB energy. ► Interplay between IMHB energy and aromaticity. ► Directional nature of IMHB from quantum chemical assessment. ► Quantum chemical treatment vs. geometrical criteria to assess weak interaction. - Abstract: Density functional theory based computational study has been performed to characterize intramolecular hydrogen bonding (IMHB) interaction in a series of salicylic acid derivatives varying in chlorine substitution on the benzene ring. The molecular systems studied are salicylic acid, 5-chlorosalicylic acid, 3,5-dichlorosalicylic acid and 3,5,6-tricholorosalicylic acid. Major emphasis is rendered on the analysis of IMHB interaction by calculation of electron density ρ(r) and Laplacian ∇ 2 ρ(r) at the bond critical point using atoms-in-molecule theory. Topological features, energy densities based on ρ(r) through perturbing the intramolecular H-bond distances suggest that at equilibrium geometry the IMHB interaction develops certain characteristics typical of covalent interaction. The interplay between aromaticity and resonance-assisted hydrogen bonding (RAHB) is discussed using both geometrical and magnetic criteria as the descriptors of aromaticity. The optimized geometry features, molecular electrostatic potential map analysis are also found to produce a consensus view in relation with the formation of RAHB in these systems

  5. Geant4.10 simulation of geometric model for metaphase chromosome

    Energy Technology Data Exchange (ETDEWEB)

    Rafat-Motavalli, L., E-mail: rafat@um.ac.ir; Miri-Hakimabad, H.; Bakhtiyari, E.

    2016-04-01

    In this paper, a geometric model of metaphase chromosome is explained. The model is constructed according to the packing ratio and dimension of the structure from nucleosome up to chromosome. A B-DNA base pair is used to construct 200 base pairs of nucleosomes. Each chromatin fiber loop, which is the unit of repeat, has 49,200 bp. This geometry is entered in Geant4.10 Monte Carlo simulation toolkit and can be extended to the whole metaphase chromosomes and any application in which a DNA geometrical model is needed. The chromosome base pairs, chromosome length, and relative length of chromosomes are calculated. The calculated relative length is compared to the relative length of human chromosomes.

  6. Geant4.10 simulation of geometric model for metaphase chromosome

    International Nuclear Information System (INIS)

    Rafat-Motavalli, L.; Miri-Hakimabad, H.; Bakhtiyari, E.

    2016-01-01

    In this paper, a geometric model of metaphase chromosome is explained. The model is constructed according to the packing ratio and dimension of the structure from nucleosome up to chromosome. A B-DNA base pair is used to construct 200 base pairs of nucleosomes. Each chromatin fiber loop, which is the unit of repeat, has 49,200 bp. This geometry is entered in Geant4.10 Monte Carlo simulation toolkit and can be extended to the whole metaphase chromosomes and any application in which a DNA geometrical model is needed. The chromosome base pairs, chromosome length, and relative length of chromosomes are calculated. The calculated relative length is compared to the relative length of human chromosomes.

  7. 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.

  8. Supramolecular structures in N-isonicotinoyl arylaldehydehydrazones: multiple hydrogen-bonding modes in series of geometric isomers.

    Science.gov (United States)

    Wardell, Solange M S V; de Souza, Marcus V N; Wardell, James L; Low, John N; Glidewell, Christopher

    2007-12-01

    Sixteen N-isonicotinoyl arylaldehydehydrazones, NC(5)H(4)CONHN=CHC(6)H(4)R, have been studied and the structures of 14 of them have been determined, including the unsubstituted parent compound with R = H, and the complete sets of 2-, 3- and 4-substituted geometric isomers for R = F, Br and OMe, and two of the three isomers for R = Cl and OEt. The 2-chloro and 3-chloro derivatives are isostructural with the corresponding bromo isomers, and all compounds contain trans amide groups apart from the isostructural pair where R = 2-Cl and 2-Br, which contain cis amide groups. The structures exhibit a wide range of direction-specific intermolecular interactions, including eight types of hydrogen bonds, N-H...N, N-H...O, O-H...O, O-H...N, C-H...N, C-H...O, C-H...pi(arene) and C-H...pi(pyridyl), as well as pi...pi stacking interactions. The structures exhibit a very broad range of combinations of these interactions: the resulting hydrogen-bonded supramolecular structures range from one-dimensional when R = 2-F, 2-OMe or 2-OEt, via two-dimensional when R = 4-F, 3-Cl, 3-Br, 4-OMe or 3-OEt, to three-dimensional when R = H, 3-F, 2-Cl, 2-Br, 4-Br or 3-OMe. Minor changes in either the identity of the substituent or its location can lead to substantial changes in the pattern of supramolecular aggregation, posing significant problems of predictability. The new structures are compared with the recently published structures of the isomeric series having R = NO(2), with several monosubstituted analogues containing 2-pyridyl or 3-pyridyl units rather than 4-pyridyl, and with a number of examples having two or three substituents in the aryl ring: some 30 structures in all are discussed.

  9. Determination by vibrational spectra of the strength and the bond length of atoms U and O in uranyl complexes

    International Nuclear Information System (INIS)

    Rodriguez S, A.; Martinez Q, E.

    1996-01-01

    The vibrational spectra of different uranyl compounds were studied. The wave number was related to the harmonic oscillator model and to the mathematical expression of Badger as modified by Jones, to determine the strength and the bond length of atoms U and O in UO 2 2+ . A mathematical simplification develop by us is proposed and its results compared with values obtained by other methods. (Author)

  10. σ-Bond Electron Delocalization in Oligosilanes as Function of Substitution Pattern, Chain Length, and Spatial Orientation

    Directory of Open Access Journals (Sweden)

    Johann Hlina

    2016-08-01

    Full Text Available Polysilanes are known to exhibit the interesting property of σ-bond electron delocalization. By employing optical spectroscopy (UV-vis, it is possible to judge the degree of delocalization and also differentiate parts of the molecules which are conjugated or not. The current study compares oligosilanes of similar chain length but different substitution pattern. The size of the substituents determines the spatial orientation of the main chain and also controls the conformational flexibility. The chemical nature of the substituents affects the orbital energies of the molecules and thus the positions of the absorption bands.

  11. Luminosity geometric reduction factor from colliding bunches with different lengths

    Energy Technology Data Exchange (ETDEWEB)

    Verdu-Andres, S. [Brookhaven National Lab. (BNL), Upton, NY (United States)

    2017-09-29

    In the interaction point of the future electron-Ion collider eRHIC, the electron beam bunches are at least one order of magnitude shorter than the proton beam bunches. With the introduction of a crossing angle, the actual number of collisions resulting from the bunch collision gets reduced. Here we derive the expression for the luminosity geometric reduction factor when the bunches of the two incoming beams are not equal.

  12. Geometrical changes during the internal rotation in ethane

    NARCIS (Netherlands)

    Monkhorst, H. J.

    Theoretical and experimental indications are presented that the predominant geometrical change during the internal rotation in ethane is a stretching of the CC bond by about 1%. going from the staggered to the eclipsed conformation. This suggests that the rotation barrier is primarily caused by the

  13. Bonding in [CuNRR′]4 type clusters

    Institute of Scientific and Technical Information of China (English)

    WANG Bingwu; XU Guangxian; CHEN Zhida

    2004-01-01

    Many polynuclear Cu(I) compounds have been synthesized, but the problem whether there is direct or no direct Cu-Cu bonding in these compounds is not clear. The electronic structure of [CuNRR′]4 type clusters was investigated by using density functional methods. The results of geometrical optimization are in good agreement with experiment, and the localization of MO's shows that there are four Cu-Cu ( bonds to form the square Cu4 ring in addition to the four bridging Cu-N-Cu bonds. A concept of the covalence of molecular fragments is proposed to describe the bonding in these clusters.

  14. A geometric framework for evaluating rare variant tests of association.

    Science.gov (United States)

    Liu, Keli; Fast, Shannon; Zawistowski, Matthew; Tintle, Nathan L

    2013-05-01

    The wave of next-generation sequencing data has arrived. However, many questions still remain about how to best analyze sequence data, particularly the contribution of rare genetic variants to human disease. Numerous statistical methods have been proposed to aggregate association signals across multiple rare variant sites in an effort to increase statistical power; however, the precise relation between the tests is often not well understood. We present a geometric representation for rare variant data in which rare allele counts in case and control samples are treated as vectors in Euclidean space. The geometric framework facilitates a rigorous classification of existing rare variant tests into two broad categories: tests for a difference in the lengths of the case and control vectors, and joint tests for a difference in either the lengths or angles of the two vectors. We demonstrate that genetic architecture of a trait, including the number and frequency of risk alleles, directly relates to the behavior of the length and joint tests. Hence, the geometric framework allows prediction of which tests will perform best under different disease models. Furthermore, the structure of the geometric framework immediately suggests additional classes and types of rare variant tests. We consider two general classes of tests which show robustness to noncausal and protective variants. The geometric framework introduces a novel and unique method to assess current rare variant methodology and provides guidelines for both applied and theoretical researchers. © 2013 Wiley Periodicals, Inc.

  15. Origin of the X-Hal (Hal ) Cl, Br) Bond-Length Change in the Halogen-Bonded Complexes

    Czech Academy of Sciences Publication Activity Database

    Wang, Weizhou; Hobza, Pavel

    2008-01-01

    Roč. 112, č. 17 (2008), s. 4114-4119 ISSN 1089-5639 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510 Institutional research plan: CEZ:AV0Z40550506 Keywords : hal ogen bonded complexes * MP2(full)/6-311++G(d,p) method * natural bond orbital analysis Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.871, year: 2008

  16. Crystallochemistry of rhenium compounds with metal-metal bonds

    International Nuclear Information System (INIS)

    Koz'min, P.A.; Surazhskaya, M.D.

    1980-01-01

    A review is presented including a brief description of atomic structure of 59 coordination rhenium compounds with metal-metal bond. The most important bond lengths and valent angles are presented for each compound. The dependence of rhenium-rhenium bond length on its multiplicity is discussed and possible causes of deviations from this dependence (namely, axial ligand presence, steric repulsion of ligands) are considered. On the basis of qualitative comparison of electronegativity of ligands in dimer compounds with quarternary bond of rhenium-rhenium a supposition is made on the influence of formal charge of atomic group and summary electro-negativity of ligands on the possibility of the metal-metal bond formation

  17. Utilisation of an eta(3)-allyl hydride complex, formed by UV irradiation, as a controlled source of 16-electron (eta(5)-C(5)Me(5))Rh(CH(2)[double bond, length as m-dash]CHMe).

    Science.gov (United States)

    Sexton, Catherine J; López-Serrano, Joaquín; Lledós, Agustí; Duckett, Simon B

    2008-10-21

    Low temperature UV irradiation of solutions of (eta(5)-C(5)Me(5))Rh(CH(2)[double bond, length as m-dash]CHMe)(2) yields (eta(5)-C(5)Me(5))Rh(eta(3)-CH(2)CHCH(2))(H), which provides controlled access to the 16-electron fragment (eta(5)-C(5)Me(5))Rh(CH(2)[double bond, length as m-dash]CHMe).

  18. A new approach to estimate the geometrical factors, solid angle approximation, geometrical efficiency and their use in basic interaction cross section measurements

    CERN Document Server

    Rao, D V; Brunetti, A; Gigante, G E; Takeda, T; Itai, Y; Akatsuka, T

    2002-01-01

    A new approach is developed to estimate the geometrical factors, solid angle approximation and geometrical efficiency for a system with experimental arrangements using X-ray tube and secondary target as an excitation source in order to produce the nearly monoenergetic K alpha radiation to excite the sample. The variation of the solid angle is studied by changing the radius and length of the collimators towards and away from the source and sample. From these values the variation of the total solid angle and geometrical efficiency is deduced and the optimum value is used for the experimental work. (authors)

  19. A new approach to estimate the geometrical factors, solid angle approximation, geometrical efficiency and their use in basic interaction cross section measurements

    Energy Technology Data Exchange (ETDEWEB)

    Rao, D.V.; Cesareo, R.; Brunetti, A. [Sassari University, Istituto di Matematica e Fisica (Italy); Gigante, G.E. [Roma Universita, Dipt. di Fisica (Italy); Takeda, T.; Itai, Y. [Tsukuba Univ., Ibaraki (Japan). Inst. of Clinical Medicine; Akatsuka, T. [Yamagata Univ., Yonezawa (Japan). Faculty of Engineering

    2002-10-01

    A new approach is developed to estimate the geometrical factors, solid angle approximation and geometrical efficiency for a system with experimental arrangements using X-ray tube and secondary target as an excitation source in order to produce the nearly monoenergetic K{alpha} radiation to excite the sample. The variation of the solid angle is studied by changing the radius and length of the collimators towards and away from the source and sample. From these values the variation of the total solid angle and geometrical efficiency is deduced and the optimum value is used for the experimental work. (authors)

  20. A new approach to estimate the geometrical factors, solid angle approximation, geometrical efficiency and their use in basic interaction cross section measurements

    Science.gov (United States)

    Rao, D. V.; Cesareo, R.; Brunetti, A.; Gigante, G. E.; Takeda, T.; Itai, Y.; Akatsuka, T.

    2002-10-01

    A new approach is developed to estimate the geometrical factors, solid angle approximation and geometrical efficiency for a system with experimental arrangements using X-ray tube and secondary target as an excitation source in order to produce the nearly monoenergetic Kα radiation to excite the sample. The variation of the solid angle is studied by changing the radius and length of the collimators towards and away from the source and sample. From these values the variation of the total solid angle and geometrical efficiency is deduced and the optimum value is used for the experimental work.

  1. Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water

    Science.gov (United States)

    Zhovtobriukh, Iurii; Besley, Nicholas A.; Fransson, Thomas; Nilsson, Anders; Pettersson, Lars G. M.

    2018-04-01

    The connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b1) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterized by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) and for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.

  2. Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water.

    Science.gov (United States)

    Zhovtobriukh, Iurii; Besley, Nicholas A; Fransson, Thomas; Nilsson, Anders; Pettersson, Lars G M

    2018-04-14

    The connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b 1 ) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterized by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b 1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b 1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b 1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) and for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.

  3. Engineering a disulfide bond in the lid hinge region of Rhizopus chinensis lipase: increased thermostability and altered acyl chain length specificity.

    Directory of Open Access Journals (Sweden)

    Xiao-Wei Yu

    Full Text Available The key to enzyme function is the maintenance of an appropriate balance between molecular stability and structural flexibility. The lid domain which is very important for "interfacial activation" is the most flexible part in the lipase structure. In this work, rational design was applied to explore the relationship between lid rigidity and lipase activity by introducing a disulfide bond in the hinge region of the lid, in the hope of improving the thermostability of R. chinensis lipase through stabilization of the lid domain without interfering with its catalytic performance. A disulfide bridge between F95C and F214C was introduced into the lipase from R. chinensis in the hinge region of the lid according to the prediction of the "Disulfide by Design" algorithm. The disulfide variant showed substantially improved thermostability with an eleven-fold increase in the t(1/2 value at 60°C and a 7°C increase of T(m compared with the parent enzyme, probably contributed by the stabilization of the geometric structure of the lid region. The additional disulfide bond did not interfere with the catalytic rate (k(cat and the catalytic efficiency towards the short-chain fatty acid substrate, however, the catalytic efficiency of the disulfide variant towards pNPP decreased by 1.5-fold probably due to the block of the hydrophobic substrate channel by the disulfide bond. Furthermore, in the synthesis of fatty acid methyl esters, the maximum conversion rate by RCLCYS reached 95% which was 9% higher than that by RCL. This is the first report on improving the thermostability of the lipase from R. chinensis by introduction of a disulfide bond in the lid hinge region without compromising the catalytic rate.

  4. Bond length and electric current oscillation of long linear carbon chains: Density functional theory, MpB model, and quantum spin transport studies

    International Nuclear Information System (INIS)

    Oeiras, R. Y.; Silva, E. Z. da

    2014-01-01

    Carbon linear atomic chains attached to graphene have experimentally been produced. Motivated by these results, we study the nature of the carbon bonds in these nanowires and how it affects their electrical properties. In the present study we investigate chains with different numbers of atoms and we observe that nanowires with odd number of atoms present a distinct behavior than the ones with even numbers. Using graphene nanoribbons as leads, we identify differences in the quantum transport of the chains with the consequence that even and odd numbered chains have low and high electrical conduction, respectively. We also noted a dependence of current with the wire size. We study this unexpected behavior using a combination of first principles calculations and simple models based on chemical bond theory. From our studies, the electrons of carbon nanowires present a quasi-free electron behavior and this explains qualitatively the high electrical conduction and the bond lengths with unexpected values for the case of odd nanowires. Our study also allows the understanding of the electric conduction dependence with the number of atoms and their parity in the chain. In the case of odd number chains a proposed π-bond (MpB) model describes unsaturated carbons that introduce a mobile π-bond that changes dramatically the structure and transport properties of these wires. Our results indicate that the nature of bonds plays the main role in the oscillation of quantum electrical conduction for chains with even and odd number of atoms and also that nanowires bonded to graphene nanoribbons behave as a quasi-free electron system, suggesting that this behavior is general and it could also remain if the chains are bonded to other materials

  5. Uhlmann's geometric phase in presence of isotropic decoherence

    International Nuclear Information System (INIS)

    Tidstroem, Jonas; Sjoeqvist, Erik

    2003-01-01

    Uhlmann's mixed state geometric phase [Rep. Math. Phys. 24, 229 (1986)] is analyzed in the case of a qubit affected by isotropic decoherence treated in the Markovian approximation. It is demonstrated that this phase decreases rapidly with increasing decoherence rate and that it is most fragile to weak decoherence for pure or nearly pure initial states. In the unitary case, we compare Uhlmann's geometric phase for mixed states with that occurring in standard Mach-Zehnder interferometry [Phys. Rev. Lett. 85, 2845 (2000)] and show that the latter is more robust to reduction in the length of the Bloch vector. We also describe how Uhlmann's geometric phase in the present case could in principle be realized experimentally

  6. 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 ...

  7. An Introduction to Geometric Algebra with some Preliminary Thoughts on the Geometric Meaning of Quantum Mechanics

    International Nuclear Information System (INIS)

    Horn, Martin Erik

    2014-01-01

    It is still a great riddle to me why Wolfgang Pauli and P.A.M. Dirac had not fully grasped the meaning of their own mathematical constructions. They invented magnificent, fantastic and very important mathematical features of modern physics, but they only delivered half of the interpretations of their own inventions. Of course, Pauli matrices and Dirac matrices represent operators, which Pauli and Dirac discussed in length. But this is only part of the true meaning behind them, as the non-commutative ideas of Grassmann, Clifford, Hamilton and Cartan allow a second, very far reaching interpretation of Pauli and Dirac matrices. An introduction to this alternative interpretation will be discussed. Some applications of this view on Pauli and Dirac matrices are given, e.g. a geometric algebra picture of the plane wave solution of the Maxwell equation, a geometric algebra picture of special relativity, a toy model of SU(3) symmetry, and some only very preliminary thoughts about a possible geometric meaning of quantum mechanics

  8. 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

  9. Organic molecules with abnormal geometric parameters

    International Nuclear Information System (INIS)

    Komarov, Igor V

    2001-01-01

    Organic molecules, the structural parameters of which (carbon-carbon bond lengths, bond and torsion angles) differ appreciably from the typical most frequently encountered values, are discussed. Using many examples of 'record-breaking' molecules, the limits of structural distortions in carbon compounds and their unusual chemical properties are demonstrated. Particular attention is devoted to strained compounds not yet synthesised whose properties have been predicted using quantum-chemical calculations. Factors that ensure the stability of such compounds are outlined. The bibliography includes 358 references.

  10. Further results on geometric operators in quantum gravity

    NARCIS (Netherlands)

    Loll, R.

    1996-01-01

    We investigate some properties of geometric operators in canonical quantum gravity in the connection approach `a la Ashtekar, which are associated with volume, area and length of spatial regions. We motivate the construction of analogous discretized lattice quantities, compute various quantum

  11. 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.

  12. Safe-by-Design CuO Nanoparticles via Fe-Doping, Cu-O Bond Length Variation, and Biological Assessment in Cells and Zebrafish Embryos.

    Science.gov (United States)

    Naatz, Hendrik; Lin, Sijie; Li, Ruibin; Jiang, Wen; Ji, Zhaoxia; Chang, Chong Hyun; Köser, Jan; Thöming, Jorg; Xia, Tian; Nel, Andre E; Mädler, Lutz; Pokhrel, Suman

    2017-01-24

    The safe implementation of nanotechnology requires nanomaterial hazard assessment in accordance with the material physicochemical properties that trigger the injury response at the nano/bio interface. Since CuO nanoparticles (NPs) are widely used industrially and their dissolution properties play a major role in hazard potential, we hypothesized that tighter bonding of Cu to Fe by particle doping could constitute a safer-by-design approach through decreased dissolution. Accordingly, we designed a combinatorial library in which CuO was doped with 1-10% Fe in a flame spray pyrolysis reactor. The morphology and structural properties were determined by XRD, BET, Raman spectroscopy, HRTEM, EFTEM, and EELS, which demonstrated a significant reduction in the apical Cu-O bond length while simultaneously increasing the planar bond length (Jahn-Teller distortion). Hazard screening was performed in tissue culture cell lines and zebrafish embryos to discern the change in the hazardous effects of doped vs nondoped particles. This demonstrated that with increased levels of doping there was a progressive decrease in cytotoxicity in BEAS-2B and THP-1 cells, as well as an incremental decrease in the rate of hatching interference in zebrafish embryos. The dissolution profiles were determined and the surface reactions taking place in Holtfreter's solution were validated using cyclic voltammetry measurements to demonstrate that the Cu + /Cu 2+ and Fe 2+ /Fe 3+ redox species play a major role in the dissolution process of pure and Fe-doped CuO. Altogether, a safe-by-design strategy was implemented for the toxic CuO particles via Fe doping and has been demonstrated for their safe use in the environment.

  13. 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.

  14. Application of Berlin's theorem to bond-length changes in isolated molecules and red- and blue-shifting H-bonded clusters

    Czech Academy of Sciences Publication Activity Database

    Wang, Weizhou; Hobza, Pavel

    2008-01-01

    Roč. 73, 6/7 (2008), s. 862-872 ISSN 0010-0765 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510 Institutional research plan: CEZ:AV0Z40550506 Keywords : Berlin's theorem * H-bonding * Blue -shifting H-bonding Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.784, year: 2008

  15. Effect analysis of geometric parameters of floating raft on isolation performance

    Directory of Open Access Journals (Sweden)

    LI Shangda

    2017-12-01

    Full Text Available [Objectives] This paper focuses on the effects of the geometric parameters of a floating raft on isolation performance.[Methods] Based on the idea that the weight of a floating raft remains constant, a parametric finite element model is established using geometric parameters, and the effects of the geometric parameters when isolation performance is measured by vibration level difference are discussed.[Results] The effects of the geometric parameters of a floating raft on isolation performance are mainly reflected in the middle and high frequency areas. The most important geometric parameters which have an impact on isolation performance are the raft's height, length to width ratio and number of ribs. Adjusting the geometric parameters of the raft is one effective way to avoid the vibration frequency of mechanical equipment.[Conclusions] This paper has some practical value for the engineering design of floating raft isolation systems.

  16. Investigation of field corrosion performance and bond/development length of galvanized reinforcing steel.

    Science.gov (United States)

    2014-12-01

    In reinforced concrete systems, ensuring that a good bond between the concrete and the embedded reinforcing steel is critical to : long-term structural performance. Without good bond between the two, the system simply cannot behave as intended. The b...

  17. The Hydrogen Bonded Structures of Two 5-Bromobarbituric Acids and Analysis of Unequal C5–X and C5–X′ Bond Lengths (X = X′ = F, Cl, Br or Me in 5,5-Disubstituted Barbituric Acids

    Directory of Open Access Journals (Sweden)

    Thomas Gelbrich

    2016-04-01

    Full Text Available The crystal structure of the methanol hemisolvate of 5,5-dibromobarbituric acid (1MH displays an H-bonded layer structure which is based on N–H∙∙∙O=C, N–H∙∙∙O(MeOH and (MeOHO–H∙∙∙O interactions. The barbiturate molecules form an H-bonded substructure which has the fes topology. 5,5′-Methanediylbis(5-bromobarbituric acid 2, obtained from a solution of 5,5-dibromobarbituric acid in nitromethane, displays a N–H···O=C bonded framework of the sxd type. The conformation of the pyridmidine ring and the lengths of the ring substituent bonds C5–X and C5–X′ in crystal forms of 5,5-dibromobarbituric acid and three closely related analogues (X = X′ = Br, Cl, F, Me have been investigated. In each case, a conformation close to a C5-endo envelope is correlated with a significant lengthening of the axial C5–X′ in comparison to the equatorial C5–X bond. Isolated molecule geometry optimizations at different levels of theory confirm that the C5-endo envelope is the global conformational energy minimum of 5,5-dihalogenbarbituric acids. The relative lengthening of the axial bond is therefore interpreted as an inherent feature of the preferred envelope conformation of the pyrimidine ring, which minimizes repulsive interactions between the axial substituent and pyrimidine ring atoms.

  18. Dependence of flame length on cross sections of burners

    Energy Technology Data Exchange (ETDEWEB)

    Hackeschmidt, M.

    1983-06-01

    This article analyzes the relation between the shape of burner muzzle and the resulting flame jet in a combustion chamber. Geometrical shapes of burner muzzles, either square, circular or triangular are compared as well as proportions of flame dimensions. A formula for calculating flame lengths is derived, for which the mathematical value 'contact profile radius' for burner muzzle shape is introduced. The formula for calculating flame lengths allows a partial replacement of the empirical flame mixing factor according to N.Q. Toai, 1981. The geometrical analysis does not include thermodynamic and reaction kinetic studies, which may be necessary for evaluating heterogenous (coal dust) combustion flames with longer burning time. (12 refs.)

  19. Short Carboxylic Acid–Carboxylate Hydrogen Bonds Can Have Fully Localized Protons

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Jiusheng; Pozharski, Edwin; Wilson, Mark A.

    2017-01-17

    Short hydrogen bonds (H-bonds) have been proposed to play key functional roles in several proteins. The location of the proton in short H-bonds is of central importance, as proton delocalization is a defining feature of low-barrier hydrogen bonds (LBHBs). Experimentally determining proton location in H-bonds is challenging. Here, bond length analysis of atomic (1.15–0.98 Å) resolution X-ray crystal structures of the human protein DJ-1 and its bacterial homologue, YajL, was used to determine the protonation states of H-bonded carboxylic acids. DJ-1 contains a buried, dimer-spanning 2.49 Å H-bond between Glu15 and Asp24 that satisfies standard donor–acceptor distance criteria for a LBHB. Bond length analysis indicates that the proton is localized on Asp24, excluding a LBHB at this location. However, similar analysis of the Escherichia coli homologue YajL shows both residues may be protonated at the H-bonded oxygen atoms, potentially consistent with a LBHB. A Protein Data Bank-wide screen identifies candidate carboxylic acid H-bonds in approximately 14% of proteins, which are typically short [O–O> = 2.542(2) Å]. Chemically similar H-bonds between hydroxylated residues (Ser/Thr/Tyr) and carboxylates show a trend of lengthening O–O distance with increasing H-bond donor pKa. This trend suggests that conventional electronic effects provide an adequate explanation for short, charge-assisted carboxylic acid–carboxylate H-bonds in proteins, without the need to invoke LBHBs in general. This study demonstrates that bond length analysis of atomic resolution X-ray crystal structures provides a useful experimental test of certain candidate LBHBs.

  20. Length dependent properties of SNS microbridges

    International Nuclear Information System (INIS)

    Sauvageau, J.E.; Jain, R.K.; Li, K.; Lukens, J.E.; Ono, R.H.

    1985-01-01

    Using an in-situ, self-aligned deposition scheme, arrays of variable length SNS junctions in the range of 0.05 μm to 1 μm have been fabricated. Arrays of SNS microbridges of lead-copper and niobium-copper fabricated using this technique have been used to study the length dependence, at constant temperature, of the critical current I and bridge resistance R /SUB d/ . For bridges with lengths pounds greater than the normal metal coherence length xi /SUB n/ (T), the dependence of I /SUB c/ on L is consistent with an exponential dependence on the reduced length l=L/xi /SUB n/ (T). For shorter bridges, deviations from this behavior is seen. It was also found that the bridge resistance R /SUB d/ does not vary linearly with the geometric bridge length but appears to approach a finite value as L→O

  1. A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

    Science.gov (United States)

    Poznański, Jarosław; Poznańska, Anna; Shugar, David

    2014-01-01

    Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

  2. Morphing of geometric composites via residual swelling.

    Science.gov (United States)

    Pezzulla, Matteo; Shillig, Steven A; Nardinocchi, Paola; Holmes, Douglas P

    2015-08-07

    Understanding and controlling the shape of thin, soft objects has been the focus of significant research efforts among physicists, biologists, and engineers in the last decade. These studies aim to utilize advanced materials in novel, adaptive ways such as fabricating smart actuators or mimicking living tissues. Here, we present the controlled growth-like morphing of 2D sheets into 3D shapes by preparing geometric composite structures that deform by residual swelling. The morphing of these geometric composites is dictated by both swelling and geometry, with diffusion controlling the swelling-induced actuation, and geometric confinement dictating the structure's deformed shape. Building on a simple mechanical analog, we present an analytical model that quantitatively describes how the Gaussian and mean curvatures of a thin disk are affected by the interplay among geometry, mechanics, and swelling. This model is in excellent agreement with our experiments and numerics. We show that the dynamics of residual swelling is dictated by a competition between two characteristic diffusive length scales governed by geometry. Our results provide the first 2D analog of Timoshenko's classical formula for the thermal bending of bimetallic beams - our generalization explains how the Gaussian curvature of a 2D geometric composite is affected by geometry and elasticity. The understanding conferred by these results suggests that the controlled shaping of geometric composites may provide a simple complement to traditional manufacturing techniques.

  3. Role of the H bond network in the radiation chemistry of hydrated systems

    International Nuclear Information System (INIS)

    Pommeret, S.; Renault, J.P.; Caeer, S.Le; Vigneron, G.; Vuilleumier, R.; Bratos, S.; Leicknam, J.Cl.

    2006-01-01

    In the present contribution a review of the recent work on the H bond dynamics, in absence of any reactant and a new theory that unambiguously establishes a new link between spectroscopic observation and geometric properties is presented, along with results on the radiation chemistry of nanoporous media and its influence on the H bond network of an interface

  4. Nonperfect synchronization of bond-forming and bond-rupturing processes in the reaction H + H2 → H2 + H

    International Nuclear Information System (INIS)

    Chandra, A.K.; Rao, V.S.

    1996-01-01

    The simplest prototypical hydrogen transfer reaction, i.e., H + H 2 → H 2 + H, is studied by the quantum-mechanical ab initio methods. Results reveal that during this reaction free valence which almost equals the square of the spin density develops on the migrating hydrogen atom. Bond orders are calculated using Mayer's formalism. Both the variations of bond orders and bond lengths along the reaction path are examined. This analysis reveals that the bond formation and bond cleavage processes in this reaction are not perfectly synchronous. The bond clevage process is slightly more advanced on the reaction path. 38 refs., 6 figs., 2 tabs

  5. Fracture mechanics of hydroxyapatite single crystals under geometric confinement.

    Science.gov (United States)

    Libonati, Flavia; Nair, Arun K; Vergani, Laura; Buehler, Markus J

    2013-04-01

    Geometric confinement to the nanoscale, a concept that refers to the characteristic dimensions of structural features of materials at this length scale, has been shown to control the mechanical behavior of many biological materials or their building blocks, and such effects have also been suggested to play a crucial role in enhancing the strength and toughness of bone. Here we study the effect of geometric confinement on the fracture mechanism of hydroxyapatite (HAP) crystals that form the mineralized phase in bone. We report a series of molecular simulations of HAP crystals with an edge crack on the (001) plane under tensile loading, and we systematically vary the sample height whilst keeping the sample and the crack length constant. We find that by decreasing the sample height the stress concentration at the tip of the crack disappears for samples with a height smaller than 4.15nm, below which the material shows a different failure mode characterized by a more ductile mechanism with much larger failure strains, and the strength approaching that of a flaw-less crystal. This study directly confirms an earlier suggestion of a flaw-tolerant state that appears under geometric confinement and may explain the mechanical stability of the reinforcing HAP platelets in bone. Copyright © 2012 Elsevier Ltd. All rights reserved.

  6. Life Science-Related Physics Laboratory on Geometrical Optics

    Science.gov (United States)

    Edwards, T. H.; And Others

    1975-01-01

    Describes a laboratory experiment on geometrical optics designed for life science majors in a noncalculus introductory physics course. The thin lens equation is used by the students to calculate the focal length of the lens necessary to correct a myopic condition in an optical bench simulation of a human eye. (Author/MLH)

  7. Research on the Bond Anchorage Properties of Alkali-Activated Slag Cementitious Material

    Science.gov (United States)

    Zhu, J.; Zheng, W. Z.; Leng, Y. F.; Qin, C. Z.; Xu, Z. Z.

    2017-12-01

    By bond-anchorage property tests at 20°C ∼500°C, the distribution of shear stress between carbon fiber sheets and concrete at all levels of loading and anchorage lengths were measured, which means the bond lengths during CFRP sheets are pulled off at the same time when the concrete is torn and stripped were gotten. The failure modes were obtained. In addition, the failure loads were measured, and the calculated formulas of anchorage lengths were identified by fitting at high temperature. It can be seen that the anchorage lengths of carbon fiber sheets increase with increasing temperature at 20°C ∼100°C, the anchorage lengths of carbon fiber sheets decrease with increasing temperature at 100°C ∼500°C. Tests prove that AASCM has favorable high-temperature resistant and bond anchorage properties.

  8. Quasar Parallax: a Method for Determining Direct Geometrical Distances to Quasars

    OpenAIRE

    Elvis, Martin; Karovska, Margarita

    2002-01-01

    We describe a novel method to determine direct geometrical distances to quasars that can measure the cosmological constant, Lambda, with minimal assumptions. This method is equivalent to geometric parallax, with the `standard length' being the size of the quasar broad emission line region (BELR) as determined from the light travel time measurements of reverberation mapping. The effect of non-zero Lambda on angular diameter is large, 40% at z=2, so mapping angular diameter distances vs. redshi...

  9. Pullout Performances of Grouted Rockbolt Systems with Bond Defects

    Science.gov (United States)

    Xu, Chang; Li, Zihan; Wang, Shanyong; Wang, Shuren; Fu, Lei; Tang, Chunan

    2018-03-01

    This paper presents a numerical study on the pullout behaviour of fully grouted rockbolts with bond defects. The cohesive zone model (CZM) is adopted to model the bond-slip behaviour between the rockbolt and grout material. Tensile tests were also conducted to validate the numerical model. The results indicate that the defect length can obviously influence the load and stress distributions along the rockbolt as well as the load-displacement response of the grouted system. Moreover, a plateau in the stress distribution forms due to the bond defect. The linear limit and peak load of the load-displacement response decrease as the defect length increases. A bond defect located closer to the loaded end leads to a longer nonlinear stage in the load-displacement response. However, the peak loads measured from the specimens made with various defect locations are almost approximately the same. The peak load for a specimen with the defects equally spaced along the bolt is higher than that for a specimen with defects concentrated in a certain zone, even with the same total defect length. Therefore, the dispersed pattern of bond defects would be much safer than the concentrated pattern. For the specimen with dispersed defects, the peak load increases with an increase in the defect spacing, even if the total defect length is the same. The peak load for a grouted rockbolt system with defects increases with an increases in the bolt diameter. This work leads to a better understanding of the load transfer mechanism for grouted rockbolt systems with bond defects, and paves the way towards developing a general evaluation method for damaged rockbolt grouted systems.

  10. A Protein Data Bank survey reveals shortening of intermolecular hydrogen bonds in ligand-protein complexes when a halogenated ligand is an H-bond donor.

    Directory of Open Access Journals (Sweden)

    Jarosław Poznański

    Full Text Available Halogen bonding in ligand-protein complexes is currently widely exploited, e.g. in drug design or supramolecular chemistry. But little attention has been directed to other effects that may result from replacement of a hydrogen by a strongly electronegative halogen. Analysis of almost 30000 hydrogen bonds between protein and ligand demonstrates that the length of a hydrogen bond depends on the type of donor-acceptor pair. Interestingly, lengths of hydrogen bonds between a protein and a halogenated ligand are visibly shorter than those estimated for the same family of proteins in complexes with non-halogenated ligands. Taking into account the effect of halogenation on hydrogen bonding is thus important when evaluating structural and/or energetic parameters of ligand-protein complexes. All these observations are consistent with the concept that halogenation increases the acidity of the proximal amino/imino/hydroxyl groups and thus makes them better, i.e. stronger, H-bond donors.

  11. Conjugation vs hyperconjugation in molecular structure of acrolein

    Science.gov (United States)

    Shishkina, Svitlana V.; Slabko, Anzhelika I.; Shishkin, Oleg V.

    2013-01-01

    Analysis of geometric parameters of butadiene and acrolein reveals the contradiction between the Csp2-Csp2 bond length in acrolein and classical concept of conjugation degree in the polarized molecules. In this Letter the reasons of this contradiction have been investigated. It is concluded that the Csp2-Csp2 bond length in acrolein is determined by influence of the bonding for it π-π conjugation and antibonding n → σ∗ hyperconjugation between the oxygen lone pair and the antibonding orbital of the single bond. It was shown also this bond length depends on the difference in energy of conjugative and hyperconjugative interactions.

  12. 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.

  13. Identification of the formation of metal-vinylidene interfacial bonds of alkyne-capped platinum nanoparticles by isotopic labeling.

    Science.gov (United States)

    Hu, Peiguang; Chen, Limei; Deming, Christopher P; Bonny, Lewis W; Lee, Hsiau-Wei; Chen, Shaowei

    2016-10-07

    Stable platinum nanoparticles were prepared by the self-assembly of 1-dodecyne and dodec-1-deuteroyne onto bare platinum colloid surfaces. The nanoparticles exhibited consistent core size and optical properties. FTIR and NMR measurements confirmed the formation of Pt-vinylidene (Pt[double bond, length as m-dash]C[double bond, length as m-dash]CH-) interfacial linkages rather than Pt-acetylide (Pt-C[triple bond, length as m-dash]C-) and platinum-hydride (Pt-H) bonds.

  14. A Study of Bond of Structural Timber and Carbon Fiber Reinforced Polymer Plate

    Directory of Open Access Journals (Sweden)

    Yongtaeg LEE

    2015-11-01

    Full Text Available The increase of well-being culture of problem related to environmental depletion of resource is not the growing interest in timber the natural material of construction markets. Also, the perception for historic preservation has been increased in respond to heightened interest. However, it is fairly difficult for architectural properties to maintain their durability because it was made by timber construction. Preventing traditional structure from damage and structural performance reduction is paramount in maintenance problem. A number of studies of reinforced method have been conducted in order to solve such a problem. In this paper, external bonded reinforcement and near-surface mounted was used as a way to reinforce timber structure’s durability. Bond strength for specimens with different bond length was investigated. As a result showed, maximum bond strength in bond length 300 mm from all method, was found to be not increased of bond strength over the certain bond length.DOI: http://dx.doi.org/10.5755/j01.ms.21.4.9702

  15. The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n](m); An = U, Pu, Np; L = H2O, Cl-, CO3(2-), CH3CO2(-), OH-) in aqueous solution, studied by density functional theory methods.

    Science.gov (United States)

    Austin, Jonathan P; Sundararajan, Mahesh; Vincent, Mark A; Hillier, Ian H

    2009-08-14

    The geometric and electronic structures of the aqua, chloro, acetato, hydroxo and carbonato complexes of U, Np and Pu in both their (VI) and (V) oxidation states, and in an aqueous environment, have been studied using density functional theory methods. We have obtained micro-solvated structures derived from molecular dynamics simulations and included the bulk solvent using a continuum model. We find that two different hydrogen bonding patterns involving the axial actinyl oxygen atoms are sometimes possible, and may give rise to different An-O bond lengths and vibrational frequencies. These alternative structures are reflected in the experimental An-O bond lengths of the aqua and carbonato complexes. The variation of the redox potential of the uranyl complexes with the different ligands has been studied using both BP86 and B3LYP functionals. The relative values for the four uranium complexes having anionic ligands are in surprisingly good agreement with experiment, although the absolute values are in error by approximately 1 eV. The absolute error for the aqua species is much less, leading to an incorrect order of the redox potentials of the aqua and chloro species.

  16. How Is the Enamel Affected by Different Orthodontic Bonding Agents and Polishing Techniques?

    Directory of Open Access Journals (Sweden)

    Farzin Heravi

    2015-10-01

    Full Text Available Objectives: The objective of this study was to assess the effect of new bonding techniques on enamel surface.Materials and Methods: Sixty upper central incisors were randomly divided into two equal groups. In the first group, metal brackets were bonded using Trans- bondXT and, in the second group, the same brackets were bonded with MaxcemElite. The shear bond strength (SBS of both agents to enamel was measured and the number and length of enamel cracks before bonding, after debonding and after polishing were compared. The number of visible cracks and the adhesive remnant index (ARI scores in each group were also measured.Results: There were significantly more enamel cracks in the Transbond XT group after debonding and polishing compared to the Maxcem Elite group. There was no significant difference in the length of enamel cracks between the two groups; but, in each group, a significant increase in the length of enamel cracks was noticeable after debonding. Polishing did not cause any statistically significant change in crack length. The SBS of Maxcem Elite was significantly lower than that of Transbond XT (95% confidence interval.Conclusion: Maxcem Elite offers clinically acceptable bond strength and can thus be used as a routine adhesive for orthodontic purposes since it is less likely todamage the enamel.

  17. Towards a unified description of the hydrogen bond network of liquid water: A dynamics based approach

    International Nuclear Information System (INIS)

    Ozkanlar, Abdullah; Zhou, Tiecheng; Clark, Aurora E.

    2014-01-01

    The definition of a hydrogen bond (H-bond) is intimately related to the topological and dynamic properties of the hydrogen bond network within liquid water. The development of a universal H-bond definition for water is an active area of research as it would remove many ambiguities in the network properties that derive from the fixed definition employed to assign whether a water dimer is hydrogen bonded. This work investigates the impact that an electronic-structure based definition, an energetic, and a geometric definition of the H-bond has upon both topological and dynamic network behavior of simulated water. In each definition, the use of a cutoff (either geometric or energetic) to assign the presence of a H-bond leads to the formation of transiently bonded or broken dimers, which have been quantified within the simulation data. The relative concentration of transient species, and their duration, results in two of the three definitions sharing similarities in either topological or dynamic features (H-bond distribution, H-bond lifetime, etc.), however no two definitions exhibit similar behavior for both classes of network properties. In fact, two networks with similar local network topology (as indicated by similar average H-bonds) can have dramatically different global network topology (as indicated by the defect state distributions) and altered H-bond lifetimes. A dynamics based correction scheme is then used to remove artificially transient H-bonds and to repair artificially broken bonds within the network such that the corrected network exhibits the same structural and dynamic properties for two H-bond definitions (the properties of the third definition being significantly improved). The algorithm described represents a significant step forward in the development of a unified hydrogen bond network whose properties are independent of the original hydrogen bond definition that is employed

  18. The Extended Relativity Theory in Born-Clifford Phase Spaces with a Lower and Upper Length Scales and Clifford Group Geometric Unification

    CERN Document Server

    Castro, C

    2004-01-01

    We construct the Extended Relativity Theory in Born-Clifford-Phase spaces with an upper and lower length scales (infrared/ultraviolet cutoff). The invariance symmetry leads naturally to the real Clifford algebra Cl (2, 6, R ) and complexified Clifford Cl_C ( 4 ) algebra related to Twistors. We proceed with an extensive review of Smith's 8D model based on the Clifford algebra Cl ( 1 ,7) that reproduces at low energies the physics of the Standard Model and Gravity; including the derivation of all the coupling constants, particle masses, mixing angles, ....with high precision. Further results by Smith are discussed pertaining the interplay among Clifford, Jordan, Division and Exceptional Lie algebras within the hierarchy of dimensions D = 26, 27, 28 related to bosonic string, M, F theory. Two Geometric actions are presented like the Clifford-Space extension of Maxwell's Electrodynamics, Brandt's action related the 8D spacetime tangent-bundle involving coordinates and velocities (Finsler geometries) followed by a...

  19. Quantum effects from a purely geometrical relativity theory

    International Nuclear Information System (INIS)

    Ellis, Homer G

    2005-01-01

    A purely geometrical relativity theory results from a construction that produces from three-dimensional space a happy unification of Kaluza's five-dimensional theory and Weyl's conformal theory. The theory can provide geometrical explanations for the following observed phenomena, among others: (a) visibility lifetimes of elementary particles of lengths inversely proportional to their rest masses; (b) the equality of charge magnitude among all charged particles interacting at an event; (c) the propensity of electrons in atoms to be seen in discretely spaced orbits; and (d) 'quantum jumps' between those orbits. This suggests the possibility that the theory can provide a deterministic underpinning of quantum mechanics like that provided to thermodynamics by the molecular theory of gases

  20. How Is the Enamel Affected by Different Orthodontic Bonding Agents and Polishing Techniques?

    Science.gov (United States)

    Heravi, Farzin; Shafaee, Hooman; Abdollahi, Mojtaba; Rashed, Roozbeh

    2015-03-01

    The objective of this study was to assess the effect of new bonding techniques on enamel surface. Sixty upper central incisors were randomly divided into two equal groups. In the first group, metal brackets were bonded using TransbondXT and, in the second group, the same brackets were bonded with Maxcem Elite. The shear bond strength (SBS) of both agents to enamel was measured and the number and length of enamel cracks before bonding, after debonding and after polishing were compared. The number of visible cracks and the adhesive remnant index (ARI) scores in each group were also measured. There were significantly more enamel cracks in the Transbond XT group after debonding and polishing compared to the Maxcem Elite group. There was no significant difference in the length of enamel cracks between the two groups; but, in each group, a significant increase in the length of enamel cracks was noticeable after debonding. Polishing did not cause any statistically significant change in crack length. The SBS of Maxcem Elite was significantly lower than that of Transbond XT (95% confidence interval). Maxcem Elite offers clinically acceptable bond strength and can thus be used as a routine adhesive for orthodontic purposes since it is less likely to damage the enamel.

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

    International Nuclear Information System (INIS)

    Yonehara, Takehiro; Takatsuka, Kazuo

    2009-01-01

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

  2. Automated gauge block pair length difference calibration and associated uncertainty sources

    International Nuclear Information System (INIS)

    Oliveira, W Jr; França, R S

    2015-01-01

    A reduction for interferometric uncertainties in length difference at gauge block pairs is presented. An automated processing designed to compensate geometric fringe visualization effects and four-alternate wringing technique are used to achieve small combined uncertainties for length difference calibrations, maintaining a good compliance with the EAL-G21 determinations. (paper)

  3. Geometric mechanics of periodic pleated origami.

    Science.gov (United States)

    Wei, Z Y; Guo, Z V; Dudte, L; Liang, H Y; Mahadevan, L

    2013-05-24

    Origami structures are mechanical metamaterials with properties that arise almost exclusively from the geometry of the constituent folds and the constraint of piecewise isometric deformations. Here we characterize the geometry and planar and nonplanar effective elastic response of a simple periodically folded Miura-ori structure, which is composed of identical unit cells of mountain and valley folds with four-coordinated ridges, defined completely by two angles and two lengths. We show that the in-plane and out-of-plane Poisson's ratios are equal in magnitude, but opposite in sign, independent of material properties. Furthermore, we show that effective bending stiffness of the unit cell is singular, allowing us to characterize the two-dimensional deformation of a plate in terms of a one-dimensional theory. Finally, we solve the inverse design problem of determining the geometric parameters for the optimal geometric and mechanical response of these extreme structures.

  4. Geometrical-optics approximation of forward scattering by gradient-index spheres.

    Science.gov (United States)

    Li, Xiangzhen; Han, Xiang'e; Li, Renxian; Jiang, Huifen

    2007-08-01

    By means of geometrical optics we present an approximation method for acceleration of the computation of the scattering intensity distribution within a forward angular range (0-60 degrees ) for gradient-index spheres illuminated by a plane wave. The incident angle of reflected light is determined by the scattering angle, thus improving the approximation accuracy. The scattering angle and the optical path length are numerically integrated by a general-purpose integrator. With some special index models, the scattering angle and the optical path length can be expressed by a unique function and the calculation is faster. This method is proved effective for transparent particles with size parameters greater than 50. It fails to give good approximation results at scattering angles whose refractive rays are in the backward direction. For different index models, the geometrical-optics approximation is effective only for forward angles, typically those less than 60 degrees or when the refractive-index difference of a particle is less than a certain value.

  5. Electronic and structural investigation of buckled antimonene using ...

    Indian Academy of Sciences (India)

    Md Shahzad Khan

    2017-06-20

    Jun 20, 2017 ... 1Advanced Materials Research Group, CNT Lab, ABV-Indian Institute of ... Geometrical parameters such as bond length and bond angle are very close to the ... Electronic indirect band gap of 1.61 eV is observed for the ...

  6. Evaluation of Geometrically Optimized Single- and Double-plane Interstitial High Dose Rate Implants with Respect to Conformality and Homogeneity

    International Nuclear Information System (INIS)

    Major, Tibor; Polgar, Csaba; Fodor, Janos; Takacsi-nagy, Zoltan; Mangel, Laszlo; Nemeth, Gyoergy

    2003-01-01

    The use of a stepping source in high dose rate brachytherapy supported with dwell-time optimization makes it possible to deviate from the classical dosimetry systems. Dose distributions of single- and double-plane implants were analysed for conformality and homogeneity at idealized target volumes. The Paris system was used for catheter positioning and target volume determination. Geometric optimization and individual dose prescription were applied. Volumetric indices and dose parameters were calculated at optimal active length, which was found to be equal to target volume length. The mean conformality, homogeneity, external volume and overdose volume indices were 0.78, 0.67, 0.22 and 0.13, respectively. The average minimum target and reference doses were 69% and 86%, respectively. Comparisons between the volumetric indices of geometrical optimized and non-optimized implants were also performed, and a significant difference was found regarding any index. The geometrical optimization resulted in superior conformality and slightly inferior homogeneity. At geometrically optimized implants, the active length can be reduced compared to non-optimized implants. Volumetric parameters and dose-volume histogram-based individual dose prescription are recommended for quantitative assessment of interstitial implants

  7. Redshift or adduct stabilization -- a computational study of hydrogen bonding in adducts of protonated carboxylic acids

    DEFF Research Database (Denmark)

    Olesen, Solveig Gaarn; Hammerum, Steen

    2009-01-01

    It is generally expected that the hydrogen bond strength in a D-H-A adduct is predicted by the difference between the proton affinities of D and A, measured by the adduct stabilization, and demonstrated by the IR redshift of the D-H bond stretching vibrational frequency. These criteria do...... not always yield consistent predictions, as illustrated by the hydrogen bonds formed by the E and Z OH groups of protonated carboxylic acids. The delta-PA and the stabilization of a series of hydrogen bonded adducts indicate that the E OH group forms the stronger hydrogen bonds, whereas the bond length...... carboxylic acids are different. The OH bond length and IR redshift afford the better measure of hydrogen bond strength....

  8. Screw-vector bond graphs for kinetic-static modelling and analysis of mechanisms

    International Nuclear Information System (INIS)

    Bidard, Catherine

    1994-01-01

    This dissertation deals with the kinetic-static modelling and analysis of spatial mechanisms used in robotics systems. A framework is proposed, which embodies a geometrical and a network approach for kinetic-static modelling. For this purpose we use screw theory and bond graphs. A new form of bond graphs is introduced: the screw-vector bond graph, whose power variables are defined to be wrenches and twists expressed as intrinsic screw-vectors. The mechanism is then identified as a network, whose components are kinematic pairs and whose topology is described by a directed graph. A screw-vector Simple Junction Structure represents the topological constraints. Kinematic pairs are represented by one-port elements, defined by two reciprocal screw-vector spaces. Using dual bases of screw-vectors, a generic decomposition of kinematic pair elements is given. The reduction of kinetic-static models of series and parallel kinematic chains is used in order to derive kinetic-static functional models in geometric form. Thereupon, the computational causality assignment is adapted for the graphical analysis of the mobility and the functioning of spatial mechanisms, based on completely or incompletely specified models. (author) [fr

  9. Molecule of the Month

    Indian Academy of Sciences (India)

    Atoms in a molecule generally prefer, particularly among the neighbouring ones, certain optimmn geometrical relationships. These are manifested in specific ranges of bond lengths, bond angles, torsion angles etc. As it always happens, chemists are interested in making molecules where these 'standard relationships' are ...

  10. Average bond energies between boron and elements of the fourth, fifth, sixth, and seventh groups of the periodic table

    Science.gov (United States)

    Altshuller, Aubrey P

    1955-01-01

    The average bond energies D(gm)(B-Z) for boron-containing molecules have been calculated by the Pauling geometric-mean equation. These calculated bond energies are compared with the average bond energies D(exp)(B-Z) obtained from experimental data. The higher values of D(exp)(B-Z) in comparison with D(gm)(B-Z) when Z is an element in the fifth, sixth, or seventh periodic group may be attributed to resonance stabilization or double-bond character.

  11. Kondo length in bosonic lattices

    Science.gov (United States)

    Giuliano, Domenico; Sodano, Pasquale; Trombettoni, Andrea

    2017-09-01

    Motivated by the fact that the low-energy properties of the Kondo model can be effectively simulated in spin chains, we study the realization of the effect with bond impurities in ultracold bosonic lattices at half filling. After presenting a discussion of the effective theory and of the mapping of the bosonic chain onto a lattice spin Hamiltonian, we provide estimates for the Kondo length as a function of the parameters of the bosonic model. We point out that the Kondo length can be extracted from the integrated real-space correlation functions, which are experimentally accessible quantities in experiments with cold atoms.

  12. Experimental Assessment on the Flexural Bonding Performance of Concrete Beam with GFRP Reinforcing Bar under Repeated Loading

    Directory of Open Access Journals (Sweden)

    Minkwan Ju

    2015-01-01

    Full Text Available This study intends to investigate the flexural bond performance of glass fiber-reinforced polymer (GFRP reinforcing bar under repeated loading. The flexural bond tests reinforced with GFRP reinforcing bars were carried out according to the BS EN 12269-1 (2000 specification. The bond test consisted of three loading schemes: static, monotonic, and variable-amplitude loading to simulate ambient loading conditions. The empirical bond length based on the static test was 225 mm, whereas it was 317 mm according to ACI 440 1R-03. Each bond stress on the rib is released and bonding force is enhanced as the bond length is increased. Appropriate level of bond length may be recommended with this energy-based analysis. For the monotonic loading test, the bond strengths at pullout failure after 2,000,000 cycles were 10.4 MPa and 6.5 MPa, respectively: 63–70% of the values from the static loading test. The variable loading test indicated that the linear cumulative damage theory on GFRP bonding may not be appropriate for estimating the fatigue limit when subjected to variable-amplitude loading.

  13. Study on the Connecting Length of CFRP

    Science.gov (United States)

    Liu, Xiongfei; Li, Yue; Li, Zhanguo

    2018-05-01

    The paper studied the varying mode of shear stress in the connecting zone of CFRP. Using epoxy resin (EP) as bond material, performance of specimens with different connecting length of CFRP was tested to obtain the conclusion. CFRP-confined concrete column was tested subsequently to verify the conclusion. The results show that: (1) The binding properties of modified epoxy resin with CFRP is good; (2) As the connecting length increased, the ultimate tensile strength of CFRP increased as well in the range of the experiment parameters; (3) Tensile strength of CFRP can reach the ultimate strength when the connecting length is 90mm;(4) The connecting length of 90mm of CFRP meet the reinforcement requirements.

  14. Sensitivity of hydrogen bonds of DNA and RNA to hydration, as gauged by 1JNH measurements in ethanol-water mixtures

    International Nuclear Information System (INIS)

    Manalo, Marlon N.; Kong Xiangming; LiWang, Andy

    2007-01-01

    Hydrogen-bond lengths of nucleic acids are (1) longer in DNA than in RNA, and (2) sequence dependent. The physicochemical basis for these variations in hydrogen-bond lengths is unknown, however. Here, the notion that hydration plays a significant role in nucleic acid hydrogen-bond lengths is tested. Watson-Crick N1...N3 hydrogen-bond lengths of several DNA and RNA duplexes are gauged using imino 1 J NH measurements, and ethanol is used as a cosolvent to lower water activity. We find that 1 J NH values of DNA and RNA become less negative with added ethanol, which suggests that mild dehydration reduces hydrogen-bond lengths even as the overall thermal stabilities of these duplexes decrease. The 1 J NH of DNA are increased in 8 mol% ethanol to those of RNA in water, which suggests that the greater hydration of DNA plays a significant role in its longer hydrogen bonds. The data also suggest that ethanol-induced dehydration is greater for the more hydrated G:C base pairs and thereby results in greater hydrogen-bond shortening than for the less hydrated A:T/U base pairs of DNA and RNA

  15. 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

  16. Proposal of new bonding technique 'Instantaneous Liquid Phase (ILP) Bonding'

    International Nuclear Information System (INIS)

    Zhang, Yue-Chang; Nakagawa, Hiroji; Matsuda, Fukuhisa.

    1987-01-01

    A new bonding technique named ''Instantaneous Liquid Phase (ILP) bonding'' suitable mainly for welding dissimilar materials was proposed by which instantaneous melting of one or two of the faying surfaces is utilized. The processes of ILP bonding are mainly consisted of three stages, namely the first stage forming thin liquid layer by rapid heating, the second stage joining both specimens by thin liquid layer, and the third stage cooling the specimens rapidly to avoid the formation of brittle layer. The welding temperatures of the specimens to be welded in ILP bonding are generally differentiated from each other. ILP bonding was applied for a variety of combinations of dissimilar materials of aluminum, aluminum alloys, titanium, titanium alloy, carbon steel, austenitic stainless steel, copper and tungsten, and for similar materials of stainless steel and nickel-base alloy. There were no microvoids in these welding joints, and the formation of brittle layer at the bonding interface was suppressed. The welded joints of Al + Ti, Cu + carbon steel and Cu + austenitic stainless steel showed the fracture in base metal having lower tensile strength. Further, the welded joints of Al + carbon steel, Al alloy + Ti, Al alloy + carbon steel or + austenitic stainless steel, Ti + carbon steel or + austenitic stainless steel showed better tensile properties in the comparison with diffusion welding. Furthermore, ILP bonding was available for welding same materials susceptible to hot cracking. Because of the existence of liquid layer, the welding pressure required was extremely low, and preparation of faying surface by simple tooling or polishing by no.80 emery paper was enough. The change in specimen length before and after welding was relatively little, only depending on the thickness of liquid layer. The welding time was very short, and thus high welding efficiency was obtained. (author)

  17. Measurements of the microwave spectrum, Re-H bond length, and Re quadrupole coupling for HRe(CO)5

    Science.gov (United States)

    Kukolich, Stephen G.; Sickafoose, Shane M.

    1993-11-01

    Rotational transition frequencies for rhenium pentacarbonyl hydride were measured in the 4-10 GHz range using a Flygare-Balle type microwave spectrometer. The rotational constants and Re nuclear quadrupole coupling constants for the four isotopomers, (1) H187Re(CO)5, (2) H185Re(CO)5, (3) D187Re(CO)5, and (4) D185Re(CO)5, were obtained from the spectra. For the most common isotopomer, B(1)=818.5464(2) MHz and eq Q(187Re)=-900.13(3) MHz. The Re-H bond length (r0) determined by fitting the rotational constants is 1.80(1) Å. Although the Re atom is located at a site of near-octahedral symmetry, the quadrupole coupling is large due to the large Re nuclear moments. A 2.7% increase in Re quadrupole coupling was observed for D-substituted isotopomers, giving a rather large isotope effect on the quadrupole coupling. The Cax-Re-Ceq angle is 96(1)°, when all Re-C-O angles are constrained to 180°.

  18. Geometrical electronegativity scale for elements taking into account their valence and physical state

    International Nuclear Information System (INIS)

    Batsanov, S.S.

    2004-01-01

    The geometrical electronegativity scale is revised on the basis of more complete and accurate system of covalent radii for molecular and crystalline states, inclusive of alkali, alkaline earth, rare earth and transition metals, halogens, chalcogens, as well as B, Cd, In, Th, U. It is shown that transition to spatial structure increases polarity of chemical bonds and decreases their difference during variation of elements [ru

  19. Evaluation of enamel damages following orthodontic bracket debonding in fluorosed teeth bonded with adhesion promoter.

    Science.gov (United States)

    Baherimoghadam, Tahreh; Akbarian, Sahar; Rasouli, Reza; Naseri, Navid

    2016-01-01

    To evaluate shear bond strength (SBS) of the orthodontic brackets bonded to fluorosed and nonfluorosed teeth using Light Bond with and without adhesion promoters and compare their enamel damages following debonding. In this study, 30 fluorosed (Thylstrup and Fejerskov Index = 4-5) and 30 nonfluorosed teeth were randomly distributed between two subgroups according to the bonding materials: Group 1, fluorosed teeth bonded with Light Bond; Group 2, fluorosed teeth bonded with adhesion promoters and Light Bond; Group 3, nonfluorosed teeth bonded with Light Bond; Group 4, nonfluorosed bonded with adhesion promoters and Light Bond. After bonding, the SBS of the brackets was tested with a universal testing machine. Stereomicroscopic evaluation was performed by unbiased stereology in all teeth to determine the amount of adhesive remnants and the number and length of enamel cracks before bonding and after debonding. The data were analyzed using two-way analysis of variance, Kruskal-Wallis, Wilcoxon Signed Rank, and Mann-Whitney test. While fluorosis reduced the SBS of orthodontic bracket (P = 0.017), Enhance Locus Ceruleus LC significantly increased the SBS of the orthodontic bracket in fluorosed and nonfluorosed teeth (P = 0.039). Significant increasing in the number and length of enamel crack after debonding was found in all four groups. There were no significant differences in the length of enamel crack increased after debonding among four groups (P = 0.768) while increasing in the number of enamel cracks after debonding was significantly different among the four groups (P = 0.023). Teeth in Group 2 showed the highest enamel damages among four groups following debonding. Adhesion promoters could improve the bond strength of orthodontic brackets, but conservative debonding methods for decreasing enamel damages would be necessary.

  20. CFD modeling using PDF approach for investigating the flame length in rotary kilns

    Science.gov (United States)

    Elattar, H. F.; Specht, E.; Fouda, A.; Bin-Mahfouz, Abdullah S.

    2016-12-01

    Numerical simulations using computational fluid dynamics (CFD) are performed to investigate the flame length characteristics in rotary kilns using probability density function (PDF) approach. A commercial CFD package (ANSYS-Fluent) is employed for this objective. A 2-D axisymmetric model is applied to study the effect of both operating and geometric parameters of rotary kiln on the characteristics of the flame length. Three types of gaseous fuel are used in the present work; methane (CH4), carbon monoxide (CO) and biogas (50 % CH4 + 50 % CO2). Preliminary comparison study of 2-D modeling outputs of free jet flames with available experimental data is carried out to choose and validate the proper turbulence model for the present numerical simulations. The results showed that the excess air number, diameter of kiln air entrance, radiation modeling consideration and fuel type have remarkable effects on the flame length characteristics. Numerical correlations for the rotary kiln flame length are presented in terms of the studied kiln operating and geometric parameters within acceptable error.

  1. Analytical solution for a strained reinforcement layer bonded to lip-shaped crack under remote mode Ⅲ uniform load and concentrated load

    Institute of Scientific and Technical Information of China (English)

    You-wen LIU; Chao XIE; Chun-zhi JIANG; Qi-hong FANG

    2010-01-01

    In this paper,the analytical solution of stress field for a strained reinforcement layer bonded to a lip-shaped crack under a remote mode Ⅲ uniform load and a concentrated load is obtained explicitly in the series form by using the technical of conformal mapping and the method of analytic continuation.The effects of material combinations,bond of interface and geometric configurations on interfacial stresses generated by eigenstrain,remote load and concentrated load are studied.The results show that the stress concentration and interfacial stresses can be reduced by rational material combinations and geometric configurations designs for different load forms.

  2. A geometric viewpoint on generalized hydrodynamics

    Directory of Open Access Journals (Sweden)

    Benjamin Doyon

    2018-01-01

    Full Text Available Generalized hydrodynamics (GHD is a large-scale theory for the dynamics of many-body integrable systems. It consists of an infinite set of conservation laws for quasi-particles traveling with effective (“dressed” velocities that depend on the local state. We show that these equations can be recast into a geometric dynamical problem. They are conservation equations with state-independent quasi-particle velocities, in a space equipped with a family of metrics, parametrized by the quasi-particles' type and speed, that depend on the local state. In the classical hard rod or soliton gas picture, these metrics measure the free length of space as perceived by quasi-particles; in the quantum picture, they weigh space with the density of states available to them. Using this geometric construction, we find a general solution to the initial value problem of GHD, in terms of a set of integral equations where time appears explicitly. These integral equations are solvable by iteration and provide an extremely efficient solution algorithm for GHD.

  3. 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.

  4. Investigation of field corrosion performance and bond/development length of galvanized reinforcing steel : [tech transfer summary].

    Science.gov (United States)

    2014-12-01

    In reinforced concrete systems, ensuring that a good bond between the : concrete and the embedded reinforcing steel is critical to long-term structural : performance. Without good bond between the two, the system simply cannot : behave as intended. :...

  5. The Influence of Disorder in Multifilament Yarns on the Bond Performance in Textile Reinforced Concrete

    Directory of Open Access Journals (Sweden)

    M. Konrad

    2004-01-01

    Full Text Available In this paper we analyze the performance of a bond layer between the multi-filament yarn and the cementitious matrix. The performance of the bond layer is a central issue in the development of textile-reinforced concrete. The changes in the microstructure during the loading result in distinguished failure mechanisms on the micro, meso and macro scales. The paper provides a brief review of these effects and describes a modeling strategy capable of reflecting the failure process. Using the model of the bond layer we illuminate the correspondence between the disorder in the microstructure of the yarn and the bonding behavior at the meso- and macro level. Particular interest is paid to the influence of irregularities in the micro-structure (relative differences in filament lengths, varying bond quality, bond-free length for different levels of local bond quality between the filament surface and the matrix. 

  6. Is Geometric Frustration-Induced Disorder a Recipe for High Ionic Conductivity?

    Science.gov (United States)

    Düvel, Andre; Heitjans, Paul; Fedorov, Pavel; Scholz, Gudrun; Cibin, Giannantonio; Chadwick, Alan V; Pickup, David M; Ramos, Silvia; Sayle, Lewis W L; Sayle, Emma K L; Sayle, Thi X T; Sayle, Dean C

    2017-04-26

    Ionic conductivity is ubiquitous to many industrially important applications such as fuel cells, batteries, sensors, and catalysis. Tunable conductivity in these systems is therefore key to their commercial viability. Here, we show that geometric frustration can be exploited as a vehicle for conductivity tuning. In particular, we imposed geometric frustration upon a prototypical system, CaF 2 , by ball milling it with BaF 2 , to create nanostructured Ba 1-x Ca x F 2 solid solutions and increased its ionic conductivity by over 5 orders of magnitude. By mirroring each experiment with MD simulation, including "simulating synthesis", we reveal that geometric frustration confers, on a system at ambient temperature, structural and dynamical attributes that are typically associated with heating a material above its superionic transition temperature. These include structural disorder, excess volume, pseudovacancy arrays, and collective transport mechanisms; we show that the excess volume correlates with ionic conductivity for the Ba 1-x Ca x F 2 system. We also present evidence that geometric frustration-induced conductivity is a general phenomenon, which may help explain the high ionic conductivity in doped fluorite-structured oxides such as ceria and zirconia, with application for solid oxide fuel cells. A review on geometric frustration [ Nature 2015 , 521 , 303 ] remarks that classical crystallography is inadequate to describe systems with correlated disorder, but that correlated disorder has clear crystallographic signatures. Here, we identify two possible crystallographic signatures of geometric frustration: excess volume and correlated "snake-like" ionic transport; the latter infers correlated disorder. In particular, as one ion in the chain moves, all the other (correlated) ions in the chain move simultaneously. Critically, our simulations reveal snake-like chains, over 40 Å in length, which indicates long-range correlation in our disordered systems. Similarly

  7. Geometrical criteria for characterizing open and closed states of WPD-loop in PTP1B

    Science.gov (United States)

    Shinde, Ranajit Nivrutti; Elizabeth Sobhia, M.

    2012-06-01

    Distinctive movement of WPD-loop occurs during the catalysis of phosphotyrosine by protein tyrosine phosphatase 1B (PTP1B). This loop is in the "open" state in apo-form whereas it is catalytically competent in the "closed" state. During the closure of this loop, unique hydrogen bond interactions are formed between different residues of the PTP1B. Present study examines such interactions from the available 118 crystal structures of PTP1B. It gives insights into the five novel hydrogen bonds essentially formed in the "closed" loop structures. Additionally, the study provides distance ranges between the atoms involved in the hydrogen bonds. This information can be used as a geometrical criterion in the characterization of conformational state of the WPD-loop especially in the molecular dynamics simulations.

  8. General analysis of slab lasers using geometrical optics.

    Science.gov (United States)

    Chung, Te-yuan; Bass, Michael

    2007-02-01

    A thorough and general geometrical optics analysis of a slab-shaped laser gain medium is presented. The length and thickness ratio is critical if one is to achieve the maximum utilization of absorbed pump power by the laser light in such a medium; e.g., the fill factor inside the slab is to be maximized. We point out that the conditions for a fill factor equal to 1, laser light entering and exiting parallel to the length of the slab, and Brewster angle incidence on the entrance and exit faces cannot all be satisfied at the same time. Deformed slabs are also studied. Deformation along the width direction of the largest surfaces is shown to significantly reduce the fill factor that is possible.

  9. Bond–Slip Relationship for CFRP Sheets Externally Bonded to Concrete under Cyclic Loading

    Science.gov (United States)

    Li, Ke; Cao, Shuangyin; Yang, Yue; Zhu, Juntao

    2018-01-01

    The objective of this paper was to explore the bond–slip relationship between carbon fiber-reinforced polymer (CFRP) sheets and concrete under cyclic loading through experimental and analytical approaches. Modified beam tests were performed in order to gain insight into the bond–slip relationship under static and cyclic loading. The test variables are the CFRP-to-concrete width ratio, and the bond length of the CFRP sheets. An analysis of the test results in this paper and existing test results indicated that the slope of the ascending segment of the bond–slip curve decreased with an increase in the number of load cycles, but the slip corresponding to the maximum shear stress was almost invariable as the number of load cycles increased. In addition, the rate of reduction in the slope of the ascending range of the bond–slip curve during cyclic loading decreased as the concrete strength increased, and increased as the load level or CFRP-to-concrete width ratio enhanced. However, these were not affected by variations in bond length if the residual bond length was longer than the effective bond length. A bilinear bond–slip model for CFRP sheets that are externally bonded to concrete under cyclic loading, which considered the effects of the cyclic load level, concrete strength, and CFRP-to-concrete ratio, was developed based on the existing static bond–slip model. The accuracy of this proposed model was verified by a comparison between this proposed model and test results. PMID:29495383

  10. EXPERIMENTAL INVESTIGATION ON THE EFFECT OF NATURAL TROPICAL WEATHER ON INTERFACIAL BONDING PERFORMANCE OF CFRP-CONCRETE BONDING SYSTEM

    Directory of Open Access Journals (Sweden)

    MOHD H. MOHD HASHIM

    2016-04-01

    Full Text Available The existing reinforced concrete structures may require rehabilitation and strengthening to overcome deficiencies due to defect and environmental deterioration. Fibre Reinforced Polymer (FRP-concrete bonding systems can provide solution for the deficiencies, but the durability of the bonded joint needs to be investigated for reliable structural performance. In this research the interfacial bonding behaviour of CFRP-concrete system under tropical climate exposure is main interest. A 300 mm concrete prism was bonded with CFRP plate on its two sides and exposed for 3, 6, and 9 months to laboratory environment, continuous natural weather, and wet-dry exposure in 3.5% saltwater solution at room and 40 °C temperature. The prisms were subjected to tension and compression load under bonding test to measure the strain and determine stress distribution and shear stress transfer behaviour. The results of the bonding test showed that load transfer was fairly linear and uniform at lower load level and changed to non-linear and non- uniform at higher load level. The force transfers causes the shear stress distribution being shifted along the bonded length. The combination of climate effects may have provided better curing of the bonded joints, but longer duration of exposure may be required to weaken the bond strength. Nevertheless, CFRP-concrete bonding system was only minimally affected under the tropical climate and salt solution.

  11. The Bonding of Pa to d8-ML3 Complexes

    OpenAIRE

    Kang, Sung-Kwon; Albright, Thomas A.; Silvestre, Jerome

    1985-01-01

    Extended Hiickel calculmions were carried out on 171, 'f/ 2, and 'f/3 complexes of P4 to Rh(PH3)2Cl. The 'f/ 1-square planar and an 'f/2 complex with C2v symmetry are the most stable. Geometrical optimizations and a detailed account of the bonding in each have been carried out. d10 'f/1-tetrahedral complexes of P4 are expected to be quite stable. The best candidate for an 'f/3 mode of bonding is the trimer Fe3(C0)9. Alternative complexes at 'f/3 include a d6-ML3 and d4-ML...

  12. X-ray diffraction and chemical bonding

    International Nuclear Information System (INIS)

    Bats, J.W.

    1976-01-01

    Chemical bonds are investigated in sulfamic acid (H 3 N-SO 3 ), sodium sulfonlate dihydrate (H 2 NC 6 H 4 SO 3 Na.2H 2 O), 2,5-dimercaptothiadiazole (HS-C 2 N 2 S-SH), sodium cyanide dihydrate (NaCN.2H 2 O), sodium thiocyanate (NaSCN) and ammonium thiocyanate (NH 4 SCN) by X-ray diffraction, and if necessary completed with neutron diffraction. Crystal structures and electron densities are determined together with bond length and angles. Also the effects of thermal motion are discussed

  13. 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.

  14. Reliability of footprint geometric and plantar loading measurements in children using the Emed(®) M system.

    Science.gov (United States)

    Tong, Jasper W K; Kong, Pui W

    2013-06-01

    This study investigated the between-day reliability of footprint geometric and plantar loading measurements on children utilising the Emed(®) M pressure measurement device. Bilateral footprints (static and dynamic) and foot loading measurements using the two-step gait method were collected on 21 children two days apart (age = 9.9 ± 1.8 years; mass = 34.6 ± 8.9 kg; height = 1.38 ± 0.12 m). Static and dynamic footprint geometric (lengths, widths and angles) and dynamic loading (pressures, forces, contact areas and contact time) parameters were compared. Intraclass correlation coefficients of static geometric parameters were varied (0.19-0.96), while superior results were achieved with dynamic geometric (0.66-0.98) and loading variables (0.52-0.94), with the exception of left contact time (0.37). Standard error of measurement recorded small absolute disparity for all geometric (length = 0.1-0.3 cm; arch index = 0.00-0.01; subarch angle = 0.6-6.2°; left/right foot progression angle = 0.5°/0.7°) and loading (peak pressure = 2.3-16.2 kPa; maximum force = 0.3-3.0%; total contact area = 0.28-0.49 cm(2); % contact area = 0.1-0.6%; contact time = 32-79 ms) variables. Coefficient of variation displayed widest spread for static geometry (1.1-27.6%) followed by dynamic geometry (0.8-22.5%) and smallest spread for loading (1.3-16.8%) parameters. Limits of agreement (95%) were narrower in dynamic than static geometric parameters. Overall, the reliability of most dynamic geometric and loading parameters was good and excellent. Static electronic footprint measurements on children are not recommended due to their light body mass which results in incomplete footprints. Copyright © 2012 Elsevier B.V. All rights reserved.

  15. TDDFT study on intramolecular hydrogen bond of photoexcited methyl salicylate.

    Science.gov (United States)

    Qu, Peng; Tian, Dongxu

    2014-01-01

    The equilibrium geometries, IR-spectra and transition mechanism of intramolecular hydrogen-bonded methyl salicylate in excited state were studied using DFT and TDDFT with 6-31++G (d, p) basis set. The length of hydrogen bond OH⋯OC is decreased from 1.73 Å in the ground state to 1.41 and 1.69 Å in the excited S1 and S3 states. The increase of bond length for HO and CO group also indicates that in excited state the hydrogen bond OH⋯OC is strengthened. IR spectra show HO and CO stretching bands are strongly redshifted by 1387 and 67 cm(-1) in the excited S1 and S3 states comparing to the ground state. The excitation energy and the absorption spectrum show the S3 state is the main excited state of the low-lying excited states. By analyzing the frontier molecular orbitals, the transition from the ground state to the excited S1 and S3 states was predicted to be the π→π∗ mode. Copyright © 2013 Elsevier B.V. All rights reserved.

  16. Alkyl Radicals as Hydrogen Bond Acceptors: Computational Evidence

    DEFF Research Database (Denmark)

    Hammerum, Steen

    2009-01-01

    Spectroscopic, energetic and structural information obtained by DFT and G3-type computational studies demonstrates that charged proton donors can form moderately strong hydrogen bonds to simple alkyl radicals. The presence of these bonds stabilizes the adducts and modifies their structure......, and gives rise to pronounced shifts of IR stretching frequencies and to increased absorption intensities. The hydrogen bond acceptor properties of alkyl radicals equal those of many conventional acceptors, e.g., the bond length changes and IR red-shifts suggest that tert-butyl radicals are slightly better...... acceptors than formaldehyde molecules, while propyl radicals are as good as H2O. The hydrogen bond strength appears to depend on the proton affinity of the proton donor and on the ionization energy of the acceptor alkyl radical, not on the donor-acceptor proton affinity difference, reflecting...

  17. Light scattering in porous materials: Geometrical optics and stereological approach

    International Nuclear Information System (INIS)

    Malinka, Aleksey V.

    2014-01-01

    Porous material has been considered from the point of view of stereology (geometrical statistics), as a two-phase random mixture of solid material and air. Considered are the materials having the refractive index with the real part that differs notably from unit and the imaginary part much less than unit. Light scattering in such materials has been described using geometrical optics. These two – the geometrical optics laws and the stereological approach – allow one to obtain the inherent optical properties of such a porous material, which are basic in the radiative transfer theory: the photon survival probability, the scattering phase function, and the polarization properties (Mueller matrix). In this work these characteristics are expressed through the refractive index of the material and the random chord length distribution. The obtained results are compared with the traditional approach, modeling the porous material as a pack of particles of different shapes. - Highlights: • Porous material has been considered from the point of view of stereology. • Properties of a two-phase random mixture of solid material and air are considered. • Light scattering in such materials has been described using geometrical optics. • The inherent optical properties of such a porous material have been obtained

  18. 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.

  19. Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins.

    Science.gov (United States)

    Mondal, Abhisek; Datta, Saumen

    2017-06-01

    Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with respect to its geometric parameters, directly derived from proteins. Herein, we have deciphered the potential energy landscape of hydrogen bond directly from the macromolecular coordinates obtained from Protein Data Bank using quantum mechanical electronic structure calculations. The findings unravel the hydrogen bonding energies of proteins in parametric space. These data can be used to understand the energies of such directional interactions involved in biological molecules. Quantitative characterization has also been performed using Shannon entropic calculations for atoms participating in hydrogen bond. Collectively, our results constitute an improved way of understanding hydrogen bond energies in case of proteins and complement the knowledge-based potential. Proteins 2017; 85:1046-1055. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  20. Evidence for excited-state intramolecular proton transfer in 4-chlorosalicylic acid from combined experimental and computational studies: Quantum chemical treatment of the intramolecular hydrogen bonding interaction

    Energy Technology Data Exchange (ETDEWEB)

    Paul, Bijan Kumar [Department of Chemistry, University of Calcutta, 92 Acharya Prafulla Chandra Road, Calcutta 700009 (India); Guchhait, Nikhil, E-mail: nikhil.guchhait@rediffmail.com [Department of Chemistry, University of Calcutta, 92 Acharya Prafulla Chandra Road, Calcutta 700009 (India)

    2012-07-25

    Highlights: Black-Right-Pointing-Pointer Experimental and computational studies on the photophysics of 4-chlorosalicylic acid. Black-Right-Pointing-Pointer Spectroscopically established ESIPT reaction substantiated by theoretical calculation. Black-Right-Pointing-Pointer Quantum chemical treatment of IMHB unveils strength, nature and directional nature. Black-Right-Pointing-Pointer Superiority of quantum chemical treatment of H-bond over geometric criteria. Black-Right-Pointing-Pointer Role of H-bond as a modulator of aromaticity. -- Abstract: The photophysical study of a pharmaceutically important chlorine substituted derivative of salicylic acid viz., 4-chlorosalicylic acid (4ClSA) has been carried out by steady-state absorption, emission and time-resolved emission spectroscopy. A large Stokes shifted emission band with negligible solvent polarity dependence marks the spectroscopic signature of excited-state intramolecular proton transfer (ESIPT) reaction in 4ClSA. Theoretical calculation by ab initio and Density Functional Theory methods yields results consistent with experimental findings. Theoretical potential energy surfaces predict the occurrence of proton transfer in S{sub 1}-state. Geometrical and energetic criteria, Atoms-In-Molecule topological parameters, Natural Bond Orbital population analysis have been exploited to evaluate the intramolecular hydrogen bond (IMHB) interaction and to explore its directional nature. The inter-correlation between aromaticity and resonance assisted H-bond is also discussed in this context. Our results unveil that the quantum chemical treatment is a more accurate tool to assess hydrogen bonding interaction in comparison to geometrical criteria.

  1. Similarities between intra- and intermolecular hydrogen bonds in RNA kissing complexes found by means of cross-correlated relaxation

    International Nuclear Information System (INIS)

    Dittmer, Jens; Kim, Chul-Hyun; Bodenhausen, Geoffrey

    2003-01-01

    The bond lengths and dynamics of intra- and intermolecular hydrogen bonds in an RNA kissing complex have been characterized by determining the NMR relaxation rates of various double- and triple-quantum coherences that involve an imino proton and two neighboring nitrogen-15 nuclei belonging to opposite bases. New experiments allow one to determine the chemical shift anisotropy of the imino protons. The bond lengths derived from dipolar relaxation and the lack of modulations of the nitrogen chemical shifts indicate that the intermolecular hydrogen bonds which hold the kissing complex together are very similar to the intramolecular hydrogen bonds in the double-stranded stem of the RNA

  2. Optimization of geometric parameters of heat exchange pipes pin finning

    Science.gov (United States)

    Akulov, K. A.; Golik, V. V.; Voronin, K. S.; Zakirzakov, A. G.

    2018-05-01

    The work is devoted to optimization of geometric parameters of the pin finning of heat-exchanging pipes. Pin fins were considered from the point of view of mechanics of a deformed solid body as overhang beams with a uniformly distributed load. It was found out under what geometric parameters of the nib (diameter and length); the stresses in it from the influence of the washer fluid will not exceed the yield strength of the material (aluminum). Optimal values of the geometric parameters of nibs were obtained for different velocities of the medium washed by them. As a flow medium, water and air were chosen, and the cross section of the nibs was round and square. Pin finning turned out to be more than 3 times more compact than circumferential finning, so its use makes it possible to increase the number of fins per meter of the heat-exchanging pipe. And it is well-known that this is the main method for increasing the heat transfer of a convective surface, giving them an indisputable advantage.

  3. Simple renormalization group method for calculating geometrical and other equations of states

    International Nuclear Information System (INIS)

    Tsallis, C.; Schwaccheim, G.; Coniglio, A.

    1984-01-01

    A real space renormalization group procedure to calculate geometrical and thermal equations of states for the entire range of values of the external parameters is described. Its use is as simple as a Mean Field Approximation; however, it yields non trivial results and can be systematically improved. Such a procedure is illustrated by calculating, for all bond concentrations, the site mass density for the complete and the backbone percolating infinite clusters in square lattice: the results are quite satisfactory. (Author) [pt

  4. Generating Approximative Minimum Length Paths in 3D for UAVs

    DEFF Research Database (Denmark)

    Schøler, Flemming; la Cour-Harbo, Anders; Bisgaard, Morten

    2012-01-01

    We consider the challenge of planning a minimum length path from an initial position to a desired position for a rotorcraft. The path is found in a 3-dimensional Euclidean space containing a geometric obstacle. We base our approach on visibility graphs which have been used extensively for path pl...

  5. COMPARISON OF METHODS FOR GEOMETRIC CAMERA CALIBRATION

    Directory of Open Access Journals (Sweden)

    J. Hieronymus

    2012-09-01

    Full Text Available Methods for geometric calibration of cameras in close-range photogrammetry are established and well investigated. The most common one is based on test-fields with well-known pattern, which are observed from different directions. The parameters of a distortion model are calculated using bundle-block-adjustment-algorithms. This methods works well for short focal lengths, but is essentially more problematic to use with large focal lengths. Those would require very large test-fields and surrounding space. To overcome this problem, there is another common method for calibration used in remote sensing. It employs measurements using collimator and a goniometer. A third calibration method uses diffractive optical elements (DOE to project holograms of well known pattern. In this paper these three calibration methods are compared empirically, especially in terms of accuracy. A camera has been calibrated with those methods mentioned above. All methods provide a set of distortion correction parameters as used by the photogrammetric software Australis. The resulting parameter values are very similar for all investigated methods. The three sets of distortion parameters are crosscompared against all three calibration methods. This is achieved by inserting the gained distortion parameters as fixed input into the calibration algorithms and only adjusting the exterior orientation. The RMS (root mean square of the remaining image coordinate residuals are taken as a measure of distortion correction quality. There are differences resulting from the different calibration methods. Nevertheless the measure is small for every comparison, which means that all three calibration methods can be used for accurate geometric calibration.

  6. Symmetric bends how to join two lengths of cord

    CERN Document Server

    Miles, Roger E

    1995-01-01

    A bend is a knot securely joining together two lengths of cord (or string or rope), thereby yielding a single longer length. There are many possible different bends, and a natural question that has probably occurred to many is: "Is there a 'best' bend and, if so, what is it?"Most of the well-known bends happen to be symmetric - that is, the two constituent cords within the bend have the same geometric shape and size, and interrelationship with the other. Such 'symmetric bends' have great beauty, especially when the two cords bear different colours. Moreover, they have the practical advantage o

  7. Effect of Silica fume and superplasticizer on steel-concrete bond

    International Nuclear Information System (INIS)

    Esfahani, M. R.

    2001-01-01

    This paper presents a study on the influence of silica fume and super plasticizer on bond strength. The study included tests of fifty short length pull-out specimens in five series. The effect of silica fume and super plasticizer on bond strength was evaluated separately by tests of specimens made of concretes with similar strengths but different admixtures. Test results showed that the addition of silica fume in the concrete mixture had not a negative effect on bond strength. Also, there was not a considerable decrease in bond strength of specimens made of concrete with super plasticizer. Comparing the measured bond strengths normalized with respect to the square root of the concrete compressive strength, it was seen that the normalized bond strength increased with the concrete strength. this result agrees with the model previously proposed by the author for local bond strength. For the specimens made of high strength concrete including silica fume and super plasticizer, the normalized bond strength did not increase with the concrete strength

  8. Absolute and relative-rate measurement of the rate coefficient for reaction of perfluoro ethyl vinyl ether (C2F5OCF[double bond, length as m-dash]CF2) with OH.

    Science.gov (United States)

    Srinivasulu, G; Bunkan, A J C; Amedro, D; Crowley, J N

    2018-01-31

    The rate coefficient (k 1 ) for the reaction of OH radicals with perfluoro ethyl vinyl ether (PEVE, C 2 F 5 OCF[double bond, length as m-dash]CF 2 ) has been measured as a function of temperature (T = 207-300 K) using the technique of pulsed laser photolysis with detection of OH by laser-induced fluorescence (PLP-LIF) at pressures of 50 or 100 Torr N 2 bath gas. In addition, the rate coefficient was measured at 298 K and in one atmosphere of air by the relative-rate technique with loss of PEVE and reference reactant monitored in situ by IR absorption spectroscopy. The rate coefficient has a negative temperature dependence which can be parameterized as: k 1 (T) = 6.0 × 10 -13  exp[(480 ± 38/T)] cm 3 molecule -1 s -1 and a room temperature value of k 1 (298 K) = (3.0 ± 0.3) × 10 -12 cm 3 molecule -1 s -1 . Highly accurate rate coefficients from the PLP-LIF experiments were achieved by optical on-line measurements of PEVE and by performing the measurements at two different apparatuses. The large rate coefficient and the temperature dependence indicate that the reaction proceeds via OH addition to the C[double bond, length as m-dash]C double bond, the high pressure limit already being reached at 50 Torr N 2 . Based on the rate coefficient and average OH levels, the atmospheric lifetime of PEVE was estimated to be a few days.

  9. Visualizing the Geometric Series.

    Science.gov (United States)

    Bennett, Albert B., Jr.

    1989-01-01

    Mathematical proofs often leave students unconvinced or without understanding of what has been proved, because they provide no visual-geometric representation. Presented are geometric models for the finite geometric series when r is a whole number, and the infinite geometric series when r is the reciprocal of a whole number. (MNS)

  10. Repeated bonding of fixed retainer increases the risk of enamel fracture.

    Science.gov (United States)

    Chinvipas, Netrporn; Hasegawa, Yuh; Terada, Kazuto

    2014-01-01

    The aim of this study was to investigate the influences of repeated bonding, using 2 different orthodontic adhesive systems, on the shear bond strength (SBS) and the enamel surface morphology. Sixty premolars were divided into 2 groups (n = 30), and either Transbond XT (T group) or Fuji Ortho LC (F group) adhesives were used. SBS was measured 24 h after bonding, using a universal testing machine. Then, the enamel surfaces were investigated and the mode of failure was described using adhesive remnant index (ARI) scores. After each debonding, 10 teeth from each group were examined by scanning electron microscopy to determine the penetration of adhesives, the length of resin tags, and the state of the enamel surface. The other teeth were subjected to two more bonding/debonding procedures. In T group, the second debonding sequences had significantly higher bond strengths than the other sequences. The length of resin tags was greatest in the second debonding sequence, although there was no significant difference. In F group, the SBS increased with further rebonding and the failure mode tended towards cohesive failure. In both groups, the ARI scores increased with rebonding. Enamel loss could have occurred with both adhesives, although the surfaces appeared unchanged to the naked eye. From this study, we suggest that enamel damage caused by repeated bonding is of concern. To prevent bond failure, we should pay attention to the adhesion method used for bondable retainers.

  11. Geometric analysis

    CERN Document Server

    Bray, Hubert L; Mazzeo, Rafe; Sesum, Natasa

    2015-01-01

    This volume includes expanded versions of the lectures delivered in the Graduate Minicourse portion of the 2013 Park City Mathematics Institute session on Geometric Analysis. The papers give excellent high-level introductions, suitable for graduate students wishing to enter the field and experienced researchers alike, to a range of the most important areas of geometric analysis. These include: the general issue of geometric evolution, with more detailed lectures on Ricci flow and Kähler-Ricci flow, new progress on the analytic aspects of the Willmore equation as well as an introduction to the recent proof of the Willmore conjecture and new directions in min-max theory for geometric variational problems, the current state of the art regarding minimal surfaces in R^3, the role of critical metrics in Riemannian geometry, and the modern perspective on the study of eigenfunctions and eigenvalues for Laplace-Beltrami operators.

  12. Pramana – Journal of Physics | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    2017-06-20

    Jun 20, 2017 ... Geometrical parameters such as bond length and bond angle are very close to the single ruffle layer of rhombohedral antimony. Phonon dispersion along the high symmetry point of the Brillouin zone does not signify any soft mode. Electronic indirect band gap of 1.61 eV is observed for the single-layer ...

  13. On bivariate geometric distribution

    Directory of Open Access Journals (Sweden)

    K. Jayakumar

    2013-05-01

    Full Text Available Characterizations of bivariate geometric distribution using univariate and bivariate geometric compounding are obtained. Autoregressive models with marginals as bivariate geometric distribution are developed. Various bivariate geometric distributions analogous to important bivariate exponential distributions like, Marshall-Olkin’s bivariate exponential, Downton’s bivariate exponential and Hawkes’ bivariate exponential are presented.

  14. Similar strength of the NH⋯O and NH⋯S hydrogen bonds in binary complexes

    DEFF Research Database (Denmark)

    Andersen, Cecilie Lindholm; Jensen, Christine S.; Mackeprang, Kasper

    2014-01-01

    to be extremely small with only 5 and 19 cm-1 for DMA-DME and DMA-DMS, respectively. The experimentally determined integrated absorbance has been combined with a calculated oscillator strength to determine an equilibrium constant of 2 × 10-3 and 4 × 10-3 for the DMA-DME and DMA-DMS complexes, respectively....... The topological analyses reveal that several hydrogen bond interactions are present in the complexes. The calculated binding energies, geometric parameters, observed redshifts, and topological analyses suggest that oxygen and sulfur are hydrogen bond acceptors of similar strength. (Graph Presented)....

  15. Altering intra- to inter-molecular hydrogen bonding by dimethylsulfoxide: A TDDFT study of charge transfer for coumarin 343

    Science.gov (United States)

    Liu, Xiaochun; Yin, Hang; Li, Hui; Shi, Ying

    2017-04-01

    DFT and TDDFT methods were carried out to investigate the influences of intramolecular and intermolecular hydrogen bonding on excited state charge transfer for coumarin 343 (C343). Intramolecular hydrogen bonding is formed between carboxylic acid group and carbonyl group in C343 monomer. However, in dimethylsulfoxide (DMSO) solution, DMSO 'opens up' the intramolecular hydrogen bonding and forms solute-solvent intermolecular hydrogen bonded C343-DMSO complex. Analysis of frontier molecular orbitals reveals that intramolecular charge transfer (ICT) occurs in the first excited state both for C343 monomer and complex. The results of optimized geometric structures indicate that the intramolecular hydrogen bonding interaction is strengthened while the intermolecular hydrogen bonding is weakened in excited state, which is confirmed again by monitoring the shifts of characteristic peaks of infrared spectra. We demonstrated that DMSO solvent can not only break the intramolecular hydrogen bonding to form intermolecular hydrogen bonding with C343 but also alter the mechanism of excited state hydrogen bonding strengthening.

  16. Quantum volume and length fluctuations in a midi-superspace model of Minkowski space

    International Nuclear Information System (INIS)

    Adelman, Jeremy; Hinterleitner, Franz; Major, Seth

    2015-01-01

    In a (1+1)-dimensional midi-superspace model for gravitational plane waves, a flat space–time condition is imposed with constraints derived from null Killing vectors. Solutions to a straightforward regularization of these constraints have diverging length and volume expectation values. Physically acceptable solutions in the kinematic Hilbert space are obtained from the original constraint by multiplying with a power of the volume operator and by a similar modification of the Hamiltonian constraint, which is used in a regularization of the constraints. The solutions of the modified Killing constraint have finite expectation values of geometric quantities. Further, the expectation value of the original Killing constraint vanishes, but its moment is non-vanishing. As the power of the volume grows, the moment of the original constraint grows, while the moments of volume and length both decrease. Thus, these states provide possible kinematic states for flat space, with fluctuations. As a consequence of the regularization of operators, the quantum uncertainty relations between geometric quantities such as length and its conjugate momentum do not reflect naive expectations from the classical Poisson bracket relations. (paper)

  17. Geometrically exact nonlinear analysis of pre-twisted composite rotor blades

    Directory of Open Access Journals (Sweden)

    Li'na SHANG

    2018-02-01

    Full Text Available Modeling of pre-twisted composite rotor blades is very complicated not only because of the geometric non-linearity, but also because of the cross-sectional warping and the transverse shear deformation caused by the anisotropic material properties. In this paper, the geometrically exact nonlinear modeling of a generalized Timoshenko beam with arbitrary cross-sectional shape, generally anisotropic material behavior and large deflections has been presented based on Hodges’ method. The concept of decomposition of rotation tensor was used to express the strain in the beam. The variational asymptotic method was used to determine the arbitrary warping of the beam cross section. The generalized Timoshenko strain energy was derived from the equilibrium equations and the second-order asymptotically correct strain energy. The geometrically exact nonlinear equations of motion were established by Hamilton’s principle. The established modeling was used for the static and dynamic analysis of pre-twisted composite rotor blades, and the analytical results were validated based on experimental data. The influences of the transverse shear deformation on the pre-twisted composite rotor blade were investigated. The results indicate that the influences of the transverse shear deformation on the static deformation and the natural frequencies of the pre-twisted composite rotor blade are related to the length to chord ratio of the blade. Keywords: Geometrically exact, Nonlinear, Pre-twisted composite blade, Transverse shear deformation, Variational asymptotic, Warping

  18. Geometric component of charge pumping current in nMOSFETs due to low-temperature irradiation

    Science.gov (United States)

    Witczak, S. C.; King, E. E.; Saks, N. S.; Lacoe, R. C.; Shaneyfelt, M. R.; Hash, G. L.; Hjalmarson, H. P.; Mayer, D. C.

    2002-12-01

    The geometric component of charge pumping current was examined in n-channel metal-oxide-silicon field effect transistors (MOSFETs) following low-temperature irradiation. In addition to the usual dependencies on channel length and gate bias transition time, the geometric component was found to increase with radiation-induced oxide-trapped charge density and decreasing temperature. A postirradiation injection of electrons into the gate oxide reduces the geometric component along with the density of oxide-trapped charge, which clearly demonstrates that the two are correlated. A fit of the injection data to a first-order model for trapping kinetics indicates that the electron trapping occurs predominantly at a single type of Coulomb-attractive trap site. The geometric component results primarily from the bulk recombination of channel electrons that fail to transport to the source or drain during the transition from inversion to accumulation. The radiation response of these transistors suggests that Coulomb scattering by oxide-trapped charge increases the bulk recombination at low temperatures by impeding electron transport. These results imply that the geometric component must be properly accounted for when charge pumping irradiated n-channel MOSFETs at low temperatures.

  19. Geometric distribution of CuO chains in YBa2Cu3O6+x

    International Nuclear Information System (INIS)

    Matic, V.M.; Lazarov, N.Dj.

    2006-01-01

    Statistics of CuO chains in basal planes of YBa 2 Cu 3 O 6+x high-T c superconductor has been studied in terms of two dimensional asymmetric next-to-nearest-neighbor Ising (ASYNNNI) model, with accentuation on distribution of CuO chains per different chain lengths. It has been shown that the fraction p(l) of CuO chains containing l oxygen ions (i.e., having the length equal to l), satisfies so-called ''law of geometric distribution''p(l)=ω(1-ω) l-1 , where the quantity ω is equal to the inverse of average chain length l av in the system, for given values of oxygen content x and temperature T. In the case of ortho-II (OII) structural phase, the geometric chain probability distribution is shown to hold separately for each of two different sublattices of oxygen sites, commonly known as α 1 and α 2 , with respectively defined l av α 1 (x,T) and l av α 2 (x,T). The theoretically derived result of the chain probability distribution p(l) is shown to be in a remarkable agreement with the results obtained out of extensive Monte Carlo calculations that were made within region of stability of orthorhombic structural phases in (x,T) space. The relevance of chain length distribution for accurate count of the number of transferred electronic holes to superconducting CuO 2 layers has been pointed out and expression for hole concentration has been derived. The concept of critical chain length for charge transfer mechanism was briefly discussed

  20. Image understanding using geometric context

    Science.gov (United States)

    Zhang, Xiaochun; Liu, Chuancai

    2017-07-01

    A Gibbs Sampler based topic model for image annotation, which takes into account the interaction between visual geometric context and related topic, is presented. Most of the existing topic models for scene annotation use segmentation-based algorithm. However, topic models using segmentation algorithm alone sometimes can produce erroneous results when used to annotate real-life scene pictures. Therefore, our algorithm makes use of peaks of image surface instead of segmentation regions. Existing approaches use SIFT algorithm and treat the peaks as round blob features. In this paper, the peaks are treated as anisotropic blob features, which models low level visual elements more precisely. In order to better utilize visual features, our model not only takes into consideration visual codeword, but also considers influence of visual properties to topic formation, such as orientation, width, length and color. The basic idea is based on the assumption that different topics will produce distinct visual appearance, and different visual appearance is helpful to distinguish topics. During the learning stage, each topic will be associated with a set of distributions of visual properties, which depicts appearance of the topic. This paper considers more geometric properties, which will reduce topic uncertainty and learn the images better. Tested with Corel5K, SAIAPR-TC12 and Espgame100k Datasets, our method performs moderately better than some state of the arts methods.

  1. Noble gas bond and the behaviour of XeO3 under pressure.

    Science.gov (United States)

    Hou, Chunju; Wang, Xianlong; Botana, Jorge; Miao, Maosheng

    2017-10-18

    Over the past few decades, the concept of hydrogen bonds, in which hydrogen is electrophilic, has been extended to halogen bonds, chalcogen bonds and pnicogen bonds. Herein, we show that such a non-covalent bonding also exists in noble gas compounds. Using first principles calculations, we illustrate the OXe-O bond in molecular crystal XeO 3 and its effect on the behavior of this compound under pressure. Our calculations show that the covalent Xe-O bond lengths were elongated with increasing pressure and correspondingly the Xe-O stretching vibration frequencies were red shifted, which is similar to the change of H-bonds under pressure. The OXe-O bond and related hopping of O between neighboring Xe sites also correspond to the structural changes in the XeO 3 compounds at about 2 GPa. Our study extends the concept of hydrogen bonding to include all p-block elements and show a new bonding type for Noble gas elements in which it acts as an electrophilic species.

  2. Geometrical parton

    Energy Technology Data Exchange (ETDEWEB)

    Ebata, T [Tohoku Univ., Sendai (Japan). Coll. of General Education

    1976-06-01

    The geometrical distribution inferred from the inelastic cross section is assumed to be proportional to the partial waves. The precocious scaling and the Q/sup 2/-dependence of various quantities are treated from the geometrical point of view. It is shown that the approximate conservation of the orbital angular momentum may be a very practical rule to understand the helicity structure of various hadronic and electromagnetic reactions. The rule can be applied to inclusive reactions as well. The model is also applied to large angle processes. Through the discussion, it is suggested that many peculiar properties of the quark-parton can be ascribed to the geometrical effects.

  3. Bat Species Comparisons Based on External Morphology: A Test of Traditional versus Geometric Morphometric Approaches.

    Science.gov (United States)

    Schmieder, Daniela A; Benítez, Hugo A; Borissov, Ivailo M; Fruciano, Carmelo

    2015-01-01

    External morphology is commonly used to identify bats as well as to investigate flight and foraging behavior, typically relying on simple length and area measures or ratios. However, geometric morphometrics is increasingly used in the biological sciences to analyse variation in shape and discriminate among species and populations. Here we compare the ability of traditional versus geometric morphometric methods in discriminating between closely related bat species--in this case European horseshoe bats (Rhinolophidae, Chiroptera)--based on morphology of the wing, body and tail. In addition to comparing morphometric methods, we used geometric morphometrics to detect interspecies differences as shape changes. Geometric morphometrics yielded improved species discrimination relative to traditional methods. The predicted shape for the variation along the between group principal components revealed that the largest differences between species lay in the extent to which the wing reaches in the direction of the head. This strong trend in interspecific shape variation is associated with size, which we interpret as an evolutionary allometry pattern.

  4. Bat Species Comparisons Based on External Morphology: A Test of Traditional versus Geometric Morphometric Approaches.

    Directory of Open Access Journals (Sweden)

    Daniela A Schmieder

    Full Text Available External morphology is commonly used to identify bats as well as to investigate flight and foraging behavior, typically relying on simple length and area measures or ratios. However, geometric morphometrics is increasingly used in the biological sciences to analyse variation in shape and discriminate among species and populations. Here we compare the ability of traditional versus geometric morphometric methods in discriminating between closely related bat species--in this case European horseshoe bats (Rhinolophidae, Chiroptera--based on morphology of the wing, body and tail. In addition to comparing morphometric methods, we used geometric morphometrics to detect interspecies differences as shape changes. Geometric morphometrics yielded improved species discrimination relative to traditional methods. The predicted shape for the variation along the between group principal components revealed that the largest differences between species lay in the extent to which the wing reaches in the direction of the head. This strong trend in interspecific shape variation is associated with size, which we interpret as an evolutionary allometry pattern.

  5. Local electronic and geometric structures of silicon atoms implanted in graphite

    International Nuclear Information System (INIS)

    Baba, Yuji; Sekiguchi, Tetsuhiro; Shimoyama, Iwao

    2002-01-01

    Low-energy Si + ions were implanted in highly oriented pyrolitic graphite (HOPG) up to 1% of surface atomic concentration, and the local electronic and geometric structures around the silicon atoms were in situ investigated by means of the Si K-edge X-ray absorption near-edge structure (XANES) and X-ray photoelectron spectroscopy using linearly polarized synchrotron radiation. The resonance peak appeared at 1839.5 eV in the Si K-edge XANES spectra for Si + -implanted HOPG. This energy is lower than those of the Si 1s→σ * resonance peaks in any other Si-containing materials. The intensity of the resonance peak showed strong polarization dependence, which suggests that the final state orbitals around the implanted Si atoms have π * -like character. It is concluded that the σ-type Si-C bonds produced by the Si + -ion implantation are nearly parallel to the graphite plane, and Si x C phase forms two-dimensionally spread graphite-like layer with sp 2 bonds

  6. Shaping tissues by balancing active forces and geometric constraints

    Science.gov (United States)

    Foolen, Jasper; Yamashita, Tadahiro; Kollmannsberger, Philip

    2016-02-01

    matrix organization under geometric constraints across multiple length and time scales.

  7. Shaping tissues by balancing active forces and geometric constraints

    International Nuclear Information System (INIS)

    Foolen, Jasper; Yamashita, Tadahiro; Kollmannsberger, Philip

    2016-01-01

    and matrix organization under geometric constraints across multiple length and time scales. (topical review)

  8. 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....

  9. A theoretical perspective of the nature of hydrogen-bond types - the atoms in molecules approach

    Science.gov (United States)

    Vijaya Pandiyan, B.; Kolandaivel, P.; Deepa, P.

    2014-06-01

    Hydrogen bonds and their strength were analysed based on their X-H proton-donor bond properties and the parameters of the H-Y distance (Y proton acceptor). Strong, moderate and weak interactions in hydrogen-bond types were verified through the proton affinities of bases (PA), deprotanation enthalpies of acids (DPE) and the chemical shift (σ). The aromaticity and anti-aromaticity were analysed by means of the NICS (0) (nucleus-independent chemical shift), NICS (1) and ΔNICS (0), ΔNICS (1) of hydrogen-bonded molecules. The strength of a hydrogen bond depends on the capacity of hydrogen atom engrossing into the electronegative acceptor atom. The correlation between the above parameters and their relations were discussed through curve fitting. Bader's theory of atoms in molecules has been applied to estimate the occurrence of hydrogen bonds through eight criteria reported by Popelier et al. The lengths and potential energy shifts have been found to have a strong negative linear correlation, whereas the lengths and Laplacian shifts have a strong positive linear correlation. This study illustrates the common factors responsible for strong, moderate and weak interactions in hydrogen-bond types.

  10. Molecular Structure And Vibrational Frequencies of Tetrafluoro isophthalonitrile By Hartree-Fock And Density Functional Theory Calculations

    International Nuclear Information System (INIS)

    Ayikoglu, A.

    2008-01-01

    The molecular structure, vibrational frequencies and corresponding vibrational assignments of tetrafluoro isophthalonitrile (TFPN) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were utilized in the CS symmetry of TFPN. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that the B3LYP method is superior to the HF method for both the vibrational frequencies and geometric parameters

  11. From Concrete to Abstract in the Measurement of Length

    International Nuclear Information System (INIS)

    Stephanou, Andreas; Fisher, William P Jr

    2013-01-01

    The concatenation of units of length is widely viewed as the paradigmatic expression of fundamental measurement. Survey, assessment, and test scores in educational and psychological measurement are often interpreted in ways that assume a concatenation of units to have been established, even though these assumptions are rarely stated or tested. A concatenation model for measurement is shown to be equivalent to a Rasch model: any two units of measurement placed end to end must together be of the same length as either one of them added to itself. This additive principle and a concatenation model of measurement together serve as a heuristic guide for organizing two experimental approaches to calibrating instruments for measuring length. The capacity to reproduce the unit of measurement from theory with no need for repeated empirical calibration experiments, as in the geometrical bisection of the line and the resultant halving of the length measure, is highlighted as essential to demonstrating a thorough understanding of the construct

  12. Physical mechanisms of copper-copper wafer bonding

    International Nuclear Information System (INIS)

    Rebhan, B.; Hingerl, K.

    2015-01-01

    The study of the physical mechanisms driving Cu-Cu wafer bonding allowed for reducing the bonding temperatures below 200 °C. Metal thermo-compression Cu-Cu wafer bonding results obtained at such low temperatures are very encouraging and suggest that the process is possible even at room temperature if some boundary conditions are fulfilled. Sputtered (PVD) and electroplated Cu thin layers were investigated, and the analysis of both metallization techniques demonstrated the importance of decreasing Cu surface roughness. For an equal surface roughness, the bonding temperature of PVD Cu wafers could be even further reduced due to the favorable microstructure. Their smaller grain size enhances the length of the grain boundaries (observed on the surface prior bonding), acting as efficient mass transfer channels across the interface, and hence the grains are able to grow over the initial bonding interface. Due to the higher concentration of random high-angle grain boundaries, this effect is intensified. The model presented is explaining the microstructural changes based on atomic migration, taking into account that the reduction of the grain boundary area is the major driving force to reduce the Gibbs free energy, and predicts the subsequent microstructure evolution (grain growth) during thermal annealing

  13. Driving force for hydrophobic interaction at different length scales.

    Science.gov (United States)

    Zangi, Ronen

    2011-03-17

    We study by molecular dynamics simulations the driving force for the hydrophobic interaction between graphene sheets of different sizes down to the atomic scale. Similar to the prediction by Lum, Chandler, and Weeks for hard-sphere solvation [J. Phys. Chem. B 1999, 103, 4570-4577], we find the driving force to be length-scale dependent, despite the fact that our model systems do not exhibit dewetting. For small hydrophobic solutes, the association is purely entropic, while enthalpy favors dissociation. The latter is demonstrated to arise from the enhancement of hydrogen bonding between the water molecules around small hydrophobes. On the other hand, the attraction between large graphene sheets is dominated by enthalpy which mainly originates from direct solute-solute interactions. The crossover length is found to be inside the range of 0.3-1.5 nm(2) of the surface area of the hydrophobe that is eliminated in the association process. In the large-scale regime, different thermodynamic properties are scalable with this change of surface area. In particular, upon dimerization, a total and a water-induced stabilization of approximately 65 and 12 kJ/mol/nm(2) are obtained, respectively, and on average around one hydrogen bond is gained per 1 nm(2) of graphene sheet association. Furthermore, the potential of mean force between the sheets is also scalable except for interplate distances smaller than 0.64 nm which corresponds to the region around the barrier for removing the last layer of water. It turns out that, as the surface area increases, the relative height of the barrier for association decreases and the range of attraction increases. It is also shown that, around small hydrophobic solutes, the lifetime of the hydrogen bonds is longer than in the bulk, while around large hydrophobes it is the same. Nevertheless, the rearrangement of the hydrogen-bond network for both length-scale regimes is slower than in bulk water. © 2011 American Chemical Society

  14. Effect of geometrical optimization on the treatment volumes and the dose homogeneity of biplane interstitial brachytherapy implants

    International Nuclear Information System (INIS)

    Anacak, Yavuz; Esassolak, Mustafa; Aydin, Ayhan; Aras, Arif; Olacak, Ibrahim; Haydaroglu, Ayfer

    1997-01-01

    Background and purpose: The isodose distributions of HDR stepping source brachytherapy implants can be modified by changing dwell times and this procedure is called optimization. The purpose of this study is to evaluate the effect of geometrical optimization on the brachytherapy volumes and the dose homogeneity inside the implant and to compare them with non-optimized counterparts. Material and methods: A set of biplane breast implants consisting of 84 different configurations have been digitized by the planning computer and volumetric analysis was performed for both non-optimized and geometrically optimized implants. Treated length (T L ), treated volume (V 100 ), irradiated volume (V 50 ), overdose volume (V 200 ) and quality index (QI) have been calculated for every non-optimized implant and compared to its corresponding geometrically optimized implant having a similar configuration and covering the same target length. Results: The mean T L was 74.48% of the active length (A L ) for non-optimized implants and was 91.87% for optimized implants (P 50 /V 100 value was 2.71 for non-optimized implants and 2.65 for optimized implants (P 200 /V 100 value was 0.09 for non-optimized implants and 0.10 for optimized implants (P < 0.001). Conclusions: By performing geometrical optimization it is possible to implant shorter needles for a given tumour to adequately cover the target volume with the reference isodose and thus surgical damage is reduced. The amount of healthy tissues outside the target receiving considerable radiation is significantly reduced due to the decrease in irradiated volume. Dose homogeneity inside the implant is significantly improved. Although there is a slight increase of overdose volume inside the implant, this increase is considered to be negligible in clinical applications

  15. Geometric Design Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — Purpose: The mission of the Geometric Design Laboratory (GDL) is to support the Office of Safety Research and Development in research related to the geometric design...

  16. A geometric parameter study of piezoelectric coverage on a rectangular cantilever energy harvester

    International Nuclear Information System (INIS)

    Patel, R; McWilliam, S; Popov, A A

    2011-01-01

    This paper proposes a versatile model for optimizing the performance of a rectangular cantilever beam piezoelectric energy harvester used to convert ambient vibrations into electrical energy. The developed model accounts for geometric changes to the natural frequencies, mode shapes and damping in the structure. This is achieved through the combination of finite element modelling and a distributed parameter electromechanical model, including load resistor and charging capacitor models. The model has the potential for use in investigating the influence of numerous geometric changes on harvester performance, and incorporates a model for accounting for changes in damping as the geometry changes. The model is used to investigate the effects of substrate and piezoelectric layer length, and piezoelectric layer thickness on the performance of a microscale device. Findings from a parameter study indicate the existence of an optimum sample length due to increased mechanical damping for longer beams and improved power output using thicker piezoelectric layers. In practice, harvester design is normally based around a fixed operating frequency for a particular application, and improved performance is often achieved by operating at or near resonance. To achieve unbiased comparisons between different harvester designs, parameter studies are performed by changing multiple parameters simultaneously with the natural frequency held fixed. Performance enhancements were observed using shorter piezoelectric layers as compared to the conventional design, in which the piezoelectric layer and substrate are of equal length

  17. An experimentally validated model for geometrically nonlinear plucking-based frequency up-conversion in energy harvesting

    Science.gov (United States)

    Kathpalia, B.; Tan, D.; Stern, I.; Erturk, A.

    2018-01-01

    It is well known that plucking-based frequency up-conversion can enhance the power output in piezoelectric energy harvesting by enabling cyclic free vibration at the fundamental bending mode of the harvester even for very low excitation frequencies. In this work, we present a geometrically nonlinear plucking-based framework for frequency up-conversion in piezoelectric energy harvesting under quasistatic excitations associated with low-frequency stimuli such as walking and similar rigid body motions. Axial shortening of the plectrum is essential to enable plucking excitation, which requires a nonlinear framework relating the plectrum parameters (e.g. overlap length between the plectrum and harvester) to the overall electrical power output. Von Kármán-type geometrically nonlinear deformation of the flexible plectrum cantilever is employed to relate the overlap length between the flexible (nonlinear) plectrum and the stiff (linear) harvester to the transverse quasistatic tip displacement of the plectrum, and thereby the tip load on the linear harvester in each plucking cycle. By combining the nonlinear plectrum mechanics and linear harvester dynamics with two-way electromechanical coupling, the electrical power output is obtained directly in terms of the overlap length. Experimental case studies and validations are presented for various overlap lengths and a set of electrical load resistance values. Further analysis results are reported regarding the combined effects of plectrum thickness and overlap length on the plucking force and harvested power output. The experimentally validated nonlinear plectrum-linear harvester framework proposed herein can be employed to design and optimize frequency up-conversion by properly choosing the plectrum parameters (geometry, material, overlap length, etc) as well as the harvester parameters.

  18. Chemical Speciation and Bond Lengths of Organic Solutes by Core-Level Spectroscopy: pH and Solvent Influence on p-Aminobenzoic Acid.

    Science.gov (United States)

    Stevens, Joanna S; Gainar, Adrian; Suljoti, Edlira; Xiao, Jie; Golnak, Ronny; Aziz, Emad F; Schroeder, Sven L M

    2015-05-04

    Through X-ray absorption and emission spectroscopies, the chemical, electronic and structural properties of organic species in solution can be observed. Near-edge X-ray absorption fine structure (NEXAFS) and resonant inelastic X-ray scattering (RIXS) measurements at the nitrogen K-edge of para-aminobenzoic acid reveal both pH- and solvent-dependent variations in the ionisation potential (IP), 1s→π* resonances and HOMO-LUMO gap. These changes unequivocally identify the chemical species (neutral, cationic or anionic) present in solution. It is shown how this incisive chemical state sensitivity is further enhanced by the possibility of quantitative bond length determination, based on the analysis of chemical shifts in IPs and σ* shape resonances in the NEXAFS spectra. This provides experimental access to detecting even minor variations in the molecular structure of solutes in solution, thereby providing an avenue to examining computational predictions of solute properties and solute-solvent interactions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Energy Tunneling Behavior in Geometrically Separated Wave Guides

    Directory of Open Access Journals (Sweden)

    M. Omar

    2017-10-01

    Full Text Available In this paper, characteristics of energy tunneling channel between the waveguides geometrically separated by a coaxial cable are studied.  The novel aspect of design is use of coaxial channel to connect the waveguides while maintaining the energy tunneling phenomena. As anticipated the tunneling frequency depends upon the length of wire inside the waveguide and the length of the coaxial cable. The tunneling frequency also depends upon the dielectric constant of the material inside the waveguide and coaxial cable.  At tunneling frequency the field strength (E and H in the channel is extremely high, making the channel extremely sensitive to small change in permittivity of dielectric occupying the channel.  The advantage of the proposed design is, its ability to tune to desired tunneling frequency just by changing the length of the coaxial cable without the need to redesign the waveguide height to accommodate the long tunneling wires. This structure can be used as dielectric sensor both for solid or liquid dielectrics just by placing the sample in coaxial cable cavity, contrary to previously report work where the sample has to be placed inside the waveguide.

  20. Analyses of Non-bonding Length, Partial Atomics Charge and Electrostatic Energy from Molecular Dynamics Simulation of Phospholipase A2 – Substrate

    Directory of Open Access Journals (Sweden)

    Nirwan Syarif

    2016-11-01

    Full Text Available This paper reports molecular dynamics simulation of phospholipase A2 (PLA2– substrate that has been done. Non-bonding length, partial atomic charge and electrostatic energy were used to evaluation the interaction between PLA2 and substrate. The research was subjected for three types of PLA2 of different sources, i.e, homo sapien, bovinus and porcinus, by using computer files of their molecular structures. The files with code 3elo, 1bp2, dan 1y6o were downloaded from protein data bank. Substrate structure can be found in 1y60 and was separated from its enzyme structure and docked into two other PLA2 structures for simulation purpose. Molecular dynamics simulations were done for 30000 steps with constant in number of molecules, volume and temperature (NVT. The results showed the existing of flip-flop mechanism as basic feature of PLA2 – substrate reactions. Interaction length analysis results indicated the presence of water molecules on the structures of 1bp2 and 3elo at the time of the simulation was completed. The existence of aspagine at the reaction site confirmed the theory that this amino acid is responsible for the survival of the reaction. the electrostatic energy increased substantially in the interaction after homo sapien PLA2 (3elo and Bovinus (1bp2 with the substrate. Inverse effect took place in the PLA porcinus (1y6o.

  1. Occurrence of protein disulfide bonds in different domains of life: a comparison of proteins from the Protein Data Bank.

    Science.gov (United States)

    Bošnjak, I; Bojović, V; Šegvić-Bubić, T; Bielen, A

    2014-03-01

    Disulfide bonds (SS bonds) are important post-translational modifications of proteins. They stabilize a three-dimensional (3D) structure (structural SS bonds) and also have the catalytic or regulatory functions (redox-active SS bonds). Although SS bonds are present in all groups of organisms, no comparative analyses of their frequency in proteins from different domains of life have been made to date. Using the Protein Data Bank, the number and subcellular locations of SS bonds in Archaea, Bacteria and Eukarya have been compared. Approximately three times higher frequency of proteins with SS bonds in eukaryotic secretory organelles (e.g. endoplasmic reticulum) than in bacterial periplasmic/secretory pathways was calculated. Protein length also affects the SS bond frequency: the average number of SS bonds is positively correlated with the length for longer proteins (>200 amino acids), while for the shorter and less stable proteins (proteins (250-350 amino acids) indicated a high number of SS bonds only in Archaea which could be explained by the need for additional protein stabilization in hyperthermophiles. The results emphasize higher capacity for the SS bond formation and isomerization in Eukarya when compared with Archaea and Bacteria.

  2. Structure and bonding in compounds containing the NpO2+ and NpO22+ ions

    International Nuclear Information System (INIS)

    Musikas, C.; Burns, J.H.

    1975-01-01

    Studies of oxo cations of Np(V) and Np(VI) were made on single crystals using X-ray diffraction and spectroscopic methods. Quantitative measurements of the geometry of the triatomic ion and its uranyl(VI) analog made it possible to assess the effects on bond lengths of the nature of equatorial secondary bonds, the change in valence from V to VI, and the actinide contraction. Absorption spectra showed marked changes in the solid state compared to the same ion in solution, especially anisotropy with crystal orientation (dichroism). The compounds analyzed were Na 4 NpO 2 (O 2 ) 3 .9H 2 O, Na 4 UO 2 (O 2 ) 3 .9H 2 O, K 4 NpO 2 (CO 3 ) 3 , and BaNpO 2 (H 3 C 2 O 2 ).2H 2 O. All actinyl ions were found to be linear. The largest difference in M=O bond lengths is between 1.776 in the compound having the relatively weak secondary linkage to carbonate, and 1.843 A in which the peroxide forms much stronger covalent bonds. Between compounds identical except for change of U to Np the M=O bond length contracts by only about 0.01 A. However an elongation of about 0.11A is observed when neptunium(VI) is reduced to neptunium(V) without change in the equatorial ligand. (U.S.)

  3. Performance of various density functionals for the hydrogen bonds in DNA base pairs

    NARCIS (Netherlands)

    van der Wijst, T.; Fonseca Guerra, C.; Swart, M.; Bickelhaupt, F.M.

    2006-01-01

    We have investigated the performance of seven popular density functionals (B3LYP, BLYP, BP86, mPW, OPBE, PBE, PW91) for describing the geometry and stability of the hydrogen bonds in DNA base pairs. For the gas-phase situation, the hydrogen-bond lengths and strengths in the DNA pairs have been

  4. Peculiarities of structure of rare earth β-diketonates and carboxylates with mostly ionic type of bond

    International Nuclear Information System (INIS)

    Kuz'mina, N.P.; Martynenko, L.I.

    1996-01-01

    X-ray diffraction data on β-diketonates and carboxylates of rare earths (3) have been analyzed. Essential features of the compounds structure have been formulated. It is shown that in the compounds mentioned irregular distortions of chelate cycles over the length and angles of bonds are observed, there is no regularity in the ratios of metal-ligand bridge and chelate bond lengths both in the series of compounds of different composition and inside one compound. 2 refs

  5. Ab Initio Calculations on Halogen Bond Between N-Br and Electron-donating Groups

    Institute of Scientific and Technical Information of China (English)

    WANG Yan-hua; CHEN Xue-song; ZOU Jian-wei; YU Qing-sen

    2007-01-01

    Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ* to gain a deeper insight into the nature of the N-Br halogen stronger halogen-bonding complex than the C-Br. A comparison of neutral hydrogen bond complex series reveals that the electron-donating capacities of the atoms decrease in the order, N>O>S; O(sp3)>O(sp2), which is adequate for the C-Br halogen bonding. Interaction energies, in conjunction with the geometrical parameters show that the affinitive capacity of trihalide anions X-3 with N-bromosuccinimide are markedly lower than that of the corresponding X- with N-bromosuccinimide, even lower than those of neutral molecules with N-bromosuccinimide. AIM analyses further confirmed the above results.

  6. The effect of photometric and geometric context on photometric and geometric lightness effects.

    Science.gov (United States)

    Lee, Thomas Y; Brainard, David H

    2014-01-24

    We measured the lightness of probe tabs embedded at different orientations in various contextual images presented on a computer-controlled stereo display. Two background context planes met along a horizontal roof-like ridge. Each plane was a graphic rendering of a set of achromatic surfaces with the simulated illumination for each plane controlled independently. Photometric context was varied by changing the difference in simulated illumination intensity between the two background planes. Geometric context was varied by changing the angle between them. We parsed the data into separate photometric effects and geometric effects. For fixed geometry, varying photometric context led to linear changes in both the photometric and geometric effects. Varying geometric context did not produce a statistically reliable change in either the photometric or geometric effects.

  7. Geometric modeling of controlled third-class hinged mechanisms with a stand in one extreme position for cyclic automatic machines

    Science.gov (United States)

    Khomchenko, V. G.; Varepo, L. G.; Glukhov, V. I.; Krivokhatko, E. A.

    2017-06-01

    The geometric model for the synthesis of third-class lever mechanisms is proposed, which allows, by changing the length of the auxiliary link and the position of its fixed hinge, to rearrange the movement of the working organ onto the cyclograms with different predetermined dwell times. It is noted that with the help of the proposed model, at the expense of the corresponding geometric constructions, the best uniform Chebyshev approximation can be achieved at the interval of the standstill.

  8. Effects of major geometric variations between intracavitary applications on pear-shaped isodose dimension in cancer of the cervix

    International Nuclear Information System (INIS)

    Kim, R. Y.

    1996-01-01

    PURPOSE: The basic principal of intracavitary brachytherapy for cancer of the cervix is based on specific loading rules to achieve a pear-shaped isodose distribution centered around the cervix. Recently, ICRU Report 38 recommends a dose reference volume for reporting. Our previous studies have confirmed that there is considerable variations of geometry between applications. This study is to evaluate the effect of major geometric variations on pear-shaped isodose dimension in manual afterloading low-dose-rate system. MATERIAL AND METHODS: One hundred orthogonal films of 50 patients with cancer of the cervix (2 applications/patient) were reviewed for comparative measurements of geometric variations between applications. Major geometric variations were found for 13 patients in lengths of tandem, 7 patients in colpostats separation and 16 patients in vaginal packing. The direct measurement of these geometric variations were compared with the three-dimensional measurement of the pear-shaped isodose enclosed by the point A between the two applications. RESULTS: The geometric variations in the width of colpostats separation and length of tandem were directly related to the width and height of the pear-shaped isodose dimension. The geometric relationship between the colpostats and distal tandem had an important effect on the thickness of the pear-shape. In optimization of poor geometry for rectum or bladder wall, high dose volume centered around the cervix is reduced without changing the overall pear-shaped volume due to changing configuration of the pear-shaped isodose. In our selected patients with two applications, variations in vaginal packing had no direct effect on the width and thickness of the pear-shape due to other variables. CONCLUSION: Major geometric variations between applications greatly affect the dimension of the pear-shaped isodose distribution. Optimization of poor geometry is quite limited without compromising the high-dose volume centered around the

  9. Influence of the gauge length on the accuracy of long-gauge sensors employed in monitoring of prismatic beams

    International Nuclear Information System (INIS)

    Glisic, Branko

    2011-01-01

    Depending on the geometric basis of measurement (gauge length), discrete strain sensors used in structural monitoring of civil engineering structures can be considered as short-gauge sensors or long-gauge sensors. Long-gauge sensors measure average strain over the gauge lengths and are used for global monitoring of structures, in particular, those built of inhomogeneous materials. However, the strain distribution along the sensor's gauge length may be nonlinear and the measured average strain value that is commonly attributed to the midpoint of the sensor may be different from the real value of strain at that point. Consequently, excessively long sensors may feature significant errors in measurement. However, short-gauge sensors are more susceptible to other types of measurement error, most notably, error caused by discontinuities (open cracks) distributed in the monitored material. Thus an optimum gauge length is to be found. The error in average strain measurement inherent to the sensor's gauge length introduced by the strain distribution and discontinuities in the monitored material is modelled for the most common applications met in civil engineering practice. The modelling takes into account the geometric properties of the monitored structure and various load cases. Guidelines for the selection of an appropriate gauge length are proposed, and tables for measurement error estimation are presented

  10. Amorphous chalcogenides as random octahedrally bonded solids: I. Implications for the first sharp diffraction peak, photodarkening, and Boson peak

    Science.gov (United States)

    Lukyanov, Alexey; Lubchenko, Vassiliy

    2017-09-01

    We develop a computationally efficient algorithm for generating high-quality structures for amorphous materials exhibiting distorted octahedral coordination. The computationally costly step of equilibrating the simulated melt is relegated to a much more efficient procedure, viz., generation of a random close-packed structure, which is subsequently used to generate parent structures for octahedrally bonded amorphous solids. The sites of the so-obtained lattice are populated by atoms and vacancies according to the desired stoichiometry while allowing one to control the number of homo-nuclear and hetero-nuclear bonds and, hence, effects of the mixing entropy. The resulting parent structure is geometrically optimized using quantum-chemical force fields; by varying the extent of geometric optimization of the parent structure, one can partially control the degree of octahedrality in local coordination and the strength of secondary bonding. The present methodology is applied to the archetypal chalcogenide alloys AsxSe1-x. We find that local coordination in these alloys interpolates between octahedral and tetrahedral bonding but in a non-obvious way; it exhibits bonding motifs that are not characteristic of either extreme. We consistently recover the first sharp diffraction peak (FSDP) in our structures and argue that the corresponding mid-range order stems from the charge density wave formed by regions housing covalent and weak, secondary interactions. The number of secondary interactions is determined by a delicate interplay between octahedrality and tetrahedrality in the covalent bonding; many of these interactions are homonuclear. The present results are consistent with the experimentally observed dependence of the FSDP on arsenic content, pressure, and temperature and its correlation with photodarkening and the Boson peak. They also suggest that the position of the FSDP can be used to infer the effective particle size relevant for the configurational equilibration in

  11. Geometric group theory

    CERN Document Server

    Druţu, Cornelia

    2018-01-01

    The key idea in geometric group theory is to study infinite groups by endowing them with a metric and treating them as geometric spaces. This applies to many groups naturally appearing in topology, geometry, and algebra, such as fundamental groups of manifolds, groups of matrices with integer coefficients, etc. The primary focus of this book is to cover the foundations of geometric group theory, including coarse topology, ultralimits and asymptotic cones, hyperbolic groups, isoperimetric inequalities, growth of groups, amenability, Kazhdan's Property (T) and the Haagerup property, as well as their characterizations in terms of group actions on median spaces and spaces with walls. The book contains proofs of several fundamental results of geometric group theory, such as Gromov's theorem on groups of polynomial growth, Tits's alternative, Stallings's theorem on ends of groups, Dunwoody's accessibility theorem, the Mostow Rigidity Theorem, and quasiisometric rigidity theorems of Tukia and Schwartz. This is the f...

  12. Blue-shifted and red-shifted hydrogen bonds: Theoretical study of the CH3CHO· · ·HNO complexes

    Science.gov (United States)

    Yang, Yong; Zhang, Weijun; Gao, Xiaoming

    The blue-shifted and red-shifted H-bonds have been studied in complexes CH3CHO?HNO. At the MP2/6-31G(d), MP2/6-31+G(d,p) MP2/6-311++G(d,p), B3LYP/6-31G(d), B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) levels, the geometric structures and vibrational frequencies of complexes CH3CHO?HNO are calculated by both standard and CP-corrected methods, respectively. Complex A exhibits simultaneously red-shifted C bond H?O and blue-shifted N bond H?O H-bonds. Complex B possesses simultaneously two blue-shifted H-bonds: C bond H?O and N bond H?O. From NBO analysis, it becomes evident that the red-shifted C bond H?O H-bond can be explained on the basis of the two opposite effects: hyperconjugation and rehybridization. The blue-shifted C bond H?O H-bond is a result of conjunct C bond H bond strengthening effects of the hyperconjugation and the rehybridization due to existence of the significant electron density redistribution effect. For the blue-shifted N bond H?O H-bonds, the hyperconjugation is inhibited due to existence of the electron density redistribution effect. The large blue shift of the N bond H stretching frequency is observed because the rehybridization dominates the hyperconjugation.

  13. Bonding techniques for flexural strengthening of R.C. beams using CFRP laminates

    Directory of Open Access Journals (Sweden)

    Alaa Morsy

    2013-09-01

    Full Text Available This paper presents an experimental study of an alternative method of attaching FRP laminates to reinforced concrete beams by the way of fasting steel rivets through the FRP laminate and concrete substrate. Five full scale R.C. beams were casted and strengthened in flexural using FRP laminate bonded with conventional epoxy and compared with other beams strengthened with FRP laminate and bonded with fastener “steel rivets” of 50 mm length and 10 mm diameter. Based on experimental evidence the beam strengthened with conventional bonding methods failed due to de-bonding with about 13% increase over the un-strengthened beam. On the other hand, the beams strengthened with FRP laminate and bonded by four steel fastener rivets only failed by de-bonding also but at higher flexural capacity with increase 19% over the un-strengthened beam.

  14. Physical mechanisms of Cu-Cu wafer bonding

    International Nuclear Information System (INIS)

    Rebhan, B.

    2014-01-01

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

  15. Hydrogen bonded networks in formamide [HCONH2]n (n = 1 – 10 ...

    Indian Academy of Sciences (India)

    gns

    Table S1: Comparison of interaction energy (I.E) in kcal/mol in four arrangements of formamide n=1-10 at B3LYP/D95** level of theory. n = #monomers. Table S2: O---H bond length (in Å) for formamide clusters n = (2-10). Table S3: N-H bond stretching frequency (in cm-1) for four arrangements of formamide clusters n.

  16. Molecular Structure And Vibrational Frequencies of 2,3,4 Nitro anilines By Hartree-Fock And Density Functional Theory Calculations

    International Nuclear Information System (INIS)

    Sert, Y.

    2008-01-01

    The optimised molecular structure, vibrational frequencies and corresponding vibrational assignments of 2-, 3- and 4- nitro anilines have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were adapted to the C S symmetries of all the molecules. The calculated vibrational frequencies and geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the experimental and theoretical results showed that the HF method is superior to the B3LYP method for both the vibrational frequencies and geometric parameters

  17. On geometrized gravitation theories

    International Nuclear Information System (INIS)

    Logunov, A.A.; Folomeshkin, V.N.

    1977-01-01

    General properties of the geometrized gravitation theories have been considered. Geometrization of the theory is realized only to the extent that by necessity follows from an experiment (geometrization of the density of the matter Lagrangian only). Aor a general case the gravitation field equations and the equations of motion for matter are formulated in the different Riemann spaces. A covariant formulation of the energy-momentum conservation laws is given in an arbitrary geometrized theory. The noncovariant notion of ''pseudotensor'' is not required in formulating the conservation laws. It is shown that in the general case (i.e., when there is an explicit dependence of the matter Lagrangian density on the covariant derivatives) a symmetric energy-momentum tensor of the matter is explicitly dependent on the curvature tensor. There are enlisted different geometrized theories that describe a known set of the experimental facts. The properties of one of the versions of the quasilinear geometrized theory that describes the experimental facts are considered. In such a theory the fundamental static spherically symmetrical solution has a singularity only in the coordinate origin. The theory permits to create a satisfactory model of the homogeneous nonstationary Universe

  18. Geometric metamorphosis.

    Science.gov (United States)

    Niethammer, Marc; Hart, Gabriel L; Pace, Danielle F; Vespa, Paul M; Irimia, Andrei; Van Horn, John D; Aylward, Stephen R

    2011-01-01

    Standard image registration methods do not account for changes in image appearance. Hence, metamorphosis approaches have been developed which jointly estimate a space deformation and a change in image appearance to construct a spatio-temporal trajectory smoothly transforming a source to a target image. For standard metamorphosis, geometric changes are not explicitly modeled. We propose a geometric metamorphosis formulation, which explains changes in image appearance by a global deformation, a deformation of a geometric model, and an image composition model. This work is motivated by the clinical challenge of predicting the long-term effects of traumatic brain injuries based on time-series images. This work is also applicable to the quantification of tumor progression (e.g., estimating its infiltrating and displacing components) and predicting chronic blood perfusion changes after stroke. We demonstrate the utility of the method using simulated data as well as scans from a clinical traumatic brain injury patient.

  19. Bane of Hydrogen-Bond Formation on the Photoinduced Charge-Transfer Process in Donor–Acceptor Systems

    KAUST Repository

    Alsam, Amani Abdu

    2017-03-14

    Controlling the ultrafast dynamical process of photoinduced charge transfer at donor acceptor interfaces remains a major challenge for physical chemistry and solar cell communities. The process is complicated by the involvement of other complex dynamical processes, including hydrogen bond formation, energy transfer, and solvation dynamics occurring on similar time scales. In this study, we explore the remarkable impact of hydrogen-bond formation on the interfacial charge transfer between a negatively charged electron donating anionic porphyrin and a positively charged electron accepting pi-conjugated polymer, as a model system in solvents with different polarities and capabilities for hydiogen bonding using femtosecond transient absorption spectroscopy. Unlike the conventional understanding of the key role of hydrogen bonding in promoting the charge-transfer process, our steadystate and time-resolved results reveal that the intervening hydrogen-bonding environment and, consequently, the probable longer spacing between the donor and acceptor molecules significantly hinders the charge-transfer process between them. These results show that site-specific hydrogen bonding and geometric considerations between donor and acceptor can be exploited to control both the charge-transfer dynamics and its efficiency not only at donor acceptor interfaces but also in complex biological systems.

  20. Influence of stochastic geometric imperfections on the load-carrying behaviour of thin-walled structures using constrained random fields

    Science.gov (United States)

    Lauterbach, S.; Fina, M.; Wagner, W.

    2018-04-01

    Since structural engineering requires highly developed and optimized structures, the thickness dependency is one of the most controversially debated topics. This paper deals with stability analysis of lightweight thin structures combined with arbitrary geometrical imperfections. Generally known design guidelines only consider imperfections for simple shapes and loading, whereas for complex structures the lower-bound design philosophy still holds. Herein, uncertainties are considered with an empirical knockdown factor representing a lower bound of existing measurements. To fully understand and predict expected bearable loads, numerical investigations are essential, including geometrical imperfections. These are implemented into a stand-alone program code with a stochastic approach to compute random fields as geometric imperfections that are applied to nodes of the finite element mesh of selected structural examples. The stochastic approach uses the Karhunen-Loève expansion for the random field discretization. For this approach, the so-called correlation length l_c controls the random field in a powerful way. This parameter has a major influence on the buckling shape, and also on the stability load. First, the impact of the correlation length is studied for simple structures. Second, since most structures for engineering devices are more complex and combined structures, these are intensively discussed with the focus on constrained random fields for e.g. flange-web-intersections. Specific constraints for those random fields are pointed out with regard to the finite element model. Further, geometrical imperfections vanish where the structure is supported.

  1. 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

  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)

  3. Geometric buckling measurements using the pulsed neutron source method

    Energy Technology Data Exchange (ETDEWEB)

    Sjoestrand, N G; Mednis, J; Nilsson, T

    1959-03-15

    The geometric buckling of cylindrical reactors with one or both ends rounded has been determined by pulsed source measurements with small polyethylene geometries. The results were in general accord with theoretical calculations. The diffusion parameters of polyethylene were also determined. The diffusion length was 2.12 {+-} 0.03 cm, and for the capture cross section of hydrogen a value of 0.337 {+-} 0.005 barns was found. The effect of control rods was studied using thin cadmium rods in water. Good agreement was found for axial, central rods, whereas the theoretical predictions for the effect of diagonal rods were too high.

  4. Improvement of geometrical measurements from 3D-SEM reconstructions

    DEFF Research Database (Denmark)

    Carli, Lorenzo; De Chiffre, Leonardo; Horsewell, Andy

    2009-01-01

    The quantification of 3D geometry at the nanometric scale is a major metrological challenge. In this work geometrical measurements on cylindrical items obtained with a 3D-SEM were investigated. Two items were measured: a wire gauge having a 0.25 mm nominal diameter and a hypodermic needle having...... that the diameter estimation performed using the 3D-SEM leads to an overestimation of approx. 7% compared to the reference values obtained using a 1-D length measuring machine. Standard deviation of SEM measurements performed on the wire gauge is approx. 1.5 times lower than the one performed on the hypodermic...

  5. Geometric buckling measurements using the pulsed neutron source method

    International Nuclear Information System (INIS)

    Sjoestrand, N.G.; Mednis, J.; Nilsson, T.

    1959-03-01

    The geometric buckling of cylindrical reactors with one or both ends rounded has been determined by pulsed source measurements with small polyethylene geometries. The results were in general accord with theoretical calculations. The diffusion parameters of polyethylene were also determined. The diffusion length was 2.12 ± 0.03 cm, and for the capture cross section of hydrogen a value of 0.337 ± 0.005 barns was found. The effect of control rods was studied using thin cadmium rods in water. Good agreement was found for axial, central rods, whereas the theoretical predictions for the effect of diagonal rods were too high

  6. Corrosion resistance and development length of steel reinforcement with cementitious coatings

    Science.gov (United States)

    Pei, Xiaofei

    This research program focused on the corrosion resistance and development length of reinforcing steel coated with Cementitious Capillary Crystalline Waterproofing (CCCW) materials. The first part of this research program involved using the half-cell potential method to evaluate the corrosion resistance of CCCW coating materials. One hundred and two steel bars were embedded in concrete cylinders and monitored. In total, 64 steel reinforcing bars were coated with CCCW prior to embedment, 16 mortar cylinders were externally coated with CCCW, and 22 control (uncoated) samples were tested. All the samples were immersed in a 3.5% concentration chloride solution for a period of one year. Three coating types were studied: CCCW-B, CCCW-B+ C and CCCW-C+D. The test results showed that the CCCW coating materials delayed the corrosion activity to varying degrees. In particular, CCCW-C+D applied on the reinforcing steel surface dramatically delayed the corrosion activity when compared to the control samples. After being exposed to the chloride solution for a period of one year, no sign of corrosion was observed for the cylinders where the concrete surface was coated. The second part of this research evaluated the bond strength and development length of reinforcing steel coated with two types of CCCW coating materials (CCCW-B+C and CCCW-C+D) using a modified pull-out test method. A self-reacting inverted T-shaped beam was designed to avoid compression in the concrete surrounding the reinforcing steel. Steel reinforcing bars were embedded along the web portion of the T-beam with various embedded lengths and were staggered side by side. In total, six T-beams were fabricated and each beam contained 8 samples. Both short-term (7 days) and long-term (3 months) effects of water curing were evaluated. The reinforcing steel bars coated with CCCW-B+C demonstrated a higher bond strength than did samples coated with CCCW-C+D. However, the bond strengths of samples with coating materials

  7. Deuteriation of an asymmetric short hydrogen bond. X-ray crystal structure of KF.(CH2CO2D)2

    International Nuclear Information System (INIS)

    Emsley, J.; Jones, D.J.; Kuroda, R.

    1981-01-01

    Deuteriation of the strong hydrogen bonds of KF.(CH 2 CO 2 H) 2 shows no isotope effect on the bond lengths. The only significant change is in the bond angle at the fluoride ion which widens to 128.5 from 116 0 . The i.r. spectrum shows very little change. Since the O-H ... F - hydrogen bonds are highly asymmetric, these observations challenge previous predictions about the effects of deuteriation on such bonds. (author)

  8. Material size effects on crack growth along patterned wafer-level Cu–Cu bonds

    DEFF Research Database (Denmark)

    Tvergaard, Viggo; Niordson, Christian Frithiof; Hutchinson, John W.

    2013-01-01

    together. Crack growth along the bond interface is here studied numerically using finite element analyses. The experiments have shown that plasticity in the Cu films makes a major contribution to the macroscopic interface toughness. To account for the size dependence of the plastic flow a strain gradient...... plasticity model is applied here for the metal. A cohesive zone model is applied to represent the crack growth along the bond between the two Cu films. This cohesive zone model incorporates the effect of higher order stresses in the continuum, such that the higher order tractions on the crack faces decay...... the toughness peak and the subsequent plateau level are highly sensitive to the value of the characteristic material length. A small material length, relative to the thickness of the Cu film, gives high toughness whereas a length comparable to the film thickness gives much reduced crack growth resistance...

  9. From covalent bonding to coalescence of metallic nanorods

    Directory of Open Access Journals (Sweden)

    Lee Soohwan

    2011-01-01

    Full Text Available Abstract Growth of metallic nanorods by physical vapor deposition is a common practice, and the origin of their dimensions is a characteristic length scale that depends on the three-dimensional Ehrlich-Schwoebel (3D ES barrier. For most metals, the 3D ES barrier is large so the characteristic length scale is on the order of 200 nm. Using density functional theory-based ab initio calculations, this paper reports that the 3D ES barrier of Al is small, making it infeasible to grow Al nanorods. By analyzing electron density distributions, this paper shows that the small barrier is the result of covalent bonding in Al. Beyond the infeasibility of growing Al nanorods by physical vapor deposition, the results of this paper suggest a new mechanism of controlling the 3D ES barrier and thereby nanorod growth. The modification of local degree of covalent bonding, for example, via the introduction of surfactants, can increase the 3D ES barrier and promote nanorod growth, or decrease the 3D ES barrier and promote thin film growth.

  10. Geometric scalings for the electrostatically driven helical plasma state

    Science.gov (United States)

    Akçay, Cihan; Finn, John M.; Nebel, Richard A.; Barnes, Daniel C.

    2017-12-01

    A new plasma state has been investigated [Akcay et al., Phys. Plasmas 24, 052503 (2017)], with a uniform applied axial magnetic field in a periodic cylinder of length L = 2 π R , driven by helical electrodes. The drive is single helicity, depending on m θ + k z = m θ - n ζ , where ζ = z / R and k = - n / R . For strong ( m , n ) = ( 1 , 1 ) drive, the state was found to have a strong axial mean current density, with a mean-field safety factor q 0 ( r ) just above the pitch of the electrodes m / n = 1 in the interior. This state has possible applications to DC electrical transformers and tailoring of the current profile in tokamaks. We study two geometric issues of interest for these applications: (i) scaling of properties with the plasma length or aspect ratio and (ii) behavior for different helicities, specifically ( m , n ) = ( 1 , n ) for n > 1 and ( m , n ) = ( 2 , 1 ) .

  11. Geometric approximation algorithms

    CERN Document Server

    Har-Peled, Sariel

    2011-01-01

    Exact algorithms for dealing with geometric objects are complicated, hard to implement in practice, and slow. Over the last 20 years a theory of geometric approximation algorithms has emerged. These algorithms tend to be simple, fast, and more robust than their exact counterparts. This book is the first to cover geometric approximation algorithms in detail. In addition, more traditional computational geometry techniques that are widely used in developing such algorithms, like sampling, linear programming, etc., are also surveyed. Other topics covered include approximate nearest-neighbor search, shape approximation, coresets, dimension reduction, and embeddings. The topics covered are relatively independent and are supplemented by exercises. Close to 200 color figures are included in the text to illustrate proofs and ideas.

  12. Geometric Mixing, Peristalsis, and the Geometric Phase of the Stomach.

    Science.gov (United States)

    Arrieta, Jorge; Cartwright, Julyan H E; Gouillart, Emmanuelle; Piro, Nicolas; Piro, Oreste; Tuval, Idan

    2015-01-01

    Mixing fluid in a container at low Reynolds number--in an inertialess environment--is not a trivial task. Reciprocating motions merely lead to cycles of mixing and unmixing, so continuous rotation, as used in many technological applications, would appear to be necessary. However, there is another solution: movement of the walls in a cyclical fashion to introduce a geometric phase. We show using journal-bearing flow as a model that such geometric mixing is a general tool for using deformable boundaries that return to the same position to mix fluid at low Reynolds number. We then simulate a biological example: we show that mixing in the stomach functions because of the "belly phase," peristaltic movement of the walls in a cyclical fashion introduces a geometric phase that avoids unmixing.

  13. Geometric Mixing, Peristalsis, and the Geometric Phase of the Stomach.

    Directory of Open Access Journals (Sweden)

    Jorge Arrieta

    Full Text Available Mixing fluid in a container at low Reynolds number--in an inertialess environment--is not a trivial task. Reciprocating motions merely lead to cycles of mixing and unmixing, so continuous rotation, as used in many technological applications, would appear to be necessary. However, there is another solution: movement of the walls in a cyclical fashion to introduce a geometric phase. We show using journal-bearing flow as a model that such geometric mixing is a general tool for using deformable boundaries that return to the same position to mix fluid at low Reynolds number. We then simulate a biological example: we show that mixing in the stomach functions because of the "belly phase," peristaltic movement of the walls in a cyclical fashion introduces a geometric phase that avoids unmixing.

  14. Coulomb-explosion technique for determining geometrical structures of molecular ions

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1981-01-01

    Traditional experimental techniques (e.g. studies on photon absorption or emission) for determining the sterochemical structures of neutral molecules are extremeley difficult to apply to molecular ions because of problems in obtaining a sufficient spatial density of the ions to be studied. Recent high-resolution measurements on the energy and angle distributions of the fragments produced when fast (MeV) molecular-ion beams from an electrostatic accelerator dissociate (Coulomb explode) in thin foils and in gases, offer promising possibilities for deducing the sterochemical structures of the molecular ions constituting the incident beams. Bond lengths have been determined in this way for several diatomic projectiles (H 2+ , HeH + , CH + , NH + , OH + , N 2+ , O 2+ , etc.) with an accuracy of approx. 0.01 A. H 3+ has been demonstrated (for the first time) to be equilateral triangular and the interproton distance measured. Measurements on single fragments from CO 2+ , N 2 O + , C 3 H 3+ , and CH/sub n/ + have revealed the gross structures of the projectiles. An apparatus has recently been constructed at Argonne to permit precise measurements on fragments in coincidence. The apparatus has been tested on a known structure (OH 2+ ). The O-H bond length was found to be 1.0 +- 0.04 A and the H-O-H bond angle was measured as 110 --- 2 0 . These values are in excellent agreement with those found in optical experiments (0.999 A and 110.5 0 ). This Coulomb explosion technique can be expected to be refined in accuracy and to be extended to a wide range of molecular ions whose structures are inaccessible by other means

  15. Experimental investigation of the factors influencing the polymer-polymer bond strength during two-component injection moulding

    DEFF Research Database (Denmark)

    Islam, Aminul; Hansen, Hans Nørgaard; Bondo, Martin

    2010-01-01

    Two-component injection moulding is a commercially important manufacturing process and a key technology for combining different material properties in a single plastic product. It is also one of most industrially adaptive process chain for manufacturing so-called moulded interconnect devices (MIDs......). Many fascinating applications of two-component or multi-component polymer parts are restricted due to the weak interfacial adhesion of the polymers. A thorough understanding of the factors that influence the bond strength of polymers is necessary for multi-component polymer processing. This paper...... investigates the effects of the process conditions and geometrical factors on the bond strength of two-component polymer parts and identifies the factors which can effectively control the adhesion between two polymers. The effects of environmental conditions on the bond strength are also investigated...

  16. Determination of Geometrical REVs Based on Volumetric Fracture Intensity and Statistical Tests

    Directory of Open Access Journals (Sweden)

    Ying Liu

    2018-05-01

    Full Text Available This paper presents a method to estimate a representative element volume (REV of a fractured rock mass based on the volumetric fracture intensity P32 and statistical tests. A 150 m × 80 m × 50 m 3D fracture network model was generated based on field data collected at the Maji dam site by using the rectangular window sampling method. The volumetric fracture intensity P32 of each cube was calculated by varying the cube location in the generated 3D fracture network model and varying the cube side length from 1 to 20 m, and the distribution of the P32 values was described. The size effect and spatial effect of the fractured rock mass were studied; the P32 values from the same cube sizes and different locations were significantly different, and the fluctuation in P32 values clearly decreases as the cube side length increases. In this paper, a new method that comprehensively considers the anisotropy of rock masses, simplicity of calculation and differences between different methods was proposed to estimate the geometrical REV size. The geometrical REV size of the fractured rock mass was determined based on the volumetric fracture intensity P32 and two statistical test methods, namely, the likelihood ratio test and the Wald–Wolfowitz runs test. The results of the two statistical tests were substantially different; critical cube sizes of 13 m and 12 m were estimated by the Wald–Wolfowitz runs test and the likelihood ratio test, respectively. Because the different test methods emphasize different considerations and impact factors, considering a result that these two tests accept, the larger cube size, 13 m, was selected as the geometrical REV size of the fractured rock mass at the Maji dam site in China.

  17. Bond Graph Model of Cerebral Circulation: Toward Clinically Feasible Systemic Blood Flow Simulations

    Science.gov (United States)

    Safaei, Soroush; Blanco, Pablo J.; Müller, Lucas O.; Hellevik, Leif R.; Hunter, Peter J.

    2018-01-01

    We propose a detailed CellML model of the human cerebral circulation that runs faster than real time on a desktop computer and is designed for use in clinical settings when the speed of response is important. A lumped parameter mathematical model, which is based on a one-dimensional formulation of the flow of an incompressible fluid in distensible vessels, is constructed using a bond graph formulation to ensure mass conservation and energy conservation. The model includes arterial vessels with geometric and anatomical data based on the ADAN circulation model. The peripheral beds are represented by lumped parameter compartments. We compare the hemodynamics predicted by the bond graph formulation of the cerebral circulation with that given by a classical one-dimensional Navier-Stokes model working on top of the whole-body ADAN model. Outputs from the bond graph model, including the pressure and flow signatures and blood volumes, are compared with physiological data. PMID:29551979

  18. Influence of chain topology and bond potential on the glass transition of polymer chains simulated with the bond fluctuation model

    International Nuclear Information System (INIS)

    Freire, J J

    2008-01-01

    The bond fluctuation model with a bond potential has been applied to investigation of the glass transition of linear chains and chains with a regular disposition of small branches. Cooling and subsequent heating curves are obtained for the chain energies and also for the mean acceptance probability of a bead jump. In order to mimic different trends to vitrification, a factor B gauging the strength of the bond potential with respect to the long-range potential (i.e. the intramolecular or intermolecular potential between indirectly bonded beads) has been introduced. (A higher value of B leads to a preference for the highest bond lengths and a higher total energy, implying a greater tendency to vitrify.) Different cases have been considered for linear chains: no long-range potential, no bond potential and several choices for B. Furthermore, two distinct values of B have been considered for alternate bonds in linear chains. In the case of the branched chains, mixed models with different values of B for bonds in the main chain and in the branches have also been investigated. The possible presence of ordering or crystallization has been characterized by calculating the collective light scattering function of the different samples after annealing at a convenient temperature below the onset of the abrupt change in the curves associated with a thermodynamic transition. It is concluded that ordering is inherited more efficiently in the systems with branched chains and also for higher values of B. The branched molecules with the highest B values in the main chain bonds exhibit two distinct transitions in the heating curves, which may be associated with two glass transitions. This behavior has been detected experimentally for chains with relatively long flexible branches

  19. Influence of chain topology and bond potential on the glass transition of polymer chains simulated with the bond fluctuation model

    Energy Technology Data Exchange (ETDEWEB)

    Freire, J J [Departamento de Ciencias y Tecnicas FisicoquImicas, Facultad de Ciencias, Universidad Nacional de Educacion a Distancia (UNED), Senda del Rey 9, 28040 Madrid (Spain)], E-mail: jfreire@invi.uned.es

    2008-07-16

    The bond fluctuation model with a bond potential has been applied to investigation of the glass transition of linear chains and chains with a regular disposition of small branches. Cooling and subsequent heating curves are obtained for the chain energies and also for the mean acceptance probability of a bead jump. In order to mimic different trends to vitrification, a factor B gauging the strength of the bond potential with respect to the long-range potential (i.e. the intramolecular or intermolecular potential between indirectly bonded beads) has been introduced. (A higher value of B leads to a preference for the highest bond lengths and a higher total energy, implying a greater tendency to vitrify.) Different cases have been considered for linear chains: no long-range potential, no bond potential and several choices for B. Furthermore, two distinct values of B have been considered for alternate bonds in linear chains. In the case of the branched chains, mixed models with different values of B for bonds in the main chain and in the branches have also been investigated. The possible presence of ordering or crystallization has been characterized by calculating the collective light scattering function of the different samples after annealing at a convenient temperature below the onset of the abrupt change in the curves associated with a thermodynamic transition. It is concluded that ordering is inherited more efficiently in the systems with branched chains and also for higher values of B. The branched molecules with the highest B values in the main chain bonds exhibit two distinct transitions in the heating curves, which may be associated with two glass transitions. This behavior has been detected experimentally for chains with relatively long flexible branches.

  20. Three-phase boundary length in solid-oxide fuel cells: A mathematical model

    Energy Technology Data Exchange (ETDEWEB)

    Janardhanan, Vinod M. [Institutefor Chemical Technology and Polymer Chemistry, University of Karlsruhe (TH), Kaiserstr. 12, D-76128 Karlsruhe (Germany); Heuveline, Vincent; Deutschmann, Olaf [Institute for Applied and Numerical Mathematics, University of Karlsruhe (TH), Kaiserstr. 12, D-76128 Karlsruhe (Germany)

    2008-03-15

    A mathematical model to calculate the volume specific three-phase boundary length in the porous composite electrodes of solid-oxide fuel cell is presented. The model is exclusively based on geometrical considerations accounting for porosity, particle diameter, particle size distribution, and solids phase distribution. Results are presented for uniform particle size distribution as well as for non-uniform particle size distribution. (author)

  1. Three-phase boundary length in solid-oxide fuel cells: A mathematical model

    Science.gov (United States)

    Janardhanan, Vinod M.; Heuveline, Vincent; Deutschmann, Olaf

    A mathematical model to calculate the volume specific three-phase boundary length in the porous composite electrodes of solid-oxide fuel cell is presented. The model is exclusively based on geometrical considerations accounting for porosity, particle diameter, particle size distribution, and solids phase distribution. Results are presented for uniform particle size distribution as well as for non-uniform particle size distribution.

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

    International Nuclear Information System (INIS)

    Delpouve, N.; Vuillequez, A.; Saiter, A.; Youssef, B.; Saiter, J.M.

    2012-01-01

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

  3. A PBE hybrid functional study of blue-shifting and red-shifting hydrogen bonds in p hydrocarbons

    Directory of Open Access Journals (Sweden)

    Boaz Galdino de Oliveira

    2009-07-01

    Full Text Available This study examines a selected group of p hydrocarbon complexes, represented by C2H4•••HCF3, C2H2•••HCF3, C2H4•••HCF3 and C2H2•••HCF3, from a theoretical point of view. From BPBE/6-311++G(d,p calculations, the geometrical results of these complexes revealed an elongation and shortening of the H—C bond lengths of chloroform (HCCl3 and fluoroform (HCF3, respectively. In terms of the infrared spectrum, the analysis of stretch frequencies revealed that the variations in the H—C modes are essentially recognized as red and blue-shifting modes. For the purposes of understanding the two vibrational phenomena of the p hydrocarbon complexes studied here, PBE/6-311++G(d,p calculations were carried out and partitioning of atomic charges derived from the ChelpG algorithm were also used. A theoretical justification of red- and blue-shift effects was drawn up using charge-transfer analysis, which is manifested in the p bonds of acetylene and ethylene to chloroform (H—CCl3 and fluoroform (H—CF3, respectively. Finally, a further debate regarding the distinct polarizability power of chloroform and fluoroform is presented, concluding that, in comparison with fluoroform, chloroform possesses the requisite features for conventional proton donors and a red-shift is therefore observed in the C2H4•••HCCl3 and C2H2•••HCCl3 complexes.

  4. Geometrical optical illusionists.

    Science.gov (United States)

    Wade, Nicholas J

    2014-01-01

    Geometrical optical illusions were given this title by Oppel in 1855. Variants on such small distortions of visual space were illustrated thereafter, many of which bear the names of those who first described them. Some original forms of the geometrical optical illusions are shown together with 'perceptual portraits' of those who described them. These include: Roget, Chevreul, Fick, Zöllner, Poggendorff, Hering, Kundt, Delboeuf Mach, Helmholtz, Hermann, von Bezold, Müller-Lyer, Lipps, Thiéry, Wundt, Münsterberg, Ebbinghaus, Titchener, Ponzo, Luckiesh, Sander, Ehrenstein, Gregory, Heard, White, Shepard, and. Lingelbach. The illusions are grouped under the headings of orientation, size, the combination of size and orientation, and contrast. Early theories of illusions, before geometrical optical illusions were so named, are mentioned briefly.

  5. Information resources and material selection in bonded restorations among Korean dentists.

    Science.gov (United States)

    Chang, Juhea; Kim, Hae-Young; Cho, Byeong Hoon; Lee, In Bog; Son, Ho Hyun

    2009-12-01

    To elucidate how dentists access knowledge sources when choosing adhesive agents for bonded restoration and whether these resources influenced the selection of materials. A national survey was carried out involving dentists in South Korea. The questionnaire included the status of the operator, clinical techniques, and materials. A total of 12,193 e-mails were distributed, 2632 were opened by recipients, and 840 responses were collected. For primary information resources in material selection, 55.8% (n = 469) of the responders mentioned continuing education. This selection criteria varied according to the working status of the clinician (p choice of bonding system was influenced by of the length of the career (p < 0.0001), and the preferred bonding systems differed according to the source of the information (p = 0.035). The popular bonding systems were not ranked according to the bonding strategy, but a preference was found for specific brands or manufacturers. To decrease the confusion of clinicians related to the selection of bonding materials, evidence-based guidelines need to be comprehensibly organized and efficiently approached in clinics.

  6. Light outputs of LED with various refractive indices and geometrical structures of encapsulants

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Kyung-Tae [Chosun University, Gwangju (Korea, Republic of); Jo, Kyoung-Woo; Hwang, Jung-Ha; Kwon, Ho-Ki [LG Innotek Co., Ltd., Seoul (Korea, Republic of); Park, Si-Hyun [Yeungnam University, Gyeongsan (Korea, Republic of)

    2010-12-15

    In this paper we present the results of experiments and simulations for the light output power from LEDs for various refractive indices and the geometrical structures of the LED encapsulants. InGaN-based LED chips were fabricated and were bonded in Ag reflector cups within polyphthalamide (PPA) chip carriers; then, encapsulants with various refractive indices and the geometrical structures were fabricated onto them by using a dispensing method. The light output power with the encapsulant was shown to increase with the refractive index of the encapsulant materials in the case of a spherical encapsulant while it decreased in the case of a flat geometry encapsulant. We performed ray tracing simulations for the LED light output and confirmed that the simulation results were consistent with our experimentally measured results. In addition, the light output with the encapsulant rapidly increased with the sidewall angle of the chip carrier in the case of the flat encapsulant while it was not affected by the sidewall angle, remaining constant, in the case of the spherical geometry.

  7. Light outputs of LED with various refractive indices and geometrical structures of encapsulants

    International Nuclear Information System (INIS)

    Kim, Kyung-Tae; Jo, Kyoung-Woo; Hwang, Jung-Ha; Kwon, Ho-Ki; Park, Si-Hyun

    2010-01-01

    In this paper we present the results of experiments and simulations for the light output power from LEDs for various refractive indices and the geometrical structures of the LED encapsulants. InGaN-based LED chips were fabricated and were bonded in Ag reflector cups within polyphthalamide (PPA) chip carriers; then, encapsulants with various refractive indices and the geometrical structures were fabricated onto them by using a dispensing method. The light output power with the encapsulant was shown to increase with the refractive index of the encapsulant materials in the case of a spherical encapsulant while it decreased in the case of a flat geometry encapsulant. We performed ray tracing simulations for the LED light output and confirmed that the simulation results were consistent with our experimentally measured results. In addition, the light output with the encapsulant rapidly increased with the sidewall angle of the chip carrier in the case of the flat encapsulant while it was not affected by the sidewall angle, remaining constant, in the case of the spherical geometry.

  8. Structure determination of the Si(001)-(2 x 1)-H reconstruction by surface X-ray diffraction: Weakening of the dimer bond by the addition of hydrogen

    DEFF Research Database (Denmark)

    Lauridsen, E.M.; Baker, J.; Nielsen, M.

    2000-01-01

    The atomic structure of the monohydride Si(001)-(2 x 1)-H reconstruction has been investigated by surface X-ray diffraction. Atomic relaxations down to the eighth layer have been determined. The bond length of the hydrogenated silicon dimers was found to be 2.47 +/- 0.02 Angstrom. which is longer...... than the dimer bond of the clean (2 x 1)-reconstructed Si(001) surface and also 5% longer than the bulk bond length of 2.35 Angstrom. The differences to the (2 x 1) structure of the clean surface are discussed in terms of the elimination of the weak pi-bond character of the dimer bond by the addition...

  9. Geometric Constructions with the Computer.

    Science.gov (United States)

    Chuan, Jen-chung

    The computer can be used as a tool to represent and communicate geometric knowledge. With the appropriate software, a geometric diagram can be manipulated through a series of animation that offers more than one particular snapshot as shown in a traditional mathematical text. Geometric constructions with the computer enable the learner to see and…

  10. Centre-containing spiral-geometric structure of the space-time and nonrelativistic relativity of the unit time

    International Nuclear Information System (INIS)

    Shakhazizyan, S.R.

    1987-01-01

    The problem of nonrelativistic dependence of unit length and unit time on the position in the space is considered on the basis of centre-containing spiral-geometric structure of the space-time. The experimental results of variation of the unit time are analyzed which well agree with the requirements of the model proposed. 13 refs.; 12 figs

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

    CERN Document Server

    Sun, Chang Q

    2014-01-01

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

  12. Factors that influence femoral neck length. Analysis of 1543 patients with advanced osteoarthritis of the hip

    NARCIS (Netherlands)

    Prins, Wybren; Kollen, Boudewijn J.; Ettema, Harmen B.; Verheyen, Cees C. P. M.

    2013-01-01

    Background and purpose: There is little known about the relationship between patient characteristic and the variance in geometrical properties of the femoral neck. The length of the femoral neck is relevant when considering a femoral neck preserving hip replacement. Based on surgical experience we

  13. Determination of Double Bond Positions and Geometry of Methyl Linoleate Isomers with Dimethyl Disulfide Adducts by GC/MS.

    Science.gov (United States)

    Shibamoto, Shigeaki; Murata, Tasuku; Yamamoto, Kouhei

    2016-09-01

    The dimethyl disulfide (DMDS) adduct method is one of the convenient and effective methods for determining double bond positions of unsaturated fatty acid methyl esters (FAME) except conjugated FAME. When analyzed using gas chromatography/electron ionization-mass spectrometry (GC/EI-MS), unsaturated FAME with DMDS added to the double bonds yields high intensity MS spectra of characteristic ions. The MS spectra of characteristic ions can then be used to easily confirm double bond positions. Here we explore the GC/EI-MS analysis of the DMDS adducts of methyl linoleate geometrical isomers isolated by high performance liquid chromatography (HPLC) with a silver nitrate column. For C18:2-c9, c12 and C18:2-t9, t12, DMDS randomly formed adducts with double bonds at either carbon 9-10 or carbon 12-13, but not both at the same time due to steric hindrance. For C18:2-c9, t12 and C18:2-t9, c12, however, DMDS only formed adducts with the double bond in the cis configuration. Consequently, when analyzing fatty acids with methylene interrupted double bonds, with one double bond in the cis and one in the trans configuration, double bond positions cannot be completely confirmed.

  14. Transmuted Complementary Weibull Geometric Distribution

    Directory of Open Access Journals (Sweden)

    Ahmed Z. A…fify

    2014-12-01

    Full Text Available This paper provides a new generalization of the complementary Weibull geometric distribution that introduced by Tojeiro et al. (2014, using the quadratic rank transmutation map studied by Shaw and Buckley (2007. The new distribution is referred to as transmuted complementary Weibull geometric distribution (TCWGD. The TCWG distribution includes as special cases the complementary Weibull geometric distribution (CWGD, complementary exponential geometric distribution(CEGD,Weibull distribution (WD and exponential distribution (ED. Various structural properties of the new distribution including moments, quantiles, moment generating function and RØnyi entropy of the subject distribution are derived. We proposed the method of maximum likelihood for estimating the model parameters and obtain the observed information matrix. A real data set are used to compare the ‡exibility of the transmuted version versus the complementary Weibull geometric distribution.

  15. Enhanced photocatalytic degradation of Amaranth dye on mesoporous anatase TiO2: evidence of C-N, N[double bond, length as m-dash]N bond cleavage and identification of new intermediates.

    Science.gov (United States)

    Naik, Amarja P; Salkar, Akshay V; Majik, Mahesh S; Morajkar, Pranay P

    2017-07-01

    The photocatalytic degradation mechanism of Amaranth, a recalcitrant carcinogenic azo dye, was investigated using mesoporous anatase TiO 2 under sunlight. Mesoporous anatase TiO 2 of a high photocatalytic activity has been synthesized using a sol-gel method and its photocatalytic activity for the degradation of Amaranth dye has been evaluated with respect to Degussa P25. The effect of bi-dentate complexing agents like oxalic acid, ethylene glycol and urea on the surface properties of TiO 2 catalyst has been investigated using TG-DTA, FTIR, HR-TEM, SAED, PXRD, EDS, UV-DRS, PL, BET N 2 adsorption-desorption isotherm studies and BJH analysis. The influence of catalyst properties such as the mesoporous network, pore volume and surface area on the kinetics of degradation of Amaranth as a function of irradiation time under natural sunlight has been monitored using UV-Vis spectroscopy. The highest rate constant value of 0.069 min -1 was obtained for the photocatalytic degradation of Amaranth using TiO 2 synthesized via a urea assisted sol-gel synthesis method. The effect of the reaction conditions such as pH, TiO 2 concentration and Amaranth concentration on the photodegradation rate has been investigated. The enhanced photocatalytic activity of synthesized TiO 2 in comparison with P25 is attributed to the mesoporous nature of the catalyst leading to increased pore diameter, pore volume, surface area and enhanced charge carrier separation efficiency. New intermediates of photocatalytic degradation of Amaranth, namely, sodium-3-hydroxynaphthalene-2,7-disulphonate, 3-hydroxynaphthalene, sodium-4-aminonaphthalenesulphonate and sodium-4-aminobenzenesulphonate have been identified using LC-ESI-MS for the very first time, providing direct evidence for simultaneous bond cleavage pathways (-C-N-) and (-N[double bond, length as m-dash]N-). A new plausible mechanism of TiO 2 catalysed photodegradation of Amaranth along with the comparison of its toxicity to that of its degradation

  16. A metallization and bonding approach for high performance carbon nanotube thermal interface materials

    International Nuclear Information System (INIS)

    Cross, Robert; Graham, Samuel; Cola, Baratunde A; Fisher, Timothy; Xu Xianfan; Gall, Ken

    2010-01-01

    A method has been developed to create vertically aligned carbon nanotube (VACNT) thermal interface materials that can be attached to a variety of metallized surfaces. VACNT films were grown on Si substrates using standard CVD processing followed by metallization using Ti/Au. The coated CNTs were then bonded to metallized substrates at 220 deg. C. By reducing the adhesion of the VACNTs to the growth substrate during synthesis, the CNTs can be completely transferred from the Si growth substrate and used as a die attachment material for electronic components. Thermal resistance measurements using a photoacoustic technique showed thermal resistances as low as 1.7 mm 2 K W -1 for bonded VACNT films 25-30 μm in length and 10 mm 2 K W -1 for CNTs up to 130 μm in length. Tensile testing demonstrated a die attachment strength of 40 N cm -2 at room temperature. Overall, these metallized and bonded VACNT films demonstrate properties which are promising for next-generation thermal interface material applications.

  17. An Ab Initio MP2 Study of HCN-HX Hydrogen Bonded Complexes

    Directory of Open Access Journals (Sweden)

    Araújo Regiane C.M.U.

    1998-01-01

    Full Text Available An ab initio MP2/6-311++G** study has been performed to obtain geometries, binding energies and vibrational properties of HCN-HX H-bonded complexes with X = F, Cl, NC, CN and CCH. These MP2/6-311++G** results have revealed that: (i the calculated H-bond lengths are in very good agreement with the experimental ones; (ii the H-bond strength is associated with the intermolecular charge transfer and follows the order: HCN-HNC ~ HCN-HF > HCN-HCl ~ HCN-HCN > HCN-HCCH; (iii BSSE correction introduces an average reduction of 2.4 kJ/mol on the MP2/6-311++G** binding energies, i.e. 11% of the uncorrected binding energy; (iv the calculated zero-point energies reduce the stability of these complexes and show a good agreement with the available experimental values; (v the H-X stretching frequency is shifted downward upon H-bond formation. This displacement is associated with the H-bond length; (vi The more pronounced effect on the infrared intensities occurs with the H-X stretching intensity. It is much enhanced after complexation due to the charge-flux term; (vii the calculated intermolecular stretching frequencies are in very good agreement with the experimental ones; and, finally, (viii the results obtained for the HCN-HX complexes follow the same profile as those found for the acetylene-HX series but, in the latter case, the effects on the properties of the free molecules due to complexation are less pronounced than those in HCN-HX.

  18. Focal Length Affects Depicted Shape and Perception of Facial Images.

    Directory of Open Access Journals (Sweden)

    Vít Třebický

    Full Text Available Static photographs are currently the most often employed stimuli in research on social perception. The method of photograph acquisition might affect the depicted subject's facial appearance and thus also the impression of such stimuli. An important factor influencing the resulting photograph is focal length, as different focal lengths produce various levels of image distortion. Here we tested whether different focal lengths (50, 85, 105 mm affect depicted shape and perception of female and male faces. We collected three portrait photographs of 45 (22 females, 23 males participants under standardized conditions and camera setting varying only in the focal length. Subsequently, the three photographs from each individual were shown on screen in a randomized order using a 3-alternative forced-choice paradigm. The images were judged for attractiveness, dominance, and femininity/masculinity by 369 raters (193 females, 176 males. Facial width-to-height ratio (fWHR was measured from each photograph and overall facial shape was analysed employing geometric morphometric methods (GMM. Our results showed that photographs taken with 50 mm focal length were rated as significantly less feminine/masculine, attractive, and dominant compared to the images taken with longer focal lengths. Further, shorter focal lengths produced faces with smaller fWHR. Subsequent GMM revealed focal length significantly affected overall facial shape of the photographed subjects. Thus methodology of photograph acquisition, focal length in this case, can significantly affect results of studies using photographic stimuli perhaps due to different levels of perspective distortion that influence shapes and proportions of morphological traits.

  19. A tensegrity model for hydrogen bond networks in proteins.

    Science.gov (United States)

    Bywater, Robert P

    2017-05-01

    Hydrogen-bonding networks in proteins considered as structural tensile elements are in balance separately from any other stabilising interactions that may be in operation. The hydrogen bond arrangement in the network is reminiscent of tensegrity structures in architecture and sculpture. Tensegrity has been discussed before in cells and tissues and in proteins. In contrast to previous work only hydrogen bonds are studied here. The other interactions within proteins are either much stronger - covalent bonds connecting the atoms in the molecular skeleton or weaker forces like the so-called hydrophobic interactions. It has been demonstrated that the latter operate independently from hydrogen bonds. Each category of interaction must, if the protein is to have a stable structure, balance out. The hypothesis here is that the entire hydrogen bond network is in balance without any compensating contributions from other types of interaction. For sidechain-sidechain, sidechain-backbone and backbone-backbone hydrogen bonds in proteins, tensegrity balance ("closure") is required over the entire length of the polypeptide chain that defines individually folding units in globular proteins ("domains") as well as within the repeating elements in fibrous proteins that consist of extended chain structures. There is no closure to be found in extended structures that do not have repeating elements. This suggests an explanation as to why globular domains, as well as the repeat units in fibrous proteins, have to have a defined number of residues. Apart from networks of sidechain-sidechain hydrogen bonds there are certain key points at which this closure is achieved in the sidechain-backbone hydrogen bonds and these are associated with demarcation points at the start or end of stretches of secondary structure. Together, these three categories of hydrogen bond achieve the closure that is necessary for the stability of globular protein domains as well as repeating elements in fibrous proteins.

  20. Geometric phases in discrete dynamical systems

    Energy Technology Data Exchange (ETDEWEB)

    Cartwright, Julyan H.E., E-mail: julyan.cartwright@csic.es [Instituto Andaluz de Ciencias de la Tierra, CSIC–Universidad de Granada, E-18100 Armilla, Granada (Spain); Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, E-18071 Granada (Spain); Piro, Nicolas, E-mail: nicolas.piro@epfl.ch [École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne (Switzerland); Piro, Oreste, E-mail: piro@imedea.uib-csic.es [Departamento de Física, Universitat de les Illes Balears, E-07122 Palma de Mallorca (Spain); Tuval, Idan, E-mail: ituval@imedea.uib-csic.es [Mediterranean Institute for Advanced Studies, CSIC–Universitat de les Illes Balears, E-07190 Mallorca (Spain)

    2016-10-14

    In order to study the behaviour of discrete dynamical systems under adiabatic cyclic variations of their parameters, we consider discrete versions of adiabatically-rotated rotators. Parallelling the studies in continuous systems, we generalize the concept of geometric phase to discrete dynamics and investigate its presence in these rotators. For the rotated sine circle map, we demonstrate an analytical relationship between the geometric phase and the rotation number of the system. For the discrete version of the rotated rotator considered by Berry, the rotated standard map, we further explore this connection as well as the role of the geometric phase at the onset of chaos. Further into the chaotic regime, we show that the geometric phase is also related to the diffusive behaviour of the dynamical variables and the Lyapunov exponent. - Highlights: • We extend the concept of geometric phase to maps. • For the rotated sine circle map, we demonstrate an analytical relationship between the geometric phase and the rotation number. • For the rotated standard map, we explore the role of the geometric phase at the onset of chaos. • We show that the geometric phase is related to the diffusive behaviour of the dynamical variables and the Lyapunov exponent.

  1. The effect of geometric scattering on the oscillatory magnetoconductance in multiply connected disordered mesoscopic rings

    International Nuclear Information System (INIS)

    Basu, C.; Gu Benyuan.

    1994-12-01

    We present the quantum mechanical calculations on the conductance of a quantum waveguide consisting of multiply connected mesoscopic rings with disordered ring-circumferences and ballistic lead connections between the rings with the transfer matrix approach. The profiles of the conductance as functions of the magnetic flux and the Fermi wave number of electrons depend on the number of rings as also on the geometric configuration of the system. The conductance spectrum of this system for disordered ring circumferences, disordered ring intervals and disordered magnetic flux is examined in detail. Studying the effect of geometric scattering and the two different length scales involved in the network, namely, the ring circumference and the ballistic lead connections on the conductance profile, we find that there exist two kinds of mini-bands, one originating from the bound states of the rings, i.e. the intrinsic mini-bands, and the other associated with the connecting leads between the adjacent rings, which are the extra mini-bands. These two kinds of mini-bands respond differently to external perturbations in parameters. Unlike the system of potential scatterers, this system of geometric scatterers show complete band formations at all energies even for finite systems and there is a preferential decay of the energy states depending upon the type of disorder introduced. The conductance band structures strongly depend on the geometric configuration of the network and so by controlling the geometric parameters, the conductance band structures can be artificially tailored. (author). 18 refs, 6 figs

  2. Bonding characteristics in NiAl intermetallics with O impurity: a first-principles computational tensile test

    International Nuclear Information System (INIS)

    Hu Xuelan; Zhang Ying; Lu Guanghong; Wang Tianmin

    2009-01-01

    We have performed a first-principles computational tensile test on NiAl intermetallics with O impurity along the [001] crystalline direction on the (110) plane to investigate the tensile strength and the bonding characteristics of the NiAl-O system. We show that the ideal tensile strength is largely reduced due to the presence of O impurity in comparison with pure NiAl. The investigations of the atomic configuration and bond-length evolution show that O prefers to bond with Al, forming an O-Al cluster finally with the break of O-Ni bonds. The O-Ni bonds are demonstrated to be weaker than the O-Al bonds, and the reduced tensile strength originates from such weaker O-Ni bonds. A void-like structure forms after the break of the O-Ni and some Ni-Al bonds. Such a void-like structure can act as the initial nucleation or the propagation path of the crack, and thus produce large effects on the mechanical properties of NiAl.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-09-01

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

  4. Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment

    NARCIS (Netherlands)

    Fonseca Guerra, C.; Bickelhaupt, F.M.; Snijders, J.G.; Baerends, E.J.

    2000-01-01

    Up till now, there has been a significant disagreement between theory and experiment regarding hydrogen bond lengths in Watson - Crick base pairs. To investigate the possible sources of this discrepancy, we have studied numerous model systems for adenine - thymine (AT) and guanine - cytosine (GC)

  5. 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.

  6. Impact of small-scale geometric roughness on wetting behavior.

    Science.gov (United States)

    Kumar, Vaibhaw; Errington, Jeffrey R

    2013-09-24

    We examine the extent to which small-scale geometric substrate roughness influences the wetting behavior of fluids at solid surfaces. Molecular simulation is used to construct roughness wetting diagrams wherein the progression of the contact angle is traced from the Cassie to Wenzel to impregnation regime with increasing substrate strength for a collection of systems with rectangularly shaped grooves. We focus on the evolution of these diagrams as the length scale of the substrate features approaches the size of a fluid molecule. When considering a series of wetting diagrams for substrates with fixed shape and variable feature periodicity, we find that the diagrams progressively shift away from a common curve as the substrate features become smaller than approximately 10 fluid diameters. It is at this length scale that the macroscopic models of Cassie and Wenzel become unreliable. Deviations from the macroscopic models are attributed to the manner in which the effective substrate-fluid interaction strength evolves with periodicity and the important role that confinement effects play for substrates with small periodicities.

  7. 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.

  8. Structural and spectroscopic parameters of 2,4,6-trimethylbenzamide, using DFT method

    International Nuclear Information System (INIS)

    Catikkas, B.; Karakaya, N.

    2010-01-01

    Conformational analysis of 2,4,6-Trimethylbenzamide was carried out. The geometric parameters (bond length, bond angle and tortion angle) of the most stable conformer were calculated and the Infrared and Raman frequencies of fundamental modes were determined. All calculations have been made by using the B3LYP / 6-311+G(d,p) method. Calculated values were compared with the experimental ones. All calculations were carried out with the Gaussian03 and GaussView3.0 programs.

  9. Parental care influences leukocyte telomere length with gender specificity in parents and offsprings.

    Science.gov (United States)

    Enokido, Masanori; Suzuki, Akihito; Sadahiro, Ryoichi; Matsumoto, Yoshihiko; Kuwahata, Fumikazu; Takahashi, Nana; Goto, Kaoru; Otani, Koichi

    2014-10-03

    There have been several reports suggesting that adverse childhood experiences such as physical maltreatment and long institutionalization influence telomere length. However, there has been no study examining the relationship of telomere length with variations in parental rearing. In the present study, we examined the relationship of leukocyte telomere length with parental rearing in healthy subjects. The subjects were 581 unrelated healthy Japanese subjects. Perceived parental rearing was assessed by the Parental Bonding Instrument consisting of the care and protection factors. Leukocyte relative telomere length was determined by a quantitative real-time PCR method for a ratio of telomere/single copy gene. In the multiple regression analyses, shorter telomere length in males was related to lower scores of paternal care (β = 0.139, p care (β = 0.195, p parental care and telomere length which covers both lower and higher ends of parental care, and that the effects of parental care on telomere length are gender-specific in parents and offsprings.

  10. Characterizing agosticity using the quantum theory of atoms in molecules: bond critical points and their local properties.

    Science.gov (United States)

    Tognetti, Vincent; Joubert, Laurent; Raucoules, Roman; De Bruin, Theodorus; Adamo, Carlo

    2012-06-07

    In this paper, we extend the work of Popelier and Logothetis [J. Organomet. Chem. 1998, 555, 101] on the characterization of agosticity by considerably enlarging the set of the studied organometallic molecules. To this aim, 23 representative complexes have been considered, including all first line transition metals at various oxidation states and exhibiting four types of agosticity (α, β, γ, and δ). From these examples, the concepts of agostic atom, agostic bond, and agostic interaction are defined and discussed, notably by advocating Bader's analysis of the electron density. The nature and the local properties of the bond critical points are then investigated, and the relationships with the main geometric parameters of the complexes are particularly examined. Moreover, new local descriptors based on kinetic energy densities are developed in order to provide new tools for bond characterization.

  11. A novel disulfide bond in the SH2 Domain of the C-terminal Src kinase controls catalytic activity.

    Science.gov (United States)

    Mills, Jamie E; Whitford, Paul C; Shaffer, Jennifer; Onuchic, Jose N; Adams, Joseph A; Jennings, Patricia A

    2007-02-02

    The SH2 domain of the C-terminal Src kinase [Csk] contains a unique disulfide bond that is not present in other known SH2 domains. To investigate whether this unusual disulfide bond serves a novel function, the effects of disulfide bond formation on catalytic activity of the full-length protein and on the structure of the SH2 domain were investigated. The kinase activity of full-length Csk decreases by an order of magnitude upon formation of the disulfide bond in the distal SH2 domain. NMR spectra of the fully oxidized and fully reduced SH2 domains exhibit similar chemical shift patterns and are indicative of similar, well-defined tertiary structures. The solvent-accessible disulfide bond in the isolated SH2 domain is highly stable and far from the small lobe of the kinase domain. However, reduction of this bond results in chemical shift changes of resonances that map to a cluster of residues that extend from the disulfide bond across the molecule to a surface that is in direct contact with the small lobe of the kinase domain in the intact molecule. Normal mode analyses and molecular dynamics calculations suggest that disulfide bond formation has large effects on residues within the kinase domain, most notably within the active-site cleft. Overall, the data indicate that reversible cross-linking of two cysteine residues in the SH2 domain greatly impacts catalytic function and interdomain communication in Csk.

  12. Tetrel Bonding as a Vehicle for Strong and Selective Anion Binding

    Directory of Open Access Journals (Sweden)

    Steve Scheiner

    2018-05-01

    Full Text Available Tetrel atoms T (T = Si, Ge, Sn, and Pb can engage in very strong noncovalent interactions with nucleophiles, which are commonly referred to as tetrel bonds. The ability of such bonds to bind various anions is assessed with a goal of designing an optimal receptor. The Sn atom seems to form the strongest bonds within the tetrel family. It is most effective in the context of a -SnF3 group and a further enhancement is observed when a positive charge is placed on the receptor. Connection of the -SnF3 group to either an imidazolium or triazolium provides a strong halide receptor, which can be improved if its point of attachment is changed from the C to an N atom of either ring. Aromaticity of the ring offers no advantage nor is a cyclic system superior to a simple alkyl amine of any chain length. Placing a pair of -SnF3 groups on a single molecule to form a bipodal dicationic receptor with two tetrel bonds enhances the binding, but falls short of a simple doubling. These two tetrel groups can be placed on opposite ends of an alkyl diamine chain of any length although SnF3+NH2(CH2nNH2SnF3+ with n between 2 and 4 seems to offer the strongest halide binding. Of the various anions tested, OH− binds most strongly: OH− > F− > Cl− > Br− > I−. The binding energy of the larger NO3− and HCO3− anions is more dependent upon the charge of the receptor. This pattern translates into very strong selectivity of binding one anion over another. The tetrel-bonding receptors bind far more strongly to each anion than an equivalent number of K+ counterions, which leads to equilibrium ratios in favor of the former of many orders of magnitude.

  13. Vibrational spectroscopic investigation of p-, m- and o-nitrobenzonitrile by using Hartree-Fock and density functional theory

    Science.gov (United States)

    Sert, Y.; Ucun, F.

    2013-08-01

    In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained.

  14. Geometrical model of multiple production

    International Nuclear Information System (INIS)

    Chikovani, Z.E.; Jenkovszky, L.L.; Kvaratshelia, T.M.; Struminskij, B.V.

    1988-01-01

    The relation between geometrical and KNO-scaling and their violation is studied in a geometrical model of multiple production of hadrons. Predictions concerning the behaviour of correlation coefficients at future accelerators are given

  15. Pragmatic geometric model evaluation

    Science.gov (United States)

    Pamer, Robert

    2015-04-01

    Quantification of subsurface model reliability is mathematically and technically demanding as there are many different sources of uncertainty and some of the factors can be assessed merely in a subjective way. For many practical applications in industry or risk assessment (e. g. geothermal drilling) a quantitative estimation of possible geometric variations in depth unit is preferred over relative numbers because of cost calculations for different scenarios. The talk gives an overview of several factors that affect the geometry of structural subsurface models that are based upon typical geological survey organization (GSO) data like geological maps, borehole data and conceptually driven construction of subsurface elements (e. g. fault network). Within the context of the trans-European project "GeoMol" uncertainty analysis has to be very pragmatic also because of different data rights, data policies and modelling software between the project partners. In a case study a two-step evaluation methodology for geometric subsurface model uncertainty is being developed. In a first step several models of the same volume of interest have been calculated by omitting successively more and more input data types (seismic constraints, fault network, outcrop data). The positions of the various horizon surfaces are then compared. The procedure is equivalent to comparing data of various levels of detail and therefore structural complexity. This gives a measure of the structural significance of each data set in space and as a consequence areas of geometric complexity are identified. These areas are usually very data sensitive hence geometric variability in between individual data points in these areas is higher than in areas of low structural complexity. Instead of calculating a multitude of different models by varying some input data or parameters as it is done by Monte-Carlo-simulations, the aim of the second step of the evaluation procedure (which is part of the ongoing work) is to

  16. Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group 8 Elements.

    Science.gov (United States)

    Huang, Wei; Jiang, Ning; Schwarz, W H Eugen; Yang, Ping; Li, Jun

    2017-08-04

    The geometric and electronic ground-state structures of 30 isomers of six MS 4 molecules (M=Group 8 metals Fe, Ru, Os, Hs, Sm, and Pu) have been studied by using quantum-chemical density functional theory and correlated wavefunction approaches. The MS 4 species were compared to analogous MO 4 species recently investigated (W. Huang, W.-H. Xu, W. H. E. Schwarz, J. Li, Inorg. Chem. 2016, 55, 4616). A metal oxidation state (MOS) with a high value of eight appeared in the low-spin singlet T d geometric species (Os,Hs)S 4 and (Ru,Os,Hs)O 4 , whereas a low MOS of two appeared in the high-spin septet D 2d species Fe(S 2 ) 2 and (slightly excited) metastable Fe(O 2 ) 2 . The ground states of all other molecules had intermediate MOS values, with S 2- , S 2 2- , S 2 1- (and O 2- , O 1- , O 2 2- , O 2 1- ) ligands bonded by ionic, covalent, and correlative contributions. The known tendencies toward lower MOS on going from oxides to sulfides, from Hs to Os to Ru, and from Pu to Sm, and the specific behavior of Fe, were found to arise from the different atomic orbital energies and radii of the (n-1)p core and (n-1)d and (n-2)f valence shells of the metal atoms in row n of the periodic table. The comparative results of the electronic and geometric structures of the MO 4 and MS 4 species provides insight into the periodicity of oxidation states and bonding. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Hydration dynamics of a lipid membrane: Hydrogen bond networks and lipid-lipid associations

    Science.gov (United States)

    Srivastava, Abhinav; Debnath, Ananya

    2018-03-01

    Dynamics of hydration layers of a dimyristoylphosphatidylcholine (DMPC) bilayer are investigated using an all atom molecular dynamics simulation. Based upon the geometric criteria, continuously residing interface water molecules which form hydrogen bonds solely among themselves and then concertedly hydrogen bonded to carbonyl, phosphate, and glycerol head groups of DMPC are identified. The interface water hydrogen bonded to lipids shows slower relaxation rates for translational and rotational dynamics compared to that of the bulk water and is found to follow sub-diffusive and non-diffusive behaviors, respectively. The mean square displacements and the reorientational auto-correlation functions are slowest for the interfacial waters hydrogen bonded to the carbonyl oxygen since these are buried deep in the hydrophobic core among all interfacial water studied. The intermittent hydrogen bond auto-correlation functions are calculated, which allows breaking and reformations of the hydrogen bonds. The auto-correlation functions for interfacial hydrogen bonded networks develop humps during a transition from cage-like motion to eventual power law behavior of t-3/2. The asymptotic t-3/2 behavior indicates translational diffusion dictated dynamics during hydrogen bond breaking and formation irrespective of the nature of the chemical confinement. Employing reactive flux correlation analysis, the forward rate constant of hydrogen bond breaking and formation is calculated which is used to obtain Gibbs energy of activation of the hydrogen bond breaking. The relaxation rates of the networks buried in the hydrophobic core are slower than the networks near the lipid-water interface which is again slower than bulk due to the higher Gibbs energy of activation. Since hydrogen bond breakage follows a translational diffusion dictated mechanism, chemically confined hydrogen bond networks need an activation energy to diffuse through water depleted hydrophobic environments. Our calculations

  18. PLEIADES-HR INNOVATIVE TECHNIQUES FOR GEOMETRIC IMAGE QUALITY COMMISSIONING

    Directory of Open Access Journals (Sweden)

    D. Greslou

    2012-07-01

    Full Text Available Since the beginning of 2012, the first Pleiades-HR satellite of the program conducted by the French National Space Agency, CNES, delivers 20 km wide color scenes with a 70 cm ground sampling distance. A second satellite should be launched in 2013 which will achieve an almost world-wide coverage with a revisit interval of 24h. The assessment of the image quality and the calibration operation have been performed by CNES Image Quality team during the 6 month commissioning phase that followed the satellite launch. The geometric commissioning activities consist in improve the geometric quality of the images in order to meet very demanding specifications as localization accuracy, local coherence, dynamic stability, length alteration … This goal has been achieved through the implementation of new methods of calibration and performance assessment. Some of these methods are based on the exploitation of very specific satellite acquisitions that have been achieved thanks to the amazing agility of the Pleiades satellite. Thus, many stars acquisitions and very slow earth pictures have been processed to characterize dynamic phenomena. Similarly, “along-cross track” pairs have been exploited to improve the accuracy of the focal plane description. This paper deals with these new methods. It describes their accuracy and their operational interests.

  19. Experimental Study on Bond-Slip Behavior of Bamboo Bolt-Modified Slurry Interface under Pull-Out Load

    Directory of Open Access Journals (Sweden)

    Wei Lu

    2018-01-01

    Full Text Available This paper presents an analysis of bamboo bolt-modified slurry interfaces based on 26 in situ axial pull-out tests intended to highlight the mechanical behavior of interface under a fracture mode. Three impact factors are analyzed: anchorage length, bolt diameter, and bolt hole diameter, using the same materials of bamboo and modified slurry. The result shows that the interface between the bamboo bolt and anchoring agent is the control interface of an anchorage system, and the local behavior of the interface involves four stages: elastic, soften, friction, and decoupling. Distribution law and change trend of slippage, stress, and strain of anchoring interface along with the axial direction of an anchor bolt were analyzed. The result shows that there is effective anchoring length limit in this kind of interface, and that the complete decoupling phenomenon should not be neglected. Through a comparative analysis of the existing bond-slip model and interface bond-slip curve, and considering the correspondence of the strain-slip curve and trilinear bond-slip model simultaneously, a modified trilinear bond-slip model has been proposed. The friction section of this model is limited, and shearing stress in the complete decoupling section is zero.

  20. Graphene geometric diodes for terahertz rectennas

    International Nuclear Information System (INIS)

    Zhu Zixu; Joshi, Saumil; Grover, Sachit; Moddel, Garret

    2013-01-01

    We demonstrate a new thin-film graphene diode called a geometric diode that relies on geometric asymmetry to provide rectification at 28 THz. The geometric diode is coupled to an optical antenna to form a rectenna that rectifies incoming radiation. This is the first reported graphene-based antenna-coupled diode working at 28 THz, and potentially at optical frequencies. The planar structure of the geometric diode provides a low RC time constant, on the order of 10 −15 s, required for operation at optical frequencies, and a low impedance for efficient power transfer from the antenna. Fabricated geometric diodes show asymmetric current–voltage characteristics consistent with Monte Carlo simulations for the devices. Rectennas employing the geometric diode coupled to metal and graphene antennas rectify 10.6 µm radiation, corresponding to an operating frequency of 28 THz. The graphene bowtie antenna is the first demonstrated functional antenna made using graphene. Its response indicates that graphene is a suitable terahertz resonator material. Applications for this terahertz diode include terahertz-wave and optical detection, ultra-high-speed electronics and optical power conversion. (paper)

  1. Geometric Computing for Freeform Architecture

    KAUST Repository

    Wallner, J.

    2011-06-03

    Geometric computing has recently found a new field of applications, namely the various geometric problems which lie at the heart of rationalization and construction-aware design processes of freeform architecture. We report on our work in this area, dealing with meshes with planar faces and meshes which allow multilayer constructions (which is related to discrete surfaces and their curvatures), triangles meshes with circle-packing properties (which is related to conformal uniformization), and with the paneling problem. We emphasize the combination of numerical optimization and geometric knowledge.

  2. 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.

  3. 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.

  4. Biological and spectral studies of O-Tolyl Biguanide: Experimental and theoretical approach

    Science.gov (United States)

    Beaula, T. Joselin; Muthuraja, P.; Sethuram, M.; Dhandapani, M.; Rastogi, V. K.; Jothy, V. Bena

    2017-01-01

    Antibiotic and antimicrobial compound O-Tolyl Biguanide (OTB) structure was calculated at the B3LYP using 6-311++G(d,p) basis set level of theory. Optimized geometric bond lengths, bond angles and dihedral angles of the molecule were calculated and analyzed. FT-IR and FT-Raman spectra of OTB were recorded and vibrational assignments of the observed fundamental bands had been proposed on the basis of peak positions and relative intensities. Molecular geometry, vibrational spectra, covalent bond orders and atomic charges of OTB had been used to investigate the effects of charge delocalization leading to Y-aromaticity.

  5. Geometric solitons of Hamiltonian flows on manifolds

    Energy Technology Data Exchange (ETDEWEB)

    Song, Chong, E-mail: songchong@xmu.edu.cn [School of Mathematical Sciences, Xiamen University, Xiamen 361005 (China); Sun, Xiaowei, E-mail: sunxw@cufe.edu.cn [School of Applied Mathematics, Central University of Finance and Economics, Beijing 100081 (China); Wang, Youde, E-mail: wyd@math.ac.cn [Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190 (China)

    2013-12-15

    It is well-known that the LIE (Locally Induction Equation) admit soliton-type solutions and same soliton solutions arise from different and apparently irrelevant physical models. By comparing the solitons of LIE and Killing magnetic geodesics, we observe that these solitons are essentially decided by two families of isometries of the domain and the target space, respectively. With this insight, we propose the new concept of geometric solitons of Hamiltonian flows on manifolds, such as geometric Schrödinger flows and KdV flows for maps. Moreover, we give several examples of geometric solitons of the Schrödinger flow and geometric KdV flow, including magnetic curves as geometric Schrödinger solitons and explicit geometric KdV solitons on surfaces of revolution.

  6. Molecularly Tuning the Radicaloid N-H···O═C Hydrogen Bond.

    Science.gov (United States)

    Lu, Norman; Chung, Wei-Cheng; Ley, Rebecca M; Lin, Kwan-Yu; Francisco, Joseph S; Negishi, Ei-Ichi

    2016-03-03

    Substituent effects on the open shell N-H···O═C hydrogen-bond has never been reported. This study examines how 12 functional groups composed of electron donating groups (EDG), halogen atoms and electron withdrawing groups (EWG) affect the N-H···O═C hydrogen-bond properties in a six-membered cyclic model system of O═C(Y)-CH═C(X)N-H. It is found that group effects on this open shell H-bonding system are significant and have predictive trends when X = H and Y is varied. When Y is an EDG, the N-H···O═C hydrogen-bond is strengthened; and when Y is an EWG, the bond is weakened; whereas the variation in electronic properties of X group do not exhibit a significant impact upon the hydrogen bond strength. The structural impact of the stronger N-H···O═C hydrogen-bond are (1) shorter H and O distance, r(H···O) and (2) a longer N-H bond length, r(NH). The stronger N-H···O═C hydrogen-bond also acts to pull the H and O in toward one another which has an effect on the bond angles. Our findings show that there is a linear relationship between hydrogen-bond angle and N-H···O═C hydrogen-bond energy in this unusual H-bonding system. In addition, there is a linear correlation of the r(H···O) and the hydrogen bond energy. A short r(H···O) distance corresponds to a large hydrogen bond energy when Y is varied. The observed trends and findings have been validated using three different methods (UB3LYP, M06-2X, and UMP2) with two different basis sets.

  7. The Lanthanide Contraction Revisited

    Energy Technology Data Exchange (ETDEWEB)

    Seitz, Michael; Oliver, Allen G.; Raymond, Kenneth N.

    2007-04-19

    A complete, isostructural series of lanthanide complexes (except Pm) with the ligand TREN-1,2-HOIQO has been synthesized and structurally characterized by means of single-crystal X-ray analysis. All complexes are 1D-polymeric species in the solid state, with the lanthanide being in an eight-coordinate, distorted trigonal-dodecahedral environment with a donor set of eight unique oxygen atoms. This series constitutes the first complete set of isostructural lanthanide complexes with a ligand of denticity greater than two. The geometric arrangement of the chelating moieties slightly deviates across the lanthanide series, as analyzed by a shape parameter metric based on the comparison of the dihedral angles along all edges of the coordination polyhedron. The apparent lanthanide contraction in the individual Ln-O bond lengths deviates considerably from the expected quadratic decrease that was found previously in a number of complexes with ligands of low denticity. The sum of all bond lengths around the trivalent metal cation, however, is more regular, showing an almost ideal quadratic behavior across the entire series. The quadratic nature of the lanthanide contraction is derived theoretically from Slater's model for the calculation of ionic radii. In addition, the sum of all distances along the edges of the coordination polyhedron show exactly the same quadratic dependency as the Ln-X bond lengths. The universal validity of this coordination sphere contraction, concomitant with the quadratic decrease in Ln-X bond lengths, was confirmed by reexamination of four other, previously published, almost complete series of lanthanide complexes. Due to the importance of multidentate ligands for the chelation of rare-earth metals, this result provides a significant advance for the prediction and rationalization of the geometric features of the corresponding lanthanide complexes, with great potential impact for all aspects of lanthanide coordination.

  8. Geometric Computing for Freeform Architecture

    KAUST Repository

    Wallner, J.; Pottmann, Helmut

    2011-01-01

    Geometric computing has recently found a new field of applications, namely the various geometric problems which lie at the heart of rationalization and construction-aware design processes of freeform architecture. We report on our work in this area

  9. A new geometrical gravitational theory

    International Nuclear Information System (INIS)

    Obata, T.; Chiba, J.; Oshima, H.

    1981-01-01

    A geometrical gravitational theory is developed. The field equations are uniquely determined apart from one unknown dimensionless parameter ω 2 . It is based on an extension of the Weyl geometry, and by the extension the gravitational coupling constant and the gravitational mass are made to be dynamical and geometrical. The fundamental geometrical objects in the theory are a metric gsub(μν) and two gauge scalars phi and psi. The theory satisfies the weak equivalence principle, but breaks the strong one generally. u(phi, psi) = phi is found out on the assumption that the strong one keeps holding good at least for bosons of low spins. Thus there is the simple correspondence between the geometrical objects and the gravitational objects. Since the theory satisfies the weak one, the inertial mass is also dynamical and geometrical in the same way as is the gravitational mass. Moreover, the cosmological term in the theory is a coscalar of power -4 algebraically made of psi and u(phi, psi), so it is dynamical, too. Finally spherically symmetric exact solutions are given. The permissible range of the unknown parameter ω 2 is experimentally determined by applying the solutions to the solar system. (author)

  10. 3D printed, bio-inspired prototypes and analytical models for structured suture interfaces with geometrically-tuned deformation and failure behavior

    Science.gov (United States)

    Lin, Erica; Li, Yaning; Ortiz, Christine; Boyce, Mary C.

    2014-12-01

    Geometrically structured interfaces in nature possess enhanced, and often surprising, mechanical properties, and provide inspiration for materials design. This paper investigates the mechanics of deformation and failure mechanisms of suture interface designs through analytical models and experiments on 3D printed polymer physical prototypes. Suture waveforms with generalized trapezoidal geometries (trapezoidal, rectangular, anti-trapezoidal, and triangular) are studied and characterized by several important geometric parameters: the presence or absence of a bonded tip region, the tip angle, and the geometry. It is shown that a wide range (in some cases as great as an order of magnitude) in stiffness, strength, and toughness is achievable dependent on tip bonding, tip angle, and geometry. Suture interfaces with a bonded tip region exhibit a higher initial stiffness due to the greater load bearing by the skeletal teeth, a double peak in the stress-strain curve corresponding to the failure of the bonded tip and the failure of the slanted interface region or tooth, respectively, and an additional failure and toughening mechanism due to the failure of the bonded tip. Anti-trapezoidal geometries promote the greatest amplification of properties for suture interfaces with a bonded tip due the large tip interface area. The tip angle and geometry govern the stress distributions in the teeth and the ratio of normal to shear stresses in the interfacial layers, which together determine the failure mechanism of the interface and/or the teeth. Rectangular suture interfaces fail by simple shearing of the interfaces. Trapezoidal and triangular suture interfaces fail by a combination of shear and tensile normal stresses in the interface, leading to plastic deformation, cavitation events, and subsequent stretching of interface ligaments with mostly elastic deformation in the teeth. Anti-trapezoidal suture interfaces with small tip angles have high stress concentrations in the teeth

  11. Mobile Watermarking against Geometrical Distortions

    Directory of Open Access Journals (Sweden)

    Jing Zhang

    2015-08-01

    Full Text Available Mobile watermarking robust to geometrical distortions is still a great challenge. In mobile watermarking, efficient computation is necessary because mobile devices have very limited resources due to power consumption. In this paper, we propose a low-complexity geometrically resilient watermarking approach based on the optimal tradeoff circular harmonic function (OTCHF correlation filter and the minimum average correlation energy Mellin radial harmonic (MACE-MRH correlation filter. By the rotation, translation and scale tolerance properties of the two kinds of filter, the proposed watermark detector can be robust to geometrical attacks. The embedded watermark is weighted by a perceptual mask which matches very well with the properties of the human visual system. Before correlation, a whitening process is utilized to improve watermark detection reliability. Experimental results demonstrate that the proposed watermarking approach is computationally efficient and robust to geometrical distortions.

  12. The Bond Fluctuation Model and Other Lattice Models

    Science.gov (United States)

    Müller, Marcus

    Lattice models constitute a class of coarse-grained representations of polymeric materials. They have enjoyed a longstanding tradition for investigating the universal behavior of long chain molecules by computer simulations and enumeration techniques. A coarse-grained representation is often necessary to investigate properties on large time- and length scales. First, some justification for using lattice models will be given and the benefits and limitations will be discussed. Then, the bond fluctuation model by Carmesin and Kremer [1] is placed into the context of other lattice models and compared to continuum models. Some specific techniques for measuring the pressure in lattice models will be described. The bond fluctuation model has been employed in more than 100 simulation studies in the last decade and only few selected applications can be mentioned.

  13. Deriving the four-string and open-closed string interactions from geometric string field theory

    International Nuclear Information System (INIS)

    Kaku, M.

    1990-01-01

    One of the questions concerning the covariant open string field theory is why there are two distinct BRST theories and why the four-string interaction appears in one version but not the other. The authors solve this mystery by showing that both theories are gauge-fixed versions of a higher gauge theory, called the geometric string field theory, with a new field, a string verbein e μσ νρ , which allows us to gauge the string length and σ parametrization. By fixing the gauge, the authors can derive the endpoint gauge (the covariantized light cone gauge), the midpoint gauge of Witten, or the interpolating gauge with arbitrary string length. The authors show explicitly that the four-string interaction is a gauge artifact of the geometric theory (the counterpart of the four-fermion instantaneous Coulomb term of QED). By choosing the interpolating gauge, they produce a new class of four-string interactions which smoothly interpolate between the endpoint gauge and the midpoint gauge (where it vanishes). Similarly, they can extract the closed string as a bound state of the open string, which appears in the endpoint gauge but vanishes in the midpoint gauge. Thus, the four-string and open-closed string interactions do not have to be added to the action as long as the string vierbein is included

  14. A tensegrity model for hydrogen bond networks in proteins

    Directory of Open Access Journals (Sweden)

    Robert P. Bywater

    2017-05-01

    Full Text Available Hydrogen-bonding networks in proteins considered as structural tensile elements are in balance separately from any other stabilising interactions that may be in operation. The hydrogen bond arrangement in the network is reminiscent of tensegrity structures in architecture and sculpture. Tensegrity has been discussed before in cells and tissues and in proteins. In contrast to previous work only hydrogen bonds are studied here. The other interactions within proteins are either much stronger − covalent bonds connecting the atoms in the molecular skeleton or weaker forces like the so-called hydrophobic interactions. It has been demonstrated that the latter operate independently from hydrogen bonds. Each category of interaction must, if the protein is to have a stable structure, balance out. The hypothesis here is that the entire hydrogen bond network is in balance without any compensating contributions from other types of interaction. For sidechain-sidechain, sidechain-backbone and backbone-backbone hydrogen bonds in proteins, tensegrity balance (“closure” is required over the entire length of the polypeptide chain that defines individually folding units in globular proteins (“domains” as well as within the repeating elements in fibrous proteins that consist of extended chain structures. There is no closure to be found in extended structures that do not have repeating elements. This suggests an explanation as to why globular domains, as well as the repeat units in fibrous proteins, have to have a defined number of residues. Apart from networks of sidechain-sidechain hydrogen bonds there are certain key points at which this closure is achieved in the sidechain-backbone hydrogen bonds and these are associated with demarcation points at the start or end of stretches of secondary structure. Together, these three categories of hydrogen bond achieve the closure that is necessary for the stability of globular protein domains as well as repeating

  15. Operational geometric phase for mixed quantum states

    International Nuclear Information System (INIS)

    Andersson, O; Heydari, H

    2013-01-01

    The geometric phase has found a broad spectrum of applications in both classical and quantum physics, such as condensed matter and quantum computation. In this paper, we introduce an operational geometric phase for mixed quantum states, based on spectral weighted traces of holonomies, and we prove that it generalizes the standard definition of the geometric phase for mixed states, which is based on quantum interferometry. We also introduce higher order geometric phases, and prove that under a fairly weak, generically satisfied, requirement, there is always a well-defined geometric phase of some order. Our approach applies to general unitary evolutions of both non-degenerate and degenerate mixed states. Moreover, since we provide an explicit formula for the geometric phase that can be easily implemented, it is particularly well suited for computations in quantum physics. (paper)

  16. 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.

  17. The effects of surface bond relaxation on electronic structure of Sb{sub 2}Te{sub 3} nano-films by first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Li, C., E-mail: canli1983@gmail.com; Zhao, Y. F.; Fu, C. X.; Gong, Y. Y. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); Chi, B. Q. [College of Modem Science and Technology, Jiliang University, Hangzhou, 310018 (China); Sun, C. Q. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); School of Electrical and Electronic Engineering, Nanyang Technological University, 639798 (Singapore)

    2014-10-15

    The effects of vertical compressive stress on Sb{sub 2}Te{sub 3} nano-films have been investigated by the first principles calculation, including stability, electronic structure, crystal structure, and bond order. It is found that the band gap of nano-film is sensitive to the stress in Sb{sub 2}Te{sub 3} nano-film and the critical thickness increases under compressive stress. The band gap and band order of Sb{sub 2}Te{sub 3} film has been affected collectively by the surface and internal crystal structures, the contraction ratio between surface bond length of nano-film and the corresponding bond length of bulk decides the band order of Sb{sub 2}Te{sub 3} film.

  18. Theoretical investigation on hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators.

    Science.gov (United States)

    Anithaa, V S; Vijayakumar, S; Sudha, M; Shankar, R

    2017-11-06

    The interaction of diketo and keto-enol form of thymine and uracil tautomers with acridine (Acr), phenazine (Phen), benzo[c]cinnoline (Ben), 1,10-phenanthroline (1,10-Phe), and 4,7-phenenthroline (4,7-Phe) intercalating drug molecules was studied using density functional theory at B3LYP/6-311++G** and M05-2×/6-311++G** levels of theory. From the interaction energy, it is found that keto-enol form tautomers have stronger interaction with intercalators than diketone form tautomers. On complex formation of thymine and uracil tautomers with benzo[c]cinnoline the drug molecules have high interaction energy values of -20.14 (BenT3) and -20.55 (BenU3) kcal mol -1 , while phenazine has the least interaction energy values of -6.52 (PhenT2) and -6.67 (PhenU2) kcal mol -1 . The closed shell intermolecular type interaction between the molecules with minimum elliptical value of 0.018 and 0.019 a.u at both levels of theory has been found from topological analysis. The benzo[c]cinnoline drug molecule with thymine and uracil tautomers has short range intermolecular N-H…N, C-H…O, and O-H...N hydrogen bonds (H-bonds) resulting in higher stability than other drug molecules. The proper hydrogen bonds N-H..N and O-H..N have the frequency shifted toward the lower side (red shifted) with the elongation in their bond length while the improper hydrogen bond C-H...O has the frequency shifted toward the higher side (blue shifted) of the spectral region with the contraction in their bond length. Further, the charge transfer between proton acceptor and donor along with stability of the bond is studied using natural bond orbital (NBO) analysis. Graphical abstract Hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators.

  19. 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.

  20. History-dependence of muscle slack length following contraction and stretch in the human vastus lateralis.

    Science.gov (United States)

    Stubbs, Peter W; Walsh, Lee D; D'Souza, Arkiev; Héroux, Martin E; Bolsterlee, Bart; Gandevia, Simon C; Herbert, Robert D

    2018-06-01

    In reduced muscle preparations, the slack length and passive stiffness of muscle fibres have been shown to be influenced by previous muscle contraction or stretch. In human muscles, such behaviours have been inferred from measures of muscle force, joint stiffness and reflex magnitudes and latencies. Using ultrasound imaging, we directly observed that isometric contraction of the vastus lateralis muscle at short lengths reduces the slack lengths of the muscle-tendon unit and muscle fascicles. The effect is apparent 60 s after the contraction. These observations imply that muscle contraction at short lengths causes the formation of bonds which reduce the effective length of structures that generate passive tension in muscles. In reduced muscle preparations, stretch and muscle contraction change the properties of relaxed muscle fibres. In humans, effects of stretch and contraction on properties of relaxed muscles have been inferred from measurements of time taken to develop force, joint stiffness and reflex latencies. The current study used ultrasound imaging to directly observe the effects of stretch and contraction on muscle-tendon slack length and fascicle slack length of the human vastus lateralis muscle in vivo. The muscle was conditioned by (a) strong isometric contractions at long muscle-tendon lengths, (b) strong isometric contractions at short muscle-tendon lengths, (c) weak isometric contractions at long muscle-tendon lengths and (d) slow stretches. One minute after conditioning, ultrasound images were acquired from the relaxed muscle as it was slowly lengthened through its physiological range. The ultrasound image sequences were used to identify muscle-tendon slack angles and fascicle slack lengths. Contraction at short muscle-tendon lengths caused a mean 13.5 degree (95% CI 11.8-15.0 degree) shift in the muscle-tendon slack angle towards shorter muscle-tendon lengths, and a mean 5 mm (95% CI 2-8 mm) reduction in fascicle slack length, compared to the

  1. Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems

    Science.gov (United States)

    Magnasco, Valerio

    2008-01-01

    Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H[subscript 2][superscript +], H[subscript 2], He[subscript 2][superscript +], He[subscript 2] gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region. Correct bond lengths and…

  2. Geometrical factors in the perception of sacredness

    DEFF Research Database (Denmark)

    Costa, Marco; Bonetti, Leonardo

    2016-01-01

    Geometrical and environmental factors in the perception of sacredness, dominance, and attractiveness were assessed by 137 participants in five tests. In the first test, a two-alternative forced-choice paradigm was used to test the perception of sacredness, dominance, and attractiveness in geometr......Geometrical and environmental factors in the perception of sacredness, dominance, and attractiveness were assessed by 137 participants in five tests. In the first test, a two-alternative forced-choice paradigm was used to test the perception of sacredness, dominance, and attractiveness...... in geometrical figures differing in shape, verticality, size, and symmetry. Verticality, symmetry, and convexity were found to be important factors in the perception of sacredness. In the second test, participants had to mark the point inside geometrical surfaces that was perceived as most sacred, dominant....... Geometrical factors in the perception of sacredness, dominance, and attractiveness were largely overlapping....

  3. Asymptotic and geometrical quantization

    International Nuclear Information System (INIS)

    Karasev, M.V.; Maslov, V.P.

    1984-01-01

    The main ideas of geometric-, deformation- and asymptotic quantizations are compared. It is shown that, on the one hand, the asymptotic approach is a direct generalization of exact geometric quantization, on the other hand, it generates deformation in multiplication of symbols and Poisson brackets. Besides investigating the general quantization diagram, its applications to the calculation of asymptotics of a series of eigenvalues of operators possessing symmetry groups are considered

  4. Spectroscopic investigation and computational analysis of charge transfer hydrogen bonded reaction between 3-aminoquinoline with chloranilic acid in 1:1 stoichiometric ratio

    Science.gov (United States)

    Al-Ahmary, Khairia M.; Alenezi, Maha S.; Habeeb, Moustafa M.

    2015-10-01

    Charge transfer hydrogen bonded reaction between the electron donor (proton acceptor) 3-aminoquinoline with the electron acceptor (proton donor) chloranilic acid (H2CA) has been investigated experimentally and theoretically. The experimental work included the application of UV-vis spectroscopy to identify the charge transfer band of the formed complex, its molecular composition as well as estimating its formation constants in different solvent included acetonitrile (AN), methanol (MeOH), ethanol (EtOH) and chloroform (CHL). It has been recorded the presence of new absorption bands in the range 500-550 nm attributing to the formed complex. The molecular composition of the HBCT complex was found to be 1:1 (donor:acceptor) in all studied solvents based on continuous variation and photometric titration methods. In addition, the calculated formation constants from Benesi-Hildebrand equation recorded high values, especially in chloroform referring to the formation of stable HBCT complex. Infrared spectroscopy has been applied for the solid complex where formation of charge and proton transfer was proven in it. Moreover, 1H and 13C NMR spectroscopies were used to characterize the formed complex where charge and proton transfers were reconfirmed. Computational analysis included the use of GAMESS computations as a package of ChemBio3D Ultr12 program were applied for energy minimization and estimation of the stabilization energy for the produced complex. Also, geometrical parameters (bond lengths and bond angles) of the formed HBCT complex were computed and analyzed. Furthermore, Mullikan atomic charges, molecular potential energy surface, HOMO and LUMO molecular orbitals as well as assignment of the electronic spectra of the formed complex were presented. A full agreement between experimental and computational analysis has been found especially in the existence of the charge and proton transfers and the assignment of HOMO and LUMO molecular orbitals in the formed complex as

  5. Geometric inequalities for black holes

    International Nuclear Information System (INIS)

    Dain, Sergio

    2013-01-01

    Full text: A geometric inequality in General Relativity relates quantities that have both a physical interpretation and a geometrical definition. It is well known that the parameters that characterize the Kerr-Newman black hole satisfy several important geometric inequalities. Remarkably enough, some of these inequalities also hold for dynamical black holes. This kind of inequalities, which are valid in the dynamical and strong field regime, play an important role in the characterization of the gravitational collapse. They are closed related with the cosmic censorship conjecture. In this talk I will review recent results in this subject. (author)

  6. Optical traps with geometric aberrations

    International Nuclear Information System (INIS)

    Roichman, Yael; Waldron, Alex; Gardel, Emily; Grier, David G.

    2006-01-01

    We assess the influence of geometric aberrations on the in-plane performance of optical traps by studying the dynamics of trapped colloidal spheres in deliberately distorted holographic optical tweezers. The lateral stiffness of the traps turns out to be insensitive to moderate amounts of coma, astigmatism, and spherical aberration. Moreover holographic aberration correction enables us to compensate inherent shortcomings in the optical train, thereby adaptively improving its performance. We also demonstrate the effects of geometric aberrations on the intensity profiles of optical vortices, whose readily measured deformations suggest a method for rapidly estimating and correcting geometric aberrations in holographic trapping systems

  7. Geometric inequalities for black holes

    Energy Technology Data Exchange (ETDEWEB)

    Dain, Sergio [Universidad Nacional de Cordoba (Argentina)

    2013-07-01

    Full text: A geometric inequality in General Relativity relates quantities that have both a physical interpretation and a geometrical definition. It is well known that the parameters that characterize the Kerr-Newman black hole satisfy several important geometric inequalities. Remarkably enough, some of these inequalities also hold for dynamical black holes. This kind of inequalities, which are valid in the dynamical and strong field regime, play an important role in the characterization of the gravitational collapse. They are closed related with the cosmic censorship conjecture. In this talk I will review recent results in this subject. (author)

  8. Circular Cationic Compounds B3Rgn+ of Triangular Ion B3 Trapping Rare Gases

    Institute of Scientific and Technical Information of China (English)

    ZHANG Ruiwen; LI Anyong; LI Zhuozhe

    2017-01-01

    The circular cationic compounds B3Rgn+(n=1-3,Rg=He-Rn) formed by the electron-deficient aromatic ion B3+ trapping rare gases were studied theoretically.The formed B-Rg bond has large bonding energy in the range of 60--209 kJ/mol,its length is close to the stun of covalent radii of B and Rg,for Ar-Rn.The analyses based on the natural bond orbitals and electron density topology show that the B-Rg bonds for Ar-Rn have strong covalent character.The geometric structures,binding energy,bond nature and thermodynamic stability of the boron-rare gas compounds show that these species for Ar-Rn may be experimentally available.Several different theoretical studies have demonstrated that these triangular cations are aromatic.

  9. Geometric phases for nonlinear coherent and squeezed states

    International Nuclear Information System (INIS)

    Yang Dabao; Chen Ying; Chen Jingling; Zhang Fulin

    2011-01-01

    The geometric phases for standard coherent states which are widely used in quantum optics have attracted considerable attention. Nevertheless, few physicists consider the counterparts of nonlinear coherent states, which are useful in the description of the motion of a trapped ion. In this paper, the non-unitary and non-cyclic geometric phases for two nonlinear coherent and one squeezed states are formulated, respectively. Moreover, some of their common properties are discussed, such as gauge invariance, non-locality and nonlinear effects. The nonlinear functions have dramatic impacts on the evolution of the corresponding geometric phases. They speed the evolution up or down. So this property may have an application in controlling or measuring geometric phase. For the squeezed case, when the squeezed parameter r → ∞, the limiting value of the geometric phase is also determined by a nonlinear function at a given time and angular velocity. In addition, the geometric phases for standard coherent and squeezed states are obtained under a particular condition. When the time evolution undergoes a period, their corresponding cyclic geometric phases are achieved as well. And the distinction between the geometric phases of the two coherent states may be regarded as a geometric criterion.

  10. Theoretical frameworks for the learning of geometrical reasoning

    OpenAIRE

    Jones, Keith

    1998-01-01

    With the growth in interest in geometrical ideas it is important to be clear about the nature of geometrical reasoning and how it develops. This paper provides an overview of three theoretical frameworks for the learning of geometrical reasoning: the van Hiele model of thinking in geometry, Fischbein’s theory of figural concepts, and Duval’s cognitive model of geometrical reasoning. Each of these frameworks provides theoretical resources to support research into the development of geometrical...

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

    DEFF Research Database (Denmark)

    Sahafi, Alireza; Peutzfeld, Anne; Asmussen, Erik

    2004-01-01

    This in vitro study evaluated the effect of various surface treatments of prefabricated posts of titanium alloy (ParaPost XH), glass fiber (ParaPost Fiber White) and zirconia (Cerapost) on the bonding of two resin cements: ParaPost Cement and Panavia F by a diametral tensile strength (DTS) test...... the start of mixing the resin cement, the specimen was freed from the mold and stored in water at 37 degrees C for seven days. Following water storage, the specimen was wet-ground to a final length of approximately 3 mm. The DTS of specimens was determined in a Universal Testing Machine. The bonding...

  12. The effect of length scale on the determination of geometrically necessary dislocations via EBSD continuum dislocation microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ruggles, T.J., E-mail: timmyruggs@gmail.com [National Institute of Aerospace, 100 Exploration Way, Hampton, VA 23666 (United States); Department of Mechanical Engineering, Brigham Young University, Provo, UT 84602 (United States); Rampton, T.M. [EDAX Inc., 91 McKee Drive, Mahwah, NJ 07430 (United States); Khosravani, A. [Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Fullwood, D.T. [Department of Mechanical Engineering, Brigham Young University, Provo, UT 84602 (United States)

    2016-05-15

    Electron backscatter diffraction (EBSD) dislocation microscopy is an important, emerging field in metals characterization. Currently, calculation of geometrically necessary dislocation (GND) density is problematic because it has been shown to depend on the step size of the EBSD scan used to investigate the sample. This paper models the change in calculated GND density as a function of step size statistically. The model provides selection criteria for EBSD step size as well as an estimate of the total dislocation content. Evaluation of a heterogeneously deformed tantalum specimen is used to asses the method. - Highlights: • The GND to SSD transition with increasing step size is analytically modeled. • Dislocation density of a microindented tantalum single crystal is measured. • Guidelines for step size selection in EBSD dislocation microscopy are presented.

  13. Analysis of the geometric parameters of a solitary waves-based harvester to enhance its power output

    Science.gov (United States)

    Rizzo, Piervincenzo; Li, Kaiyuan

    2017-07-01

    We present a harvester formed by a metamaterial, an isotropic medium bonded to the metamaterial, and a wafer-type transducer glued to the medium. The harvester conveys the distributed energy of a mechanical oscillator into a focal point where this energy is converted into electricity. The metamaterial is made with an array of granular chains that host the propagation of highly nonlinear solitary waves triggered by the impact of the oscillator. At the interface between the chains and the isotropic solid, part of the acoustic energy refracts into the solid where it triggers the vibration of the solid and coalesces at a point. Here, the transducer converts the focalized stress wave and the waves generated by the reverberation with the edges into electric potential. The effects of the harvester’s geometric parameters on the amount of electrical power that can be harvested are quantified numerically. The results demonstrate that the power output of the harvester increases a few orders of magnitude when the appropriate geometric parameters are selected.

  14. Recrystallization texture in nickel heavily deformed by accumulative roll bonding

    Science.gov (United States)

    Mishin, O. V.; Zhang, Y. B.; Godfrey, A.

    2017-07-01

    The recrystallization behavior of Ni processed by accumulative roll bonding to a total accumulated von Mises strain of 4.8 has been examined, and analyzed with respect to heterogeneity in the deformation microstructure. The regions near the bonding interface are found to be more refined and contain particle deformation zones around fragments of the steel wire brush used to prepare the surface for bonding. Sample-scale gradients are also observed, manifested as differences between the subsurface, intermediate and central layers, where the distributions of texture components are different. These heterogeneities affect the progress of recrystallization. While the subsurface and near-interface regions typically contain lower frequencies of cube-oriented grains than anywhere else in the sample, a strong cube texture forms in the sample during recrystallization, attributed to both a high nucleation rate and fast growth rate of cube-oriented grains. The observations highlight the sensitivity of recrystallization to heterogeneity in the deformation microstructure and demonstrate the importance of characterizing this heterogeneity over several length scales.

  15. A Relativity Enhanced, Medium-Strong Au(I)···H-N Hydrogen Bond in a Protonated Phenylpyridine-Gold(I) Thiolate.

    Science.gov (United States)

    Berger, Raphael J F; Schoiber, Jürgen; Monkowius, Uwe

    2017-01-17

    Gold is an electron-rich metal with a high electronegativity comparable to that of sulfur. Hence, hydrogen bonds of the Au(I)···H-E (E = electronegative element) type should be possible, but their existence is still under debate. Experimental results are scarce and often contradictory. As guidance for possible preparative work, we have theoretically investigated (ppyH)Au(SPh) (ppy = 2-phenylpyridine) bearing two monoanionic ligands which are not strongly electronegative at the same time to further increase the charge density on the gold(I) atom. The protonated pyridine nitrogen atom in ppy is geometrically ideally suited to place a proton in close proximity to the gold atom in a favorable geometry for a classical hydrogen bond arrangement. Indeed, the results of the calculations indicate that the hydrogen bonded conformation of (ppyH)Au(SPh) represents a minimum geometry with bond metrics in the expected range for medium-strong hydrogen bonds [r(N-H) = 1.043 Å, r(H···Au) = 2.060 Å, a(N-H···Au) = 141.4°]. The energy difference between the conformer containing the H···Au bond and another conformer without a hydrogen bond amounts to 7.8 kcal mol -1 , which might serve as an estimate of the hydrogen bond strength. Spectroscopic properties were calculated, yielding further characteristics of such hydrogen bonded gold species.

  16. The Existence of a Designer Al=Al Double Bond in the LiAl2 H4- Cluster Formed by Electronic Transmutation.

    Science.gov (United States)

    Lundell, Katie A; Zhang, Xinxing; Boldyrev, Alexander I; Bowen, Kit H

    2017-12-22

    The Al=Al double bond is elusive in chemistry. Herein we report the results obtained via combined photoelectron spectroscopy and ab initio studies of the LiAl 2 H 4 - cluster that confirm the formation of a conventional Al=Al double bond. Comprehensive searches for the most stable structures of the LiAl 2 H 4 - cluster have shown that the global minimum isomer I possesses a geometric structure which resembles that of Si 2 H 4 , demonstrating a successful example of the transmutation of Al atoms into Si atoms by electron donation. Theoretical simulations of the photoelectron spectrum discovered the coexistence of two isomers in the ion beam, including the one with the Al=Al double bond. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Relativistic contributions to the bonding in Cu2

    International Nuclear Information System (INIS)

    Martin, R.L.

    1983-01-01

    The influence of relativity on the spectroscopic parameters of Cu 2 has been investigated by evaluating the mass-velocity and one electron Darwin terms of the Breit--Pauli Hamiltonian in the first order of perturbation theory. The relativistic corrections are of the order of 10% of the SCF and GVB results and result in a deeper (approx.1.5 kcal), stiffer (approx.15 cm - 1 ) well, with the bond length contracted by about 0.1a 0

  18. 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.

  19. Regular Polygons and Geometric Series.

    Science.gov (United States)

    Jarrett, Joscelyn A.

    1982-01-01

    Examples of some geometric illustrations of limits are presented. It is believed the limit concept is among the most important topics in mathematics, yet many students do not have good intuitive feelings for the concept, since it is often taught very abstractly. Geometric examples are suggested as meaningful tools. (MP)

  20. 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.

  1. Geometric Model of a Coronal Cavity

    Science.gov (United States)

    Kucera, Therese A.; Gibson, S. E.; Ratawicki, D.; Dove, J.; deToma, G.; Hao, J.; Hudson, H. S.; Marque, C.; McIntosh, P. S.; Reeves, K. K.; hide

    2010-01-01

    We observed a coronal cavity from August 8-18 2007 during a multi-instrument observing campaign organized under the auspices of the International Heliophysical Year (IHY). Here we present initial efforts to model the cavity with a geometrical streamer-cavity model. The model is based the white-light streamer mode] of Gibson et a]. (2003 ), which has been enhanced by the addition of a cavity and the capability to model EUV and X-ray emission. The cavity is modeled with an elliptical cross-section and Gaussian fall-off in length and width inside the streamer. Density and temperature can be varied in the streamer and cavity and constrained via comparison with data. Although this model is purely morphological, it allows for three-dimensional, multi-temperature analysis and characterization of the data, which can then provide constraints for future physical modeling. Initial comparisons to STEREO/EUVI images of the cavity and streamer show that the model can provide a good fit to the data. This work is part of the effort of the International Space Science Institute International Team on Prominence Cavities

  2. Geometric Invariants and Object Recognition.

    Science.gov (United States)

    1992-08-01

    University of Chicago Press. Maybank , S.J. [1992], "The Projection of Two Non-coplanar Conics", in Geometric Invariance in Machine Vision, eds. J.L...J.L. Mundy and A. Zisserman, MIT Press, Cambridge, MA. Mundy, J.L., Kapur, .. , Maybank , S.J., and Quan, L. [1992a] "Geometric Inter- pretation of

  3. Ultrafast time-resolved absorption spectroscopy of geometric isomers of carotenoids

    International Nuclear Information System (INIS)

    Niedzwiedzki, Dariusz M.; Sandberg, Daniel J.; Cong, Hong; Sandberg, Megan N.; Gibson, George N.; Birge, Robert R.; Frank, Harry A.

    2009-01-01

    The structures of a number of stereoisomers of carotenoids have been revealed in three-dimensional X-ray crystallographic investigations of pigment-protein complexes from photosynthetic organisms. Despite these structural elucidations, the reason for the presence of stereoisomers in these systems is not well understood. An important unresolved issue is whether the natural selection of geometric isomers of carotenoids in photosynthetic pigment-protein complexes is determined by the structure of the protein binding site or by the need for the organism to accomplish a specific physiological task. The association of cis isomers of a carotenoid with reaction centers and trans isomers of the same carotenoid with light-harvesting pigment-protein complexes has led to the hypothesis that the stereoisomers play distinctly different physiological roles. A systematic investigation of the photophysics and photochemistry of purified, stable geometric isomers of carotenoids is needed to understand if a relationship between stereochemistry and biological function exists. In this work we present a comparative study of the spectroscopy and excited state dynamics of cis and trans isomers of three different open-chain carotenoids in solution. The molecules are neurosporene (n = 9), spheroidene (n = 10), and spirilloxanthin (n = 13), where n is the number of conjugated π-electron double bonds. The spectroscopic experiments were carried out on geometric isomers of the carotenoids purified by high performance liquid chromatography (HPLC) and then frozen to 77 K to inhibit isomerization. The spectral data taken at 77 K provide a high resolution view of the spectroscopic differences between geometric isomers. The kinetic data reveal that the lifetime of the lowest excited singlet state of a cis-isomer is consistently shorter than that of its corresponding all-trans counterpart despite the fact that the excited state energy of the cis molecule is typically higher than that of the trans

  4. Measurement of the x-ray mass-attenuation coefficients of gold, derived quantities between 14 keV and 21 keV and determination of the bond lengths of gold

    International Nuclear Information System (INIS)

    Glover, J L; Chantler, C T; Barnea, Z; Rae, N A; Tran, C Q

    2010-01-01

    The x-ray mass-attenuation coefficients of gold are measured at 91 energies between 14 keV and 21 keV using synchrotron radiation. The measurements are accurate to between 0.08% and 0.1%. The photoelectric mass-absorption coefficients and the imaginary component of the form factors of gold are also determined. The results include the L I edge and are the most accurate and extensive gold dataset available in this energy range. An analysis of the L I edge XAFS showed excellent agreement between the measured and simulated XAFS and yielded highly accurate values of the bond lengths of gold. When our results are compared with earlier measurements and with predictions of major theoretical tabulations, significant discrepancies are noted. The comparison raises questions about the nature of discrepancies between experimental and theoretical values of mass-attenuation coefficients.

  5. Metal-Ligand Bonds of Second- and Third-Row d-Block Metals Characterized by Density Functional Theory

    Science.gov (United States)

    Jensen, Kasper P.

    2009-08-01

    This paper presents systematic data for 200 neutral diatomic molecules ML (M is a second- or third-row d-block metal and L = H, F, Cl, Br, I, C, N, O, S, or Se) computed with the density functionals TPSSh and BP86. With experimental structures and bond enthalpies available for many of these molecules, the computations first document the high accuracy of TPSSh, giving metal-ligand bond lengths with a mean absolute error of ˜0.01 Å for the second row and 0.03 Å for the third row. TPSSh provides metal-ligand bond enthalpies with mean absolute errors of 37 and 44 kJ/mol for the second- and third-row molecules, respectively. Pathological cases (e.g., HgC and HgN) have errors of up to 155 kJ/mol, more than thrice the mean (observed with both functionals). Importantly, the systematic error component is negligible as measured by a coefficient of the linear regression line of 0.99. Equally important, TPSSh provides uniform accuracy across all three rows of the d-block, which is unprecedented and due to the 10% exact exchange, which is close to optimal for the d-block as a whole. This work provides an accurate and systematic prediction of electronic ground-state spins, characteristic metal-ligand bond lengths, and bond enthalpies for many as yet uncharacterized diatomics, of interest to researchers in the field of second- and third-row d-block chemistry. We stress that the success of TPSSh cannot be naively extrapolated to other special situations such as, e.g., metal-metal bonds. The high accuracy of the procedure further implies that the effective core functions used to model relativistic effects are necessary and sufficient for obtaining accurate geometries and bond enthalpies of second- and third-row molecular systems.

  6. Geometric phases and quantum computation

    International Nuclear Information System (INIS)

    Vedral, V.

    2005-01-01

    Full text: In my lectures I will talk about the notion of the geometric phase and explain its relevance for both fundamental quantum mechanics as well as quantum computation. The phase will be at first introduced via the idea of Pancharatnam which involves interference of three or more light beams. This notion will then be generalized to the evolving quantum systems. I will discuss both pure and mixed states as well as unitary and non-unitary evolutions. I will also show how the concept of the vacuum induced geometric phase arises in quantum optics. A simple measurement scheme involving a Mach Zehnder interferometer will be presented and will be used to illustrate all the concepts in the lecture. Finally, I will expose a simple generalization of the geometric phase to evolving degenerate states. This will be seen to lead to the possibility of universal quantum computation using geometric effects only. Moreover, this contains a promise of intrinsically fault tolerant quantum information processing, whose prospects will be outlined at the end of the lecture. (author)

  7. Guide to Geometric Algebra in Practice

    CERN Document Server

    Dorst, Leo

    2011-01-01

    This highly practical "Guide to Geometric Algebra in Practice" reviews algebraic techniques for geometrical problems in computer science and engineering, and the relationships between them. The topics covered range from powerful new theoretical developments, to successful applications, and the development of new software and hardware tools. This title: provides hands-on review exercises throughout the book, together with helpful chapter summaries; presents a concise introductory tutorial to conformal geometric algebra (CGA) in the appendices; examines the application of CGA for the d

  8. Geometric Phases for Mixed States in Trapped Ions

    International Nuclear Information System (INIS)

    Lu Hongxia

    2006-01-01

    The generalization of geometric phase from the pure states to the mixed states may have potential applications in constructing geometric quantum gates. We here investigate the mixed state geometric phases and visibilities of the trapped ion system in both non-degenerate and degenerate cases. In the proposed quantum system, the geometric phases are determined by the evolution time, the initial states of trapped ions, and the initial states of photons. Moreover, special periods are gained under which the geometric phases do not change with the initial states changing of photon parts in both non-degenerate and degenerate cases. The high detection efficiency in the ion trap system implies that the mixed state geometric phases proposed here can be easily tested.

  9. Matrix-Geometric Method for Queueing Model with State-Dependent Arrival of an Unreliable Server and PH Service

    Directory of Open Access Journals (Sweden)

    M.ReniSagaya Raj

    2016-03-01

    Full Text Available In this paper, we consider a state-dependent queueing system in which the system is subject to random breakdowns. Customer arrive at the system randomly following a Poisson process with state-dependent rates. Service times follows PH distribution and repair times are exponentially distributed. The server may fail to service with probability depending on the number of customer completed since the last repair. The main result of this paper is the matrix-geometric solution of the steady-state queue length from which many performance measurements of this queueing system like the stationary queue length distribution, waiting time distribution and the distribution of regular busy period, system utilization are obtained. Numerical examples are presented for both cases.

  10. Self-Assembly of Chip-Size Components with Cavity Structures: High-Precision Alignment and Direct Bonding without Thermal Compression for Hetero Integration

    Directory of Open Access Journals (Sweden)

    Mitsumasa Koyanagi

    2011-02-01

    Full Text Available New surface mounting and packaging technologies, using self-assembly with chips having cavity structures, were investigated for three-dimensional (3D and hetero integration of complementary metal-oxide semiconductors (CMOS and microelectromechanical systems (MEMS. By the surface tension of small droplets of 0.5 wt% hydrogen fluoride (HF aqueous solution, the cavity chips, with a side length of 3 mm, were precisely aligned to hydrophilic bonding regions on the surface of plateaus formed on Si substrates. The plateaus have micro-channels to readily evaporate and fully remove the liquid from the cavities. The average alignment accuracy of the chips with a 1 mm square cavity was found to be 0.4 mm. The alignment accuracy depends, not only on the area of the bonding regions on the substrates and the length of chip periphery without the widths of channels in the plateaus, but also the area wetted by the liquid on the bonding regions. The precisely aligned chips were then directly bonded to the substrates at room temperature without thermal compression, resulting in a high shear bonding strength of more than 10 MPa.

  11. Estimation of tool wear length in finish milling using a fuzzy inference algorithm

    Science.gov (United States)

    Ko, Tae Jo; Cho, Dong Woo

    1993-10-01

    The geometric accuracy and surface roughness are mainly affected by the flank wear at the minor cutting edge in finish machining. A fuzzy estimator obtained by a fuzzy inference algorithm with a max-min composition rule to evaluate the minor flank wear length in finish milling is introduced. The features sensitive to minor flank wear are extracted from the dispersion analysis of a time series AR model of the feed directional acceleration of the spindle housing. Linguistic rules for fuzzy estimation are constructed using these features, and then fuzzy inferences are carried out with test data sets under various cutting conditions. The proposed system turns out to be effective for estimating minor flank wear length, and its mean error is less than 12%.

  12. The demagnetising factors for bonded neodymium iron boron (NdFeB) magnets

    International Nuclear Information System (INIS)

    Wang, Z.

    2000-10-01

    Both analytical and computational methods have been, for the first time, employed to study the demagnetising factors for bonded magnets. The demagnetising factors for bonded NdFeB magnets are dependent on the external shape of the bonded magnet, the shapes of magnetic particles, the magnetic loading percentage and the distributions of magnetic particles. Particularly, it has been shown that the demagnetising factor along the length of an infinitely long bonded magnet is not equal to zero but that it also depends on the shapes of the magnetic particles, magnetic loading percentage and the distribution of magnetic particles. However, the sum of the demagnetising factors along the x, y and z directions is, as expected, unity for all bonded magnets. The demagnetising factor for a fully dense magnet, which is dependent only on the external shape of the magnet, can be considered as a special case of bonded magnets in which the magnetic loading is 100%. Simplified formulae for calculating the demagnetising factors for simple shaped magnets such as cuboid, cylindroid and ellipsoid shapes were obtained and the values are in reasonable agreement with precise analytical solutions. A Lorentz ''sphere'' concept has, for the first time, been employed to calculate the demagnetising factors for hollow magnets and bonded NdFeB magnets. The simplified formulae for hollow magnets and bonded magnets were derived. Computer programmes based on the basic energy method were developed and employed to calculate the demagnetising factors for bonded magnet models, such as a one-dimensional NdFeB ribbon array, two-dimensional bonded magnets and three-dimensional bonded magnets. A finite difference method and a finite element method have been, for the first time, employed to calculate the demagnetising factors for two-dimensional bonded magnet models and the results are comparable with those obtained using the basic energy method. Procedures for calculating demagnetising curves (J vs H) for

  13. Urban Aerodynamic Roughness Length Mapping Using Multitemporal SAR Data

    Directory of Open Access Journals (Sweden)

    Fengli Zhang

    2017-01-01

    Full Text Available Aerodynamic roughness is very important to urban meteorological and climate studies. Radar remote sensing is considered to be an effective means for aerodynamic roughness retrieval because radar backscattering is sensitive to the surface roughness and geometric structure of a given target. In this paper, a methodology for aerodynamic roughness length estimation using SAR data in urban areas is introduced. The scale and orientation characteristics of backscattering of various targets in urban areas were firstly extracted and analyzed, which showed great potential of SAR data for urban roughness elements characterization. Then the ground truth aerodynamic roughness was calculated from wind gradient data acquired by the meteorological tower using fitting and iterative method. And then the optimal dimension of the upwind sector for the aerodynamic roughness calculation was determined through a correlation analysis between backscattering extracted from SAR data at various upwind sector areas and the aerodynamic roughness calculated from the meteorological tower data. Finally a quantitative relationship was set up to retrieve the aerodynamic roughness length from SAR data. Experiments based on ALOS PALSAR and COSMO-SkyMed data from 2006 to 2011 prove that the proposed methodology can provide accurate roughness length estimations for the spatial and temporal analysis of urban surface.

  14. Exact Solutions for Einstein's Hyperbolic Geometric Flow

    International Nuclear Information System (INIS)

    He Chunlei

    2008-01-01

    In this paper we investigate the Einstein's hyperbolic geometric flow and obtain some interesting exact solutions for this kind of flow. Many interesting properties of these exact solutions have also been analyzed and we believe that these properties of Einstein's hyperbolic geometric flow are very helpful to understanding the Einstein equations and the hyperbolic geometric flow

  15. Geometric control theory and sub-Riemannian geometry

    CERN Document Server

    Boscain, Ugo; Gauthier, Jean-Paul; Sarychev, Andrey; Sigalotti, Mario

    2014-01-01

    This volume presents recent advances in the interaction between Geometric Control Theory and sub-Riemannian geometry. On the one hand, Geometric Control Theory used the differential geometric and Lie algebraic language for studying controllability, motion planning, stabilizability and optimality for control systems. The geometric approach turned out to be fruitful in applications to robotics, vision modeling, mathematical physics etc. On the other hand, Riemannian geometry and its generalizations, such as  sub-Riemannian, Finslerian  geometry etc., have been actively adopting methods developed in the scope of geometric control. Application of these methods  has led to important results regarding geometry of sub-Riemannian spaces, regularity of sub-Riemannian distances, properties of the group  of diffeomorphisms of sub-Riemannian manifolds, local geometry and equivalence of distributions and sub-Riemannian structures, regularity of the Hausdorff volume.

  16. Fast and Easy 3D Reconstruction with the Help of Geometric Constraints and Genetic Algorithms

    Science.gov (United States)

    Annich, Afafe; El Abderrahmani, Abdellatif; Satori, Khalid

    2017-09-01

    The purpose of the work presented in this paper is to describe new method of 3D reconstruction from one or more uncalibrated images. This method is based on two important concepts: geometric constraints and genetic algorithms (GAs). At first, we are going to discuss the combination between bundle adjustment and GAs that we have proposed in order to improve 3D reconstruction efficiency and success. We used GAs in order to improve fitness quality of initial values that are used in the optimization problem. It will increase surely convergence rate. Extracted geometric constraints are used first to obtain an estimated value of focal length that helps us in the initialization step. Matching homologous points and constraints is used to estimate the 3D model. In fact, our new method gives us a lot of advantages: reducing the estimated parameter number in optimization step, decreasing used image number, winning time and stabilizing good quality of 3D results. At the end, without any prior information about our 3D scene, we obtain an accurate calibration of the cameras, and a realistic 3D model that strictly respects the geometric constraints defined before in an easy way. Various data and examples will be used to highlight the efficiency and competitiveness of our present approach.

  17. Effect of geometric imperfections on the ultimate moment capacity of cold-formed sigma-shape se

    Directory of Open Access Journals (Sweden)

    Bassem L. Gendy

    2017-08-01

    Full Text Available In recent years, cold formed steel sections are used more and more as primary framing components and as a secondary structural system. They are used as purlins and side rails or floor joist, and after that in the building envelops. Beams are not perfectly straight and are usually associated with geometric imperfections. Initial geometric imperfections can significantly influence the stability response of cold-formed steel members. This paper reports a numerical investigation concerning the effect of these imperfections on the behavior of the simply supported beams subjected to a uniform bending moment. The beam profile is cold formed sigma sections. Group of beams with different overall member slenderness ratios were studied. Several approaches have been utilized to model the geometric imperfections. First, the elastic buckling modes were considered as the imperfect beam shape. In this approach, the elastic buckling analysis was done first to get the elastic buckling modes. In the second approach, the imperfections were considered by assuming the beam bent in a half sine wave along its length. Finally, combination of these two approaches was considered. Results reveal that, the ultimate bending moments of beams with short and intermediate overall slenderness ratios are sensitive to the imperfect shape that comprise compression flange local buckling.

  18. Turbulent flows over superhydrophobic surfaces with shear-dependent slip length

    Science.gov (United States)

    Khosh Aghdam, Sohrab; Seddighi, Mehdi; Ricco, Pierre

    2015-11-01

    Motivated by recent experimental evidence, shear-dependent slip length superhydrophobic surfaces are studied. Lyapunov stability analysis is applied in a 3D turbulent channel flow and extended to the shear-dependent slip-length case. The feedback law extracted is recognized for the first time to coincide with the constant-slip-length model widely used in simulations of hydrophobic surfaces. The condition for the slip parameters is found to be consistent with the experimental data and with values from DNS. The theoretical approach by Fukagata (PoF 18.5: 051703) is employed to model the drag-reduction effect engendered by the shear-dependent slip-length surfaces. The estimated drag-reduction values are in very good agreement with our DNS data. For slip parameters and flow conditions which are potentially realizable in the lab, the maximum computed drag reduction reaches 50%. The power spent by the turbulent flow on the walls is computed, thereby recognizing the hydrophobic surfaces as a passive-absorbing drag-reduction method, as opposed to geometrically-modifying techniques that do not consume energy, e.g. riblets, hence named passive-neutral. The flow is investigated by visualizations, statistical analysis of vorticity and strain rates, and quadrants of the Reynolds stresses. Part of this work was funded by Airbus Group. Simulations were performed on the ARCHER Supercomputer (UKTC Grant).

  19. At least 10% shorter C–H bonds in cryogenic protein crystal structures than in current AMBER forcefields

    Energy Technology Data Exchange (ETDEWEB)

    Pang, Yuan-Ping, E-mail: pang@mayo.edu

    2015-03-06

    High resolution protein crystal structures resolved with X-ray diffraction data at cryogenic temperature are commonly used as experimental data to refine forcefields and evaluate protein folding simulations. However, it has been unclear hitherto whether the C–H bond lengths in cryogenic protein structures are significantly different from those defined in forcefields to affect protein folding simulations. This article reports the finding that the C–H bonds in high resolution cryogenic protein structures are 10–14% shorter than those defined in current AMBER forcefields, according to 3709 C–H bonds in the cryogenic protein structures with resolutions of 0.62–0.79 Å. Also, 20 all-atom, isothermal–isobaric, 0.5-μs molecular dynamics simulations showed that chignolin folded from a fully-extended backbone formation to the native β-hairpin conformation in the simulations using AMBER forcefield FF12SB at 300 K with an aggregated native state population including standard error of 10 ± 4%. However, the aggregated native state population with standard error reduced to 3 ± 2% in the same simulations except that C–H bonds were shortened by 10–14%. Furthermore, the aggregated native state populations with standard errors increased to 35 ± 3% and 26 ± 3% when using FF12MC, which is based on AMBER forcefield FF99, with and without the shortened C–H bonds, respectively. These results show that the 10–14% bond length differences can significantly affect protein folding simulations and suggest that re-parameterization of C–H bonds according to the cryogenic structures could improve the ability of a forcefield to fold proteins in molecular dynamics simulations. - Highlights: • Cryogenic crystal structures are commonly used in computational studies of proteins. • C–H bonds in the cryogenic structures are shorter than those defined in forcefields. • A survey of 3709 C–H bonds shows that the cryogenic bonds are 10–14% shorter. • The

  20. 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....

  1. Exact ground-state correlation functions of one-dimenisonal strongly correlated electron models with resonating-valence-bond ground state

    International Nuclear Information System (INIS)

    Yamanaka, Masanori; Honjo, Shinsuke; Kohmoto, Mahito

    1996-01-01

    We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing

  2. SOME PROPERTIES OF GEOMETRIC DEA MODELS

    Directory of Open Access Journals (Sweden)

    Ozren Despić

    2013-02-01

    Full Text Available Some specific geometric data envelopment analysis (DEA models are well known to the researchers in DEA through so-called multiplicative or log-linear efficiency models. Valuable properties of these models were noted by several authors but the models still remain somewhat obscure and rarely used in practice. The purpose of this paper is to show from a mathematical perspective where the geometric DEA fits in relation to the classical DEA, and to provide a brief overview of some benefits in using geometric DEA in practice of decision making and/or efficiency measurement.

  3. Lectures on geometrical properties of nuclei

    International Nuclear Information System (INIS)

    Myers, W.D.

    1975-11-01

    Material concerning the geometrical properties of nuclei is drawn from a number of different sources. The leptodermous nature of nuclear density distributions and potential wells is used to draw together the various geometrical properties of these systems and to provide a unified means for their description. Extensive use is made of expansions of radial properties in terms of the surface diffuseness. A strong case is made for the use of convolution as a geometrical ansatz for generating diffuse surface distributions because of the number of simplifications that arise which are of practical importance. 7 figures

  4. 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.

  5. Tensile Bond Strength of Self Adhesive Resin Cement After Various Surface Treatment of Enamel.

    Science.gov (United States)

    Sekhri, Sahil; Mittal, Sanjeev; Garg, Sandeep

    2016-01-01

    In self adhesive resin cements adhesion is achieved to dental surface without surface pre-treatment, and requires only single step application. This makes the luting procedure less technique-sensitive and decreases postoperative sensitivity. The purpose of this study was to evaluate bond strength of self adhesive resin after surface treatment of enamel for bonding base metal alloy. On the labial surface of 64 central incisor rectangular base metal block of dimension 6 mm length, 5mm width and 1 mm height was cemented with RelyX U200 and Maxcem Elite self adhesive cements with and without surface treatment of enamel. Surface treatment of enamel was application of etchant, one step bonding agent and both. Tensile bond strength of specimen was measured with universal testing machine at a cross head speed of 1mm/min. Least tensile bond strength (MPa) was in control group i.e. 1.33 (0.32) & 1.59 (0.299), Highest bond strength observed when enamel treated with both etchant and bonding agent i.e. 2.72 (0.43) & 2.97 (0.19) for Relyx U200 and Elite cement. When alone etchant and bonding agent were applied alone bond strength is 2.19 (0.18) & 2.24 (0.47) for Relyx U200, and 2.38 (0.27) 2.49 (0.16) for Max-cem elite. Mean bond strength was higher in case of Max-cem Elite as compared to RelyX U200 resin cement, although differences were non-significant (p > 0.05). Surface treatment of enamel increases the bond strength of self adhesive resin cement.

  6. Bi-directional ultrasonic wave coupling to FBGs in continuously bonded optical fiber sensing.

    Science.gov (United States)

    Wee, Junghyun; Hackney, Drew; Bradford, Philip; Peters, Kara

    2017-09-01

    Fiber Bragg grating (FBG) sensors are typically spot-bonded onto the surface of a structure to detect ultrasonic waves in laboratory demonstrations. However, to protect the rest of the optical fiber from any environmental damage during real applications, bonding the entire length of fiber, called continuous bonding, is commonly done. In this paper, we investigate the impact of continuously bonding FBGs on the measured Lamb wave signal. In theory, the ultrasonic wave signal can bi-directionally transfer between the optical fiber and the plate at any adhered location, which could potentially produce output signal distortion for the continuous bonding case. Therefore, an experiment is performed to investigate the plate-to-fiber and fiber-to-plate signal transfer, from which the signal coupling coefficient of each case is theoretically estimated based on the experimental data. We demonstrate that the two coupling coefficients are comparable, with the plate-to-fiber case approximately 19% larger than the fiber-to-plate case. Finally, the signal waveform and arrival time of the output FBG responses are compared between the continuous and spot bonding cases. The results indicate that the resulting Lamb wave signal output is only that directly detected at the FBG location; however, a slight difference in signal waveform is observed between the two bonding configurations. This paper demonstrates the practicality of using continuously bonded FBGs for ultrasonic wave detection in structural health monitoring (SHM) applications.

  7. Geometric phases for mixed states during cyclic evolutions

    International Nuclear Information System (INIS)

    Fu Libin; Chen Jingling

    2004-01-01

    The geometric phases of cyclic evolutions for mixed states are discussed in the framework of unitary evolution. A canonical 1-form is defined whose line integral gives the geometric phase, which is gauge invariant. It reduces to the Aharonov and Anandan phase in the pure state case. Our definition is consistent with the phase shift in the proposed experiment (Sjoeqvist et al 2000 Phys. Rev. Lett. 85 2845) for a cyclic evolution if the unitary transformation satisfies the parallel transport condition. A comprehensive geometric interpretation is also given. It shows that the geometric phases for mixed states share the same geometric sense with the pure states

  8. Differential geometric structures

    CERN Document Server

    Poor, Walter A

    2007-01-01

    This introductory text defines geometric structure by specifying parallel transport in an appropriate fiber bundle and focusing on simplest cases of linear parallel transport in a vector bundle. 1981 edition.

  9. CFC/Cu bond damage in actively cooled plasma facing components

    International Nuclear Information System (INIS)

    Schlosser, J; Martin, E; Henninger, C; Boscary, J; Camus, G; Escourbiac, F; Leguillon, D; Missirlian, M; Mitteau, R

    2007-01-01

    Carbon fibre composite (CFC) armours have been successfully used for actively cooled plasma facing components (PFCs) of the Tore Supra (TS) tokamak. They were also selected for the divertor of the stellarator W7-X under construction and for the vertical target of the ITER divertor. In TS and W7-X a flat tile design for heat fluxes of 10 MW m -2 has been chosen. To predict the lifetime of such PFCs, it is necessary to analyse the damage mechanisms and to model the damage propagation when the component is exposed to thermal cycling loads. Work has been performed to identify a constitutive law for the CFC and parameters to model crack propagation from the edge singularity. The aim is to predict damage rates and to propose geometric or material improvements to increase the strength and the lifetime of the interfacial bond. For ITER a tube-in-tile concept (monoblock), designed to sustain heat fluxes up to 20 MW m -2 , has been developed. The optimization of the CFC/Cu bond, proposed for flat tiles, could be adopted for the monoblock concept

  10. 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.

  11. Shear Bond Strengths and Morphological Evaluation of Filled and Unfilled Adhesive Interfaces to Enamel and Dentine

    Science.gov (United States)

    Mortazavi, Vajihesadat; Fathi, Mohammadhosein; Ataei, Ebrahim; Khodaeian, Niloufar; Askari, Navid

    2012-01-01

    In this laboratory study shear bond strengths of three filled and one unfilled adhesive systems to enamel and dentine were compared. Forty-eight extracted intact noncarious human mandibular molars were randomly assigned to two groups of 24 one for bonding to enamel and the other for bonding to dentine. Buccal and lingual surfaces of each tooth were randomly assigned for application of each one of filled (Prime & Bond NT (PBNT), Optibond Solo Plus (OBSP), and Clearfil SE Bond (CSEB)) and unfilled (Single Bond (SB)) adhesive systems (n = 12). A universal resin composite was placed into the translucent plastic cylinders (3 mm in diameter and 2 mm in length) and seated against the enamel and dentine surfaces and polymerized for 40 seconds. Shear bond strength was determined using a universal testing machine, and the results were statistically analyzed using two-way ANOVA, one-way ANOVA, t-test, and Tukey HSD post hoc test with a 5% level of significance.There were no statistically significant differences in bond strength between the adhesive systems in enamel, but CSEB and SB exhibited significantly higher and lower bond strength to dentine, respectively, than the other tested adhesive systems while there were no statistically significant differences between PBNT and OBSP. PMID:23209471

  12. Shear Bond Strengths and Morphological Evaluation of Filled and Unfilled Adhesive Interfaces to Enamel and Dentine

    Directory of Open Access Journals (Sweden)

    Vajihesadat Mortazavi

    2012-01-01

    Full Text Available In this laboratory study shear bond strengths of three filled and one unfilled adhesive systems to enamel and dentine were compared. Forty-eight extracted intact noncarious human mandibular molars were randomly assigned to two groups of 24 one for bonding to enamel and the other for bonding to dentine. Buccal and lingual surfaces of each tooth were randomly assigned for application of each one of filled (Prime & Bond NT (PBNT, Optibond Solo Plus (OBSP, and Clearfil SE Bond (CSEB and unfilled (Single Bond (SB adhesive systems (n=12. A universal resin composite was placed into the translucent plastic cylinders (3 mm in diameter and 2 mm in length and seated against the enamel and dentine surfaces and polymerized for 40 seconds. Shear bond strength was determined using a universal testing machine, and the results were statistically analyzed using two-way ANOVA, one-way ANOVA, t-test, and Tukey HSD post hoc test with a 5% level of significance.There were no statistically significant differences in bond strength between the adhesive systems in enamel, but CSEB and SB exhibited significantly higher and lower bond strength to dentine, respectively, than the other tested adhesive systems while there were no statistically significant differences between PBNT and OBSP.

  13. Geometrical optics and the diffraction phenomenon

    International Nuclear Information System (INIS)

    Timofeev, Aleksandr V

    2005-01-01

    This note outlines the principles of the geometrical optics of inhomogeneous waves whose description necessitates the use of complex values of the wave vector. Generalizing geometrical optics to inhomogeneous waves permits including in its scope the analysis of the diffraction phenomenon. (methodological notes)

  14. Geometric U-folds in four dimensions

    Science.gov (United States)

    Lazaroiu, C. I.; Shahbazi, C. S.

    2018-01-01

    We describe a general construction of geometric U-folds compatible with a non-trivial extension of the global formulation of four-dimensional extended supergravity on a differentiable spin manifold. The topology of geometric U-folds depends on certain flat fiber bundles which encode how supergravity fields are globally glued together. We show that smooth non-trivial U-folds of this type can exist only in theories where both the scalar and space-time manifolds have non-trivial fundamental group and in addition the scalar map of the solution is homotopically non-trivial. Consistency with string theory requires smooth geometric U-folds to be glued using subgroups of the effective discrete U-duality group, implying that the fundamental group of the scalar manifold of such solutions must be a subgroup of the latter. We construct simple examples of geometric U-folds in a generalization of the axion-dilaton model of \

  15. 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.

  16. Forward error correction based on algebraic-geometric theory

    CERN Document Server

    A Alzubi, Jafar; M Chen, Thomas

    2014-01-01

    This book covers the design, construction, and implementation of algebraic-geometric codes from Hermitian curves. Matlab simulations of algebraic-geometric codes and Reed-Solomon codes compare their bit error rate using different modulation schemes over additive white Gaussian noise channel model. Simulation results of Algebraic-geometric codes bit error rate performance using quadrature amplitude modulation (16QAM and 64QAM) are presented for the first time and shown to outperform Reed-Solomon codes at various code rates and channel models. The book proposes algebraic-geometric block turbo codes. It also presents simulation results that show an improved bit error rate performance at the cost of high system complexity due to using algebraic-geometric codes and Chase-Pyndiah’s algorithm simultaneously. The book proposes algebraic-geometric irregular block turbo codes (AG-IBTC) to reduce system complexity. Simulation results for AG-IBTCs are presented for the first time.

  17. 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-...

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

    Energy Technology Data Exchange (ETDEWEB)

    Voroshilov, Ivan, E-mail: Nixon.06@mail.ru; Endzhievskaya, Irina, E-mail: icaend@mail.ru; Vasilovskaya, Nina, E-mail: icaend@mail.ru [FSAEI HVE Siberian Federal University, 82 Svobodny Prospekt, Krasnoyarsk, 660130 (Russian Federation)

    2016-01-15

    We presented a study on the possibility of using the burnt rocks of the Krasnoyarsk Territory for production of chemically-bonded materials in the form of bricks which are so widely used in multistory housing and private house construction. The radiographic analysis of the composition of burnt rock was conducted and a modifier to adjust the composition uniformity was identified. The mixing moisture content was identified and optimal amount at 13-15% was determined. The method of semidry pressing has been chosen. The process of obtaining moldings has been theoretically proved; the advantages of chemically-bonded wall materials compared to ceramic brick were shown. The production of efficient artificial stone based on material burnt rocks, which is comparable with conventionally effective ceramic materials or effective with cell tile was proved, the density of the burned clay-based cell tile makes up to 1630-1785 kg \\ m{sup 3}, with compressive strength of 13.6-20.0 MPa depending on the compression ratio and cement consumption, frost resistance index is F50, and the thermal conductivity in the masonry is λ = 0,459-0,546 W \\ m {sup *} °C. The clear geometric dimensions of pressed products allow the use of the chemically-bonded brick based on burnt clay as a facing brick.

  19. Effect of geometric factors on the energy performance of high-rise office towers in Tianjin, China

    OpenAIRE

    Liu, Li; Wu, Di; Li, Xiaojun; Hou, Shanshan; Liu, Conghong; Jones, Phillip John

    2017-01-01

    To improve energy efficiency of office buildings in Tianjin, we select a prototypical high-rise office tower as an example and focus on the effect of geometric factors on building energy performance. These factors include the orientation, plane shape, floor area, plane shape factor (the ratio of the plane length to the plane width, only as regards to a rectangle-shaped plane), floor height, floor number and window-to-wall ratio. The simulation is performed in DesignBuilder, which integrates a...

  20. Refined geometric transition and qq-characters

    Science.gov (United States)

    Kimura, Taro; Mori, Hironori; Sugimoto, Yuji

    2018-01-01

    We show the refinement of the prescription for the geometric transition in the refined topological string theory and, as its application, discuss a possibility to describe qq-characters from the string theory point of view. Though the suggested way to operate the refined geometric transition has passed through several checks, it is additionally found in this paper that the presence of the preferred direction brings a nontrivial effect. We provide the modified formula involving this point. We then apply our prescription of the refined geometric transition to proposing the stringy description of doubly quantized Seiberg-Witten curves called qq-characters in certain cases.

  1. Chemical bonding in Tl cuprates studied by x-ray photoemission

    International Nuclear Information System (INIS)

    Vasquez, R.P.; Siegal, M.P.; Overmyer, D.L.; Ren, Z.F.; Lao, J.Y.; Wang, J.H.

    1999-01-01

    Epitaxial thin films of the Tl cuprate superconductors Tl 2 Ba 2 CaCu 2 O 8 , Tl 2 Ba 2 Ca 2 Cu 3 O 10 , and Tl 0.78 Bi 0.22 Ba 0.4 Sr 1.6 Ca 2 Cu 3 O 9-δ are studied with x-ray photoemission spectroscopy. These data, together with previous measurements in this lab of Tl 2 Ba 2 CuO 6+δ and TlBa 2 CaCu 2 O 7-δ , comprise a comprehensive data set for a comparative study of Tl cuprates with a range of chemical and electronic properties. In the Cu 2p spectra, a larger energy separation between the satellite and main peaks (E s -E m ) and a lower intensity ratio (I s /I m ) are found to correlate with higher values of T c . Analysis of these spectra within a simple configuration interaction model suggests that higher values of T c are related to low values of the O 2p→Cu 3d charge transfer energy. In the O 1s region, a smaller bond length between Ba and Cu-O planar oxygen is found to correlate with a lower binding energy for the signal associated with Cu-O bonding, most likely resulting from the increased polarization screening by Ba 2+ ions. For samples near optimum doping, maximum T c is observed to occur when the Tl 4f 7/2 binding energy is near 117.9 eV, which is near the middle of the range of values observed for Tl cuprates. Higher Tl 4f 7/2 binding energies, corresponding to formal oxidation states nearer Tl 1+ , are also found to correlate with longer bond lengths between Ba and Tl-O planar oxygen, and with higher binding energies of the O 1s signal associated with Tl-O bonding. copyright 1999 The American Physical Society

  2. Bond behavior between CFRP sheet and concrete. Part 2. Improvement of bond strength by out-of plane confinement; CFRP sheet to concrete no fuchaku kyodo (2). Mengai kosoku ni yoru fuchaku tairyoku no kaizen

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Y.; Kimura, K.; Kobatake, Y. [Obayashigumi Research Inst., Tokyo (Japan)

    1998-07-30

    Behavior of phase at the bond interface between CFRP sheet and concrete is modeled basing on the result of anchoring experiment, and specimens are subjected to finite element analysis to investigate necessary confining stress and anchoring length. Improvement of bonding strength is confirmed by providing lateral sheet for anchoring on the sheet bonded on concrete. The out-of-plane stress acted on the sheet and the out-of-plane displacement during confinement in the experiment are estimated as average 0.5MPa and 0.16mm, respectively. Providing appropriate angle to a two-node joint and setting proper stress/deformation relation of springs crossing each other, the behavior of the phase at the bond interface subjected to out-of-plane confinement is modeled. The maximum bond stress is improved from 4.56MPa to 5.10MPa, and the area where the bond stress becomes larger than 4.56MPa increases from 25mm to 30mm. To anchor the sheet employed in this experiment, larger than 30mm out-of-plane confining stress of 0.5MPa must be provided in the direction of fiber. 16 refs., 17 figs., (plus 1 appended fig.), 3 tabs.

  3. The perception of geometrical structure from congruence

    Science.gov (United States)

    Lappin, Joseph S.; Wason, Thomas D.

    1989-01-01

    The principle function of vision is to measure the environment. As demonstrated by the coordination of motor actions with the positions and trajectories of moving objects in cluttered environments and by rapid recognition of solid objects in varying contexts from changing perspectives, vision provides real-time information about the geometrical structure and location of environmental objects and events. The geometric information provided by 2-D spatial displays is examined. It is proposed that the geometry of this information is best understood not within the traditional framework of perspective trigonometry, but in terms of the structure of qualitative relations defined by congruences among intrinsic geometric relations in images of surfaces. The basic concepts of this geometrical theory are outlined.

  4. Standard and inverse bond percolation of straight rigid rods on square lattices

    Science.gov (United States)

    Ramirez, L. S.; Centres, P. M.; Ramirez-Pastor, A. J.

    2018-04-01

    Numerical simulations and finite-size scaling analysis have been carried out to study standard and inverse bond percolation of straight rigid rods on square lattices. In the case of standard percolation, the lattice is initially empty. Then, linear bond k -mers (sets of k linear nearest-neighbor bonds) are randomly and sequentially deposited on the lattice. Jamming coverage pj ,k and percolation threshold pc ,k are determined for a wide range of k (1 ≤k ≤120 ). pj ,k and pc ,k exhibit a decreasing behavior with increasing k , pj ,k →∞=0.7476 (1 ) and pc ,k →∞=0.0033 (9 ) being the limit values for large k -mer sizes. pj ,k is always greater than pc ,k, and consequently, the percolation phase transition occurs for all values of k . In the case of inverse percolation, the process starts with an initial configuration where all lattice bonds are occupied and, given that periodic boundary conditions are used, the opposite sides of the lattice are connected by nearest-neighbor occupied bonds. Then, the system is diluted by randomly removing linear bond k -mers from the lattice. The central idea here is based on finding the maximum concentration of occupied bonds (minimum concentration of empty bonds) for which connectivity disappears. This particular value of concentration is called the inverse percolation threshold pc,k i, and determines a geometrical phase transition in the system. On the other hand, the inverse jamming coverage pj,k i is the coverage of the limit state, in which no more objects can be removed from the lattice due to the absence of linear clusters of nearest-neighbor bonds of appropriate size. It is easy to understand that pj,k i=1 -pj ,k . The obtained results for pc,k i show that the inverse percolation threshold is a decreasing function of k in the range 1 ≤k ≤18 . For k >18 , all jammed configurations are percolating states, and consequently, there is no nonpercolating phase. In other words, the lattice remains connected even when

  5. Optimization of the geometrical stability in square ring laser gyroscopes

    International Nuclear Information System (INIS)

    Santagata, R; Beghi, A; Cuccato, D; Belfi, J; Beverini, N; Virgilio, A Di; Ortolan, A; Porzio, A; Solimeno, S

    2015-01-01

    Ultra-sensitive ring laser gyroscopes are regarded as potential detectors of the general relativistic frame-dragging effect due to the rotation of the Earth. Our project for this goal is called GINGER (gyroscopes in general relativity), and consists of a ground-based triaxial array of ring lasers aimed at measuring the rotation rate of the Earth with an accuracy of 10 −14 rad s −1 . Such an ambitious goal is now within reach, as large-area ring lasers are very close to the required sensitivity and stability. However, demanding constraints on the geometrical stability of the optical path of the laser inside the ring cavity are required. Thus, we have begun a detailed study of the geometry of an optical cavity in order to find a control strategy for its geometry that could meet the specifications of the GINGER project. As the cavity perimeter has a stationary point for the square configuration, we identify a set of transformations on the mirror positions that allows us to adjust the laser beam steering to the shape of a square. We show that the geometrical stability of a square cavity strongly increases by implementing a suitable system to measure the mirror distances, and that the geometry stabilization can be achieved by measuring the absolute lengths of the two diagonals and the perimeter of the ring. (paper)

  6. Simulating geometrically complex blast scenarios

    Directory of Open Access Journals (Sweden)

    Ian G. Cullis

    2016-04-01

    Full Text Available The effects of blast waves generated by energetic and non-energetic sources are of continuing interest to the ballistics research community. Modern conflicts are increasingly characterised by asymmetric urban warfare, with improvised explosive devices (IEDs often playing a dominant role on the one hand and an armed forces requirement for minimal collateral effects from their weapons on the other. These problems are characterised by disparate length- and time-scales and may also be governed by complex physics. There is thus an increasing need to be able to rapidly assess and accurately predict the effects of energetic blast in topologically complex scenarios. To this end, this paper presents a new QinetiQ-developed advanced computational package called EAGLE-Blast, which is capable of accurately resolving the generation, propagation and interaction of blast waves around geometrically complex shapes such as vehicles and buildings. After a brief description of the numerical methodology, various blast scenario simulations are described and the results compared with experimental data to demonstrate the validation of the scheme and its ability to describe these complex scenarios accurately and efficiently. The paper concludes with a brief discussion on the use of the code in supporting the development of algorithms for fast running engineering models.

  7. Copper wire bonding

    CERN Document Server

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

    2014-01-01

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

  8. From the geometric quantization to conformal field theory

    International Nuclear Information System (INIS)

    Alekseev, A.; Shatashvili, S.

    1990-01-01

    Investigation of 2d conformal field theory in terms of geometric quantization is given. We quantize the so-called model space of the compact Lie group, Virasoro group and Kac-Moody group. In particular, we give a geometrical interpretation of the Virasoro discrete series and explain that this type of geometric quantization reproduces the chiral part of CFT (minimal models, 2d-gravity, WZNW theory). In the appendix we discuss the relation between classical (constant) r-matrices and this geometrical approach. (orig.)

  9. Geometric inequalities methods of proving

    CERN Document Server

    Sedrakyan, Hayk

    2017-01-01

    This unique collection of new and classical problems provides full coverage of geometric inequalities. Many of the 1,000 exercises are presented with detailed author-prepared-solutions, developing creativity and an arsenal of new approaches for solving mathematical problems. This book can serve teachers, high-school students, and mathematical competitors. It may also be used as supplemental reading, providing readers with new and classical methods for proving geometric inequalities. .

  10. Microshear bond strength of preheated silorane- and methacrylate-based composite resins to dentin.

    Science.gov (United States)

    Demirbuga, Sezer; Ucar, Faruk Izzet; Cayabatmaz, Muhammed; Zorba, Yahya Orcun; Cantekin, Kenan; Topçuoğlu, Hüseyin Sinan; Kilinc, Halil Ibrahim

    2016-01-01

    The aim of this study was to investigate the effect of preheating on microshear bond strength (MSBS) of silorane and methacrylate-based composite resins to human dentin. The teeth were randomly divided into three main groups: (1) composite resins were heated upto 68 °C; (2) cooled to 4 °C; and (3) control [room temperature (RT)]. Each group was then randomly subdivided into four subgroups according to adhesive system used [Solobond M (Voco), All Bond SE (Bisco), Clearfil SE Bond (CSE) (Kuraray), Silorane adhesive system (SAS) (3M ESPE)]. Resin composite cylinders were formed (0.9 mm diameter × 0.7 mm length) and MSBS of each specimen was tested. The preheated groups exhibited the highest MSBS (p composite resins may be an alternative way to increase the MSBS of composites on dentin. © Wiley Periodicals, Inc.

  11. Development of the Heated Length Correction Factor

    International Nuclear Information System (INIS)

    Park, Ho-Young; Kim, Kang-Hoon; Nahm, Kee-Yil; Jung, Yil-Sup; Park, Eung-Jun

    2008-01-01

    The Critical Heat Flux (CHF) on a nuclear fuel is defined by the function of flow channel geometry and flow condition. According to the selection of the explanatory variable, there are three hypotheses to explain CHF at uniformly heated vertical rod (inlet condition hypothesis, exit condition hypothesis, local condition hypothesis). For inlet condition hypothesis, CHF is characterized by function of system pressure, rod diameter, rod length, mass flow and inlet subcooling. For exit condition hypothesis, exit quality substitutes for inlet subcooling. Generally the heated length effect on CHF in exit condition hypothesis is smaller than that of other variables. Heated length is usually excluded in local condition hypothesis to describe the CHF with only local fluid conditions. Most of commercial plants currently use the empirical CHF correlation based on local condition hypothesis. Empirical CHF correlation is developed by the method of fitting the selected sensitive local variables to CHF test data using the multiple non-linear regression. Because this kind of method can not explain physical meaning, it is difficult to reflect the proper effect of complex geometry. So the recent CHF correlation development strategy of nuclear fuel vendor is making the basic CHF correlation which consists of basic flow variables (local fluid conditions) at first, and then the geometrical correction factors are compensated additionally. Because the functional forms of correction factors are determined from the independent test data which represent the corresponding geometry separately, it can be applied to other CHF correlation directly only with minor coefficient modification

  12. Bonding and vibrational dynamics of a large π-conjugated molecule on a metal surface

    International Nuclear Information System (INIS)

    Temirov, R; Soubatch, S; Lassise, A; Tautz, F S

    2008-01-01

    The interplay between the substrate bonding of a large π-conjugated semiconductor molecule and the dynamical properties of the metal-organic interface is studied, employing the prototypical PTCDA/Ag(111) monolayer as an example. Both the coupling of molecular vibrations to the electron-hole-pair continuum of the metal surface and the inelastic scattering of tunnelling electrons by the molecular vibrations on their passage through the molecule are considered. The results of both types of experiment are consistent with the findings of measurements which probe the geometric and electronic structure of the adsorbate-substrate complex directly; generally speaking, they can be understood in the framework of standard theories for the electron-vibron coupling. While the experiments reported here in fact provide additional qualitative insights into the substrate bonding of our π-conjugated model molecule, their detailed quantitative understanding would require a full calculation of the dynamical interface properties, which is currently not available

  13. Improving the Bond Strength of Rice Husk Ash Concrete by Incorporating Polymer: A New Approach

    Directory of Open Access Journals (Sweden)

    D. K. Bangwar

    2018-02-01

    Full Text Available This paper gives an insight of how to improve the bond strength of cement in which concrete is replaced with rice husk ash. A concrete mix was prepared and was used in different types of mixes i.e. Control Mix, 10% cement substituted concrete with rice husk ash and polymer modified concrete by incorporation different dosages of polymer in the 10% cement substituted concrete. A bar of 12mm diameter, 300mm in length was placed in the center of the cylindrical specimens for pull out test. It was observed that the bond strength between concrete and steel decreases with the replacement of cement with ash, conversely the bond strength improves with the addition of polymer dosages.

  14. Mechanical and geometric controls on the structural evolution of pit crater and caldera subsidence

    Science.gov (United States)

    Holohan, E. P.; SchöPfer, M. P. J.; Walsh, J. J.

    2011-07-01

    Pit craters and calderas are volcanic depressions produced by subsidence of a magma reservoir roof. To identify how geometric and mechanical factors may influence the structural evolution of this subsidence, we used two-dimensional distinct element method numerical models. The reservoir host rock was represented as an assemblage of bonded circular particles that interact according to elastic-frictional laws. Varying particle and bond properties produced a range of bulk material properties characteristic of natural rock masses. Fracturing results when bonds break, once their shear or tensile strength is exceeded. The magma reservoir was represented as a region of nonbonded low-friction particles. Withdrawal of magma was simulated by incrementally reducing the area of the reservoir particles. Resultant gravity-driven failure and subsidence of the reservoir roof were explicitly replicated. Interaction of the roof's strength, Young's modulus, thickness/diameter ratio (T/D), and the reservoir's shape yields a variety of model structures and subsidence styles. In conceptual terms, four end-member subsidence styles developed: (1) "central sagging" favored by low strength and low T/D; (2) "central snapping" favored by high strength, low T/D, and a sill-like reservoir shape; (3) "single central block" favored by low to intermediate strength, high Young's modulus, and intermediate T/D; and (4) "multiple central blocks" favored by high strength, low Young's modulus, and high T/D. Most model realizations incorporated some combination of each style, however. The models provide a geomechanical framework for understanding natural pit crater or caldera structures, as at Nindiri (Nicaragua), Fernandina (Galapagos), Dolomieu (La Reunion), and Miyakejima (Japan).

  15. Tensile Bond Strength of Self Adhesive Resin Cement After Various Surface Treatment of Enamel

    Science.gov (United States)

    Sekhri, Sahil; Garg, Sandeep

    2016-01-01

    Introduction In self adhesive resin cements adhesion is achieved to dental surface without surface pre-treatment, and requires only single step application. This makes the luting procedure less technique-sensitive and decreases postoperative sensitivity. Aim The purpose of this study was to evaluate bond strength of self adhesive resin after surface treatment of enamel for bonding base metal alloy. Materials and Methods On the labial surface of 64 central incisor rectangular base metal block of dimension 6 mm length, 5mm width and 1 mm height was cemented with RelyX U200 and Maxcem Elite self adhesive cements with and without surface treatment of enamel. Surface treatment of enamel was application of etchant, one step bonding agent and both. Tensile bond strength of specimen was measured with universal testing machine at a cross head speed of 1mm/min. Results Least tensile bond strength (MPa) was in control group i.e. 1.33 (0.32) & 1.59 (0.299), Highest bond strength observed when enamel treated with both etchant and bonding agent i.e. 2.72 (0.43) & 2.97 (0.19) for Relyx U200 and Elite cement. When alone etchant and bonding agent were applied alone bond strength is 2.19 (0.18) & 2.24 (0.47) for Relyx U200, and 2.38 (0.27) 2.49 (0.16) for Max-cem elite. Mean bond strength was higher in case of Max-cem Elite as compared to RelyX U200 resin cement, although differences were non–significant (p > 0.05). Conclusion Surface treatment of enamel increases the bond strength of self adhesive resin cement. PMID:26894165

  16. Geometric group theory an introduction

    CERN Document Server

    Löh, Clara

    2017-01-01

    Inspired by classical geometry, geometric group theory has in turn provided a variety of applications to geometry, topology, group theory, number theory and graph theory. This carefully written textbook provides a rigorous introduction to this rapidly evolving field whose methods have proven to be powerful tools in neighbouring fields such as geometric topology. Geometric group theory is the study of finitely generated groups via the geometry of their associated Cayley graphs. It turns out that the essence of the geometry of such groups is captured in the key notion of quasi-isometry, a large-scale version of isometry whose invariants include growth types, curvature conditions, boundary constructions, and amenability. This book covers the foundations of quasi-geometry of groups at an advanced undergraduate level. The subject is illustrated by many elementary examples, outlooks on applications, as well as an extensive collection of exercises.

  17. Geometric procedures for civil engineers

    CERN Document Server

    Tonias, Elias C

    2016-01-01

    This book provides a multitude of geometric constructions usually encountered in civil engineering and surveying practice.  A detailed geometric solution is provided to each construction as well as a step-by-step set of programming instructions for incorporation into a computing system. The volume is comprised of 12 chapters and appendices that may be grouped in three major parts: the first is intended for those who love geometry for its own sake and its evolution through the ages, in general, and, more specifically, with the introduction of the computer. The second section addresses geometric features used in the book and provides support procedures used by the constructions presented. The remaining chapters and the appendices contain the various constructions. The volume is ideal for engineering practitioners in civil and construction engineering and allied areas.

  18. 5th Dagstuhl Seminar on Geometric Modelling

    CERN Document Server

    Brunnett, Guido; Farin, Gerald; Goldman, Ron

    2004-01-01

    In 19 articles presented by leading experts in the field of geometric modelling the state-of-the-art on representing, modeling, and analyzing curves, surfaces as well as other 3-dimensional geometry is given. The range of applications include CAD/CAM-systems, computer graphics, scientific visualization, virtual reality, simulation and medical imaging. The content of this book is based on selected lectures given at a workshop held at IBFI Schloss Dagstuhl, Germany. Topics treated are: – curve and surface modelling – non-manifold modelling in CAD – multiresolution analysis of complex geometric models – surface reconstruction – variational design – computational geometry of curves and surfaces – 3D meshing – geometric modelling for scientific visualization – geometric models for biomedical applications

  19. Fatigue Crack Length Sizing Using a Novel Flexible Eddy Current Sensor Array

    Directory of Open Access Journals (Sweden)

    Ruifang Xie

    2015-12-01

    Full Text Available The eddy current probe, which is flexible, array typed, highly sensitive and capable of quantitative inspection is one practical requirement in nondestructive testing and also a research hotspot. A novel flexible planar eddy current sensor array for the inspection of microcrack presentation in critical parts of airplanes is developed in this paper. Both exciting and sensing coils are etched on polyimide films using a flexible printed circuit board technique, thus conforming the sensor to complex geometric structures. In order to serve the needs of condition-based maintenance (CBM, the proposed sensor array is comprised of 64 elements. Its spatial resolution is only 0.8 mm, and it is not only sensitive to shallow microcracks, but also capable of sizing the length of fatigue cracks. The details and advantages of our sensor design are introduced. The working principal and the crack responses are analyzed by finite element simulation, with which a crack length sizing algorithm is proposed. Experiments based on standard specimens are implemented to verify the validity of our simulation and the efficiency of the crack length sizing algorithm. Experimental results show that the sensor array is sensitive to microcracks, and is capable of crack length sizing with an accuracy within ±0.2 mm.

  20. Geometrical scaling, furry branching and minijets

    International Nuclear Information System (INIS)

    Hwa, R.C.

    1988-01-01

    Scaling properties and their violations in hadronic collisions are discussed in the framework of the geometrical branching model. Geometrical scaling supplemented by Furry branching characterizes the soft component, while the production of jets specifies the hard component. Many features of multiparticle production processes are well described by this model. 21 refs

  1. Bond Issues.

    Science.gov (United States)

    Pollack, Rachel H.

    2000-01-01

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

  2. Illusions in the spatial sense of the eye: geometrical-optical illusions and the neural representation of space.

    Science.gov (United States)

    Westheimer, Gerald

    2008-09-01

    Differences between the geometrical properties of simple configurations and their visual percept are called geometrical-optical illusions. They can be differentiated from illusions in the brightness or color domains, from ambiguous figures and impossible objects, from trompe l'oeil and perspective drawing with perfectly valid views, and from illusory contours. They were discovered independently by several scientists in a short time span in the 1850's. The clear distinction between object and visual space that they imply allows the question to be raised whether the transformation between the two spaces can be productively investigated in terms of differential geometry and metrical properties. Perceptual insight and psychophysical research prepares the ground for investigation of the neural representation of space but, because visual attributes are processed separately in parallel, one looks in vain for a neural map that is isomorphic with object space or even with individual forms it contains. Geometrical-optical illusions help reveal parsing rules for sensory signals by showing how conflicts are resolved when there is mismatch in the output of the processing modules for various primitives as a perceptual pattern's unitary structure is assembled. They point to a hierarchical ordering of spatial primitives: cardinal directions and explicit contours predominate over oblique orientation and implicit contours (Poggendorff illusion); rectilinearity yields to continuity (Hering illusion), point position and line length to contour orientation (Ponzo). Hence the geometrical-optical illusions show promise as analytical tools in unraveling neural processing in vision.

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

    International Nuclear Information System (INIS)

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

    2003-01-01

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

  4. Halocarbons as hydrogen bond acceptors: a spectroscopic study of haloethylbenzenes (PhCH2CH2X, X = F, Cl, Br) and their hydrate clusters.

    Science.gov (United States)

    Robertson, Patrick A; Villani, Luigi; Dissanayake, Uresha L M; Duncan, Luke F; Abbott, Belinda M; Wilson, David J D; Robertson, Evan G

    2018-03-28

    The electronic spectra of 2-bromoethylbenzene and its chloro and fluoro analogues have been recorded by resonant two-photon ionisation (R2PI) spectroscopy. Anti and gauche conformers have been assigned by rotational band contour analysis and IR-UV ion depletion spectroscopy in the CH region. Hydrate clusters of the anti conformers have also been observed, allowing the role of halocarbons as hydrogen bond acceptors to be examined in this context. The donor OH stretch of water bound to chlorine is red-shifted by 36 cm -1 , or 39 cm -1 in the case of bromine. Although classed as weak H-bond acceptors, halocarbons are favourable acceptor sites compared to π systems. Fluorine stands out as the weakest H-bond acceptor amongst the halogens. Chlorine and bromine are also weak H-bond acceptors, but allow for more geometric lability, facilitating complimentary secondary interactions within the host molecule. Ab initio and DFT quantum chemical calculations, both harmonic and anharmonic, aid the structural assignments and analysis.

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

    International Nuclear Information System (INIS)

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

    1978-01-01

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

  6. Waterborne polyurethane single-ion electrolyte from aliphatic diisocyanate and various molecular length of polyethylene glycol

    Directory of Open Access Journals (Sweden)

    2007-03-01

    Full Text Available The waterborne polyurethane (WPU dispersions from the reaction of cycloaliphatic diisocyanates [4,4’-methylenebis(cyclohexyl isocyanate (H12MDI and isophorone diisocyanate (IPDI] and polyethylene glycol (PEG with various molecular lengths were synthesized using our modified acetone process. Differetial scanning calorimeter (DSC and Fourier transform infrared spectroscopy (FTIR were utilized to characterize WPU films for the behavior of their crystallinity and H-bonding of WPU films. The Tg value of WPU increases with increasing the molecular length of PEG, whereas the Tm of WPU decreases with increasing PEG length. Alternating current (AC impedance experiments were performed to determine the ionic conductivities of WPU films. The WPU gel electrolytes exhibits an ionic conductivity as high as ~ 10-5 S/cm at room temperature.

  7. The effect of allometric growth on morphometric traits of wolf (Canis lupus using geometric truss

    Directory of Open Access Journals (Sweden)

    Rasoul Khosravi

    2012-12-01

    Full Text Available Iranian wolf is found in different habitats of Iran and possesses different morphological characteristics with respect to its cranium shape based on its distribution. This study was conducted to investigate the allometric growth and geometric changes of cranium in relation to its growth .A total of 35 skulls were collected from different regions and divided into two groups (adult and subadult. Seventeen angles that were drown by joining the measuring points on the whole, neurocranium, and viscerocranium. The correlation between skull index and angle measurements were analyzed in three categories. The decreasing of angles among dorsal face point on the external occipital crest, junction on the median plane of the right and left nasofrontal sutures, the most lateral point of the zygomatic arch and anterior end of the interincisive suture located between the roots of the upper central incisor teeth showed width of the skull increased more than the skull length with age, therefore, skull index increased with age. Results of geometry surveys showed that cranial width did not increase as much compared to the length of neurocranium length. Therefore, the angles of this section increased with age. Also, viscerocranium width increased more than viscerocranium length and the skull became widened with age.

  8. Identification and H(D)-bond energies of C-H(D)Cl interactions in chloride-haloalkane clusters: a combined X-ray crystallographic, spectroscopic, and theoretical study.

    Science.gov (United States)

    Serebryanskaya, Tatiyana V; Novikov, Alexander S; Gushchin, Pavel V; Haukka, Matti; Asfin, Ruslan E; Tolstoy, Peter M; Kukushkin, Vadim Yu

    2016-05-18

    The cationic (1,3,5-triazapentadiene)Pt(II) complex [Pt{NH[double bond, length as m-dash]C(N(CH2)5)N(Ph)C(NH2)[double bond, length as m-dash]NPh}2]Cl2 ([]Cl2) was crystallized from four haloalkane solvents giving [][Cl2(CDCl3)4], [][Cl2(CHBr3)4], [][Cl2(CH2Cl2)2], and [][Cl2(C2H4Cl2)2] solvates that were studied by X-ray diffraction. In the crystal structures of [][Cl2(CDCl3)4] and [][Cl2(CHBr3)4], the Cl(-) ion interacts with two haloform molecules via C-DCl(-) and C-HCl(-) contacts, thus forming the negatively charged isostructural clusters [Cl(CDCl3)2](-) and [Cl(CHBr3)2](-). In the structures of [][Cl2(CH2Cl2)2] and [][Cl2(C2H4Cl2)2], cations [](2+) are linked to a 3D-network by a system of H-bondings including one formed by each Cl(-) ion with CH2Cl2 or C2H4Cl2 molecules. The lengths and energies of these H-bonds in the chloride-haloalkane clusters were analyzed by DFT calculations (M06 functional) including AIM analysis. The crystal packing noticeably affected the geometry of the clusters, and energy of C-HCl(-) hydrogen bonds ranged from 1 to 6 kcal mol(-1). An exponential correlation (R(2) > 0.98) between the calculated Cl(-)H distances and the energies of the corresponding contacts was found and used to calculate hydrogen bond energies from the experimental Cl(-)H distances. Predicted energy values (3.3-3.9 kcal mol(-1) for the [Cl(CHCl3)2](-) cluster) are in a reasonable agreement with the energy of the Cl3C-HCl(-) bond estimated using ATRFTIR spectroscopy (2.7 kcal mol(-1)).

  9. Chemical bond fundamental aspects of chemical bonding

    CERN Document Server

    Frenking, Gernot

    2014-01-01

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

  10. Geometric integrator for simulations in the canonical ensemble

    Energy Technology Data Exchange (ETDEWEB)

    Tapias, Diego, E-mail: diego.tapias@nucleares.unam.mx [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Ciudad de México 04510 (Mexico); Sanders, David P., E-mail: dpsanders@ciencias.unam.mx [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, Ciudad de México 04510 (Mexico); Computer Science and Artificial Intelligence Laboratory, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139 (United States); Bravetti, Alessandro, E-mail: alessandro.bravetti@iimas.unam.mx [Instituto de Investigaciones en Matemáticas Aplicadas y en Sistemas, Universidad Nacional Autónoma de México, Ciudad Universitaria, Ciudad de México 04510 (Mexico)

    2016-08-28

    We introduce a geometric integrator for molecular dynamics simulations of physical systems in the canonical ensemble that preserves the invariant distribution in equations arising from the density dynamics algorithm, with any possible type of thermostat. Our integrator thus constitutes a unified framework that allows the study and comparison of different thermostats and of their influence on the equilibrium and non-equilibrium (thermo-)dynamic properties of a system. To show the validity and the generality of the integrator, we implement it with a second-order, time-reversible method and apply it to the simulation of a Lennard-Jones system with three different thermostats, obtaining good conservation of the geometrical properties and recovering the expected thermodynamic results. Moreover, to show the advantage of our geometric integrator over a non-geometric one, we compare the results with those obtained by using the non-geometric Gear integrator, which is frequently used to perform simulations in the canonical ensemble. The non-geometric integrator induces a drift in the invariant quantity, while our integrator has no such drift, thus ensuring that the system is effectively sampling the correct ensemble.

  11. Geometric integrator for simulations in the canonical ensemble

    International Nuclear Information System (INIS)

    Tapias, Diego; Sanders, David P.; Bravetti, Alessandro

    2016-01-01

    We introduce a geometric integrator for molecular dynamics simulations of physical systems in the canonical ensemble that preserves the invariant distribution in equations arising from the density dynamics algorithm, with any possible type of thermostat. Our integrator thus constitutes a unified framework that allows the study and comparison of different thermostats and of their influence on the equilibrium and non-equilibrium (thermo-)dynamic properties of a system. To show the validity and the generality of the integrator, we implement it with a second-order, time-reversible method and apply it to the simulation of a Lennard-Jones system with three different thermostats, obtaining good conservation of the geometrical properties and recovering the expected thermodynamic results. Moreover, to show the advantage of our geometric integrator over a non-geometric one, we compare the results with those obtained by using the non-geometric Gear integrator, which is frequently used to perform simulations in the canonical ensemble. The non-geometric integrator induces a drift in the invariant quantity, while our integrator has no such drift, thus ensuring that the system is effectively sampling the correct ensemble.

  12. Failure characteristics and mechanisms of EB-PVD TBCs with Pt-modified NiAl bond coats

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Le; Mukherjee, Sriparna; Huang, Ke; Park, Young Whan; Sohn, Yongho, E-mail: Yongho.Sohn@ucf.edu

    2015-06-18

    Microstructural evolution and failure characteristics/mechanisms were investigated for thermal barrier coatings that consist of electron beam physical vapor deposited ZrO{sub 2}−8 wt% Y{sub 2}O{sub 3} (YSZ) topcoat, Pt-modified nickel aluminide, (Ni,Pt)Al bond coat, and CMSX-4 superalloy substrate with furnace cycling at 1100 °C with 1-h dwell. Photo stimulated luminescence spectroscopy, scanning electron microscopy equipped with X-ray energy dispersive spectroscopy and transmission electron microscopy were employed to examine the residual stress of the thermally grown oxide (TGO) and microstructural changes. For comparison, (Ni,Pt)Al bond coat on CMSX-4 without the YSZ topcoat was also characterized. The TGO grew faster for the YSZ-coated (Ni,Pt)Al bond coat than the (Ni,Pt)Al coating without the YSZ topcoat. Correspondingly, the β-to-γ′/martensite formation in the (Ni,Pt)Al bond coat occurred faster on the YSZ-coated (Ni,Pt)Al bond coat. However the rumpling occurred much faster and with larger amplitude on the (Ni,Pt)Al coating without the YSZ topcoat. Still, the rumpling at the TGO/bond coat interface caused crack initiation as early as 10 thermal cycles, decohesion at the YSZ/TGO interface, and eventual spallation failure primarily through the TGO/bond coat interface. The magnitude of compressive residual stress in the TGO showed an initial increase up to 3−4 GPa followed by a gradual decrease. The rate of stress relaxation was much quicker for the TGO scale without the YSZ topcoat with distinctive relief corresponding to the cracking at the top of geometrical ridges associated with the (Ni,Pt)Al bond coat. The maximum elastic energy for the TGO scale was estimated at 90 J/m{sup 2} at 50% of its lifetime (N{sub f}=545 cycles). The YSZ presence/adhesion to the TGO scale is emphasized to minimize the undulation of the TGO/bond coat interface, i.e., decohesion at the YSZ/TGO scale accelerates the rumpling and crack-coalescence at the TGO/bond coat

  13. Wire bonding in microelectronics

    CERN Document Server

    Harman, George G

    2010-01-01

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

  14. Geometric Liouville gravity

    International Nuclear Information System (INIS)

    La, H.

    1992-01-01

    A new geometric formulation of Liouville gravity based on the area preserving diffeo-morphism is given and a possible alternative to reinterpret Liouville gravity is suggested, namely, a scalar field coupled to two-dimensional gravity with a curvature constraint

  15. Geometric phase topology in weak measurement

    Science.gov (United States)

    Samlan, C. T.; Viswanathan, Nirmal K.

    2017-12-01

    The geometric phase visualization proposed by Bhandari (R Bhandari 1997 Phys. Rep. 281 1-64) in the ellipticity-ellipse orientation basis of the polarization ellipse of light is implemented to understand the geometric aspects of weak measurement. The weak interaction of a pre-selected state, acheived via spin-Hall effect of light (SHEL), results in a spread in the polarization ellipticity (η) or ellipse orientation (χ) depending on the resulting spatial or angular shift, respectively. The post-selection leads to the projection of the η spread in the complementary χ basis results in the appearance of a geometric phase with helical phase topology in the η - χ parameter space. By representing the weak measurement on the Poincaré sphere and using Jones calculus, the complex weak value and the geometric phase topology are obtained. This deeper understanding of the weak measurement process enabled us to explore the techniques’ capabilities maximally, as demonstrated via SHEL in two examples—external reflection at glass-air interface and transmission through a tilted half-wave plate.

  16. Geometric statistical inference

    International Nuclear Information System (INIS)

    Periwal, Vipul

    1999-01-01

    A reparametrization-covariant formulation of the inverse problem of probability is explicitly solved for finite sample sizes. The inferred distribution is explicitly continuous for finite sample size. A geometric solution of the statistical inference problem in higher dimensions is outlined

  17. Analysis of factors influencing the bond strength in roll bonding processes

    Science.gov (United States)

    Khaledi, Kavan; Wulfinghoff, Stephan; Reese, Stefanie

    2018-05-01

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

  18. The representations of Lie groups and geometric quantizations

    International Nuclear Information System (INIS)

    Zhao Qiang

    1998-01-01

    In this paper we discuss the relation between representations of Lie groups and geometric quantizations. A series of representations of Lie groups are constructed by geometric quantization of coadjoint orbits. Particularly, all representations of compact Lie groups, holomorphic discrete series of representations and spherical representations of reductive Lie groups are constructed by geometric quantizations of elliptic and hyperbolic coadjoint orbits. (orig.)

  19. Nonadiabatic geometrical quantum gates in semiconductor quantum dots

    International Nuclear Information System (INIS)

    Solinas, Paolo; Zanghi, Nino; Zanardi, Paolo; Rossi, Fausto

    2003-01-01

    In this paper, we study the implementation of nonadiabatic geometrical quantum gates with in semiconductor quantum dots. Different quantum information enconding (manipulation) schemes exploiting excitonic degrees of freedom are discussed. By means of the Aharanov-Anandan geometrical phase, one can avoid the limitations of adiabatic schemes relying on adiabatic Berry phase; fast geometrical quantum gates can be, in principle, implemented

  20. Identifying and Fostering Higher Levels of Geometric Thinking

    Science.gov (United States)

    Škrbec, Maja; Cadež, Tatjana Hodnik

    2015-01-01

    Pierre M. Van Hiele created five levels of geometric thinking. We decided to identify the level of geometric thinking in the students in Slovenia, aged 9 to 11 years. The majority of students (60.7%) are at the transition between the zero (visual) level and the first (descriptive) level of geometric thinking. Nearly a third (31.7%) of students is…

  1. The Strength of Hydrogen Bonds between Fluoro-Organics and Alcohols, a Theoretical Study.

    Science.gov (United States)

    Rosenberg, Robert E

    2018-05-10

    Fluorinated organic compounds are ubiquitous in the pharmaceutical and agricultural industries. To better discern the mode of action of these compounds, it is critical to understand the strengths of hydrogen bonds involving fluorine. There are only a few published examples of the strengths of these bonds. This study provides a high level ab initio study of inter- and intramolecular hydrogen bonds between RF and R'OH, where R and R' are aryl, vinyl, alkyl, and cycloalkyl. Intermolecular binding energies average near 5 kcal/mol, while intramolecular binding energies average about 3 kcal/mol. Inclusion of zero-point energies and applying a counterpoise correction lessen the difference. In both series, modest increases in binding energies are seen with increased acidity of R'OH and increased electron donation of R in RF. In the intramolecular compounds, binding energy increases with the rigidity of the F-(C) n -OH ring. Inclusion of free energy corrections at 298 K results in exoergic binding energies for the intramolecular compounds and endoergic binding energies for the intermolecular compounds. Parameters such as bond lengths, vibrational frequencies, and atomic populations are consistent with formation of a hydrogen bond and with slightly stronger binding in the intermolecular cases over the intramolecular cases. However, these parameters correlated poorly with binding energies.

  2. Comparison of apical transportation and change of working length in K3, NRT AND PROFILE rotary instruments using transparent resin block

    Directory of Open Access Journals (Sweden)

    Min-Jung Yoon

    2011-01-01

    Full Text Available Objectives The purpose of this study is to compare the apical transportation and working length change in curved root canals created in resin blocks, using 3 geometrically different types of Ni-Ti files, K3, NRT, and Profile. Materials and Methods The curvature of 30 resin blocks was measured by Schneider technique and each groups of Ni-Ti files were allocated with 10 resin blocks at random. The canals were shaped with Ni-Ti files by Crown-down technique. It was analyzed by Double radiograph superimposition method (Backman CA 1992, and for the accuracy and consistency, specially designed jig, digital X-ray, and CAD/CAM software for measurement of apical transportation were used. The amount of apical transportation was measured at 0, 1, 3, 5 mm from 'apical foramen - 0.5 mm' area, and the alteration of the working length before and after canal shaping was also measured. For statistics, Kruskal-Wallis One Way Analysis was used. Results There was no significant difference between the groups in the amount of working length change and apical transportation at 0, 1, and 3 mm area (p = 0.027, however, the amount of apical transportation at 5 mm area showed significant difference between K3 and Profile system (p = 0.924. Conclusions As a result of this study, the 3 geometrically different Ni-Ti files showed no significant difference in apical transportation and working length change and maintained the original root canal shape.

  3. Riemannian geometry and geometric analysis

    CERN Document Server

    Jost, Jürgen

    2017-01-01

    This established reference work continues to provide its readers with a gateway to some of the most interesting developments in contemporary geometry. It offers insight into a wide range of topics, including fundamental concepts of Riemannian geometry, such as geodesics, connections and curvature; the basic models and tools of geometric analysis, such as harmonic functions, forms, mappings, eigenvalues, the Dirac operator and the heat flow method; as well as the most important variational principles of theoretical physics, such as Yang-Mills, Ginzburg-Landau or the nonlinear sigma model of quantum field theory. The present volume connects all these topics in a systematic geometric framework. At the same time, it equips the reader with the working tools of the field and enables her or him to delve into geometric research.  The 7th edition has been systematically reorganized and updated. Almost no page has been left unchanged. It also includes new material, for instance on symplectic geometry, as well as the B...

  4. Structural elucidation of antihemorrhage drug molecule Diethylammonium 2,5-dihydroxybenzene sulfonate - an insilico approach

    Science.gov (United States)

    Kumar, S. Anil; Bhaskar, BL

    2018-02-01

    Ab-initio computational study of antihemorrhage drug molecule diethylammonium 2,5-dihydroxybenzene sulfonate, popularly known as ethamsylate, has been attempted using Gaussian 09. The optimized molecular geometry has been envisaged using density functional theory method at B3LYP/6-311 basis set. Different geometrical parameters like bond lengths and bond angles were computed and compared against the experimental results available in literature. Fourier transform infrared scanning of the title molecule was performed and vibrational frequencies were also computed using Gaussian software. The presence of O-H---O hydrogen bonds between C6H5O5S- anions and N-H---O hydrogen bonds between anion and cation is evident in the computational studies also. In general, satisfactory agreement of concordance has been observed between computational and experimental results.

  5. Conformational analysis and vibrational studies of ethylenediamine-d4, using DFT method

    International Nuclear Information System (INIS)

    Catikkas, B.

    2010-01-01

    In this work, conformational analysis and quantum chemical calculations of ethylenediamine-d4 were carried out. The geometry optimization and the geometric parameters (bond length, bond angle and tortion angle) were calculated. The Infrared and Raman frequencies of fundamental modes of the most stable conformer were determined. Calculations were carried out by using the MPW1PW91/6-311+G(d,p) method and Gaussian03 and GaussView3.0 programs. Populations of the conformers was calculated. Vibrational assignments of the title molecule were calculated by using Scaled Quantum Mechanical (SQM) analysis. Calculated values were compared with the experimental ones.

  6. Determination of structural and spectroscopic parameters of 4-hydroxyantipyrine, using DFT method

    International Nuclear Information System (INIS)

    Catikkas, B.; Aktan, E.

    2010-01-01

    In this study, structural and vibrational parameters were calculated. First of all, conformational analysis of 4-hydroxyantipyrine was carried out in gas phase. Then, the geometric parameters (bond length, bond angle and tortion angle) of the most stable conformer were calculated and the Infrared and Raman frequencies of fundamental modes were determined. Calculations were made by using DFT B3LYP/6-311+G(d,p) method implemented the Gaussian 03 program. Afterwards, vibrational assignments of the title molecule were calculated by using Scaled Quantum Mechanical (SQM) analysis. In conclusion, calculated values were compared with corresponding experimental results.

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

    Science.gov (United States)

    Daniel J. Yelle; John Ralph

    2016-01-01

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

  8. Evaluation of Geometrical Modulation Transfer Function in Optical Lens System

    Directory of Open Access Journals (Sweden)

    Cheng-Mu Tsai

    2015-01-01

    Full Text Available This paper presents ray tracing algorithms to evaluate the geometrical modulation transfer function (GMTF of optical lens system. There are two kinds of ray tracings methods that can be applied to help simulate the point spread function (PSF in the image plane, for example, paraxial optics and real ray tracings. The paraxial optics ray tracing is used to calculate the first-order properties such as the effective focal length (EFL and the entrance pupil position through less cost of computation. However, the PSF could have a large tolerance by only using paraxial optics ray tracing for simulation. Some formulas for real ray tracing are applied in the sagittal and tangential line spread function (LSF. The algorithms are developed to demonstrate the simulation of LSF. Finally, the GMTF is evaluated after the fast Fourier transform (FFT of the LSF.

  9. Bond strength of masonry

    NARCIS (Netherlands)

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

    1992-01-01

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

  10. Geometric function theory in higher dimension

    CERN Document Server

    2017-01-01

    The book collects the most relevant outcomes from the INdAM Workshop “Geometric Function Theory in Higher Dimension” held in Cortona on September 5-9, 2016. The Workshop was mainly devoted to discussions of basic open problems in the area, and this volume follows the same line. In particular, it offers a selection of original contributions on Loewner theory in one and higher dimensions, semigroups theory, iteration theory and related topics. Written by experts in geometric function theory in one and several complex variables, it focuses on new research frontiers in this area and on challenging open problems. The book is intended for graduate students and researchers working in complex analysis, several complex variables and geometric function theory.

  11. Buckling analysis of SMA bonded sandwich structure – using FEM

    Science.gov (United States)

    Katariya, Pankaj V.; Das, Arijit; Panda, Subrata K.

    2018-03-01

    Thermal buckling strength of smart sandwich composite structure (bonded with shape memory alloy; SMA) examined numerically via a higher-order finite element model in association with marching technique. The excess geometrical distortion of the structure under the elevated environment modeled through Green’s strain function whereas the material nonlinearity counted with the help of marching method. The system responses are computed numerically by solving the generalized eigenvalue equations via a customized MATLAB code. The comprehensive behaviour of the current finite element solutions (minimum buckling load parameter) is established by solving the adequate number of numerical examples including the given input parameter. The current numerical model is extended further to check the influence of various structural parameter of the sandwich panel on the buckling temperature including the SMA effect and reported in details.

  12. 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.

  13. An introduction to geometrical physics

    CERN Document Server

    Aldrovandi, R

    1995-01-01

    This book stresses the unifying power of the geometrical framework in bringing together concepts from the different areas of physics. Common underpinnings of optics, elasticity, gravitation, relativistic fields, particle mechanics and other subjects are underlined. It attempts to extricate the notion of space currently in the physical literature from the metric connotation.The book's goal is to present mathematical ideas associated with geometrical physics in a rather introductory language. Included are many examples from elementary physics and also, for those wishing to reach a higher level o

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

    Science.gov (United States)

    Münchow, Eliseu A; Bottino, Marco C

    2017-09-01

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

  15. Geometric leaf placement strategies

    International Nuclear Information System (INIS)

    Fenwick, J D; Temple, S W P; Clements, R W; Lawrence, G P; Mayles, H M O; Mayles, W P M

    2004-01-01

    Geometric leaf placement strategies for multileaf collimators (MLCs) typically involve the expansion of the beam's-eye-view contour of a target by a uniform MLC margin, followed by movement of the leaves until some point on each leaf end touches the expanded contour. Film-based dose-distribution measurements have been made to determine appropriate MLC margins-characterized through an index d 90 -for multileaves set using one particular strategy to straight lines lying at various angles to the direction of leaf travel. Simple trigonometric relationships exist between different geometric leaf placement strategies and are used to generalize the results of the film work into d 90 values for several different strategies. Measured d 90 values vary both with angle and leaf placement strategy. A model has been derived that explains and describes quite well the observed variations of d 90 with angle. The d 90 angular variations of the strategies studied differ substantially, and geometric and dosimetric reasoning suggests that the best strategy is the one with the least angular variation. Using this criterion, the best straightforwardly implementable strategy studied is a 'touch circle' approach for which semicircles are imagined to be inscribed within leaf ends, the leaves being moved until the semicircles just touch the expanded target outline

  16. Backbone conformation affects duplex initiation and duplex propagation in hybridisation of synthetic H-bonding oligomers.

    Science.gov (United States)

    Iadevaia, Giulia; Núñez-Villanueva, Diego; Stross, Alexander E; Hunter, Christopher A

    2018-06-06

    Synthetic oligomers equipped with complementary H-bond donor and acceptor side chains form multiply H-bonded duplexes in organic solvents. Comparison of the duplex forming properties of four families of oligomers with different backbones shows that formation of an extended duplex with three or four inter-strand H-bonds is more challenging than formation of complexes that make only two H-bonds. The stabilities of 1 : 1 complexes formed between length complementary homo-oligomers equipped with either phosphine oxide or phenol recognition modules were measured in toluene. When the backbone is very flexible (pentane-1,5-diyl thioether), the stability increases uniformly by an order of magnitude for each additional base-pair added to the duplex: the effective molarities for formation of the first intramolecular H-bond (duplex initiation) and subsequent intramolecular H-bonds (duplex propagation) are similar. This flexible system is compared with three more rigid backbones that are isomeric combinations of an aromatic ring and methylene groups. One of the rigid systems behaves in exactly the same way as the flexible backbone, but the other two do not. For these systems, the effective molarity for formation of the first intramolecular H-bond is the same as that found for the other two backbones, but additional H-bonds are not formed between the longer oligomers. The effective molarities are too low for duplex propagation in these systems, because the oligomer backbones cannot adopt conformations compatible with formation of an extended duplex.

  17. 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.

  18. Photocrystallographic structure determination of a new geometric isomer of [Ru(NH3)4(H2O)(eta1-OSO)][MeC6H4SO3]2.

    Science.gov (United States)

    Bowes, Katharine F; Cole, Jacqueline M; Husheer, Shamus L G; Raithby, Paul R; Savarese, Teresa L; Sparkes, Hazel A; Teat, Simon J; Warren, John E

    2006-06-21

    The structure of a new metastable geometric isomer of [Ru(NH3)4(H2O)(SO2)][MeC6H4SO3]2 in which the SO2 group is coordinated through a single oxygen in an eta1-OSO bonding mode has been determined at 13 K; the new isomer was obtained as a 36% component of the structure within a single crystal upon irradiation using a tungsten lamp.

  19. Development of PNTDs synthesized from monomers with different molecular length and analysis of molecular damages by heavy ion

    International Nuclear Information System (INIS)

    Kawashima, Hajime; Kodaira, Satoshi; Ihara, Daisuke; Yasuda, Nakahiro; Kusumoto, Tamon; Mori, Yutaka; Yamauchi, Tomoya; Kobayashi, Keiichi; Benton, Eric

    2017-01-01

    Our interests for years lay to investigate the reason why CR-39 polymer has such high sensitivity as plastic nuclear track detector (PNTD) on chemical structural aspects. We developed three PNTDs from three diacrylate compounds as monomers bearing different molecular length as well as different numbers of internal ether bonds. The polymer products obtained were colorless and transparent with 3-D molecular structures as CR-39 and different lattice structures each other. Our purpose of the current study was to investigate structural damages caused in newly prepared PNTDs and CR-39 by irradiation of Nitrogen ion (6 MeV/n, fluence of 5 x 10 11 cm -2 ). The structural damage by irradiation was analyzed by the magnitude of the relative absorbance of specific functional groups such as ester, C=O, ether and C-H bonds by means of FT-IR (ATR) method. The correlation between the relative absorbance and the molecular length of the monomers were discussed. (author)

  20. Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 (M = Sc–Ni)

    International Nuclear Information System (INIS)

    Chun-Mei, Tang; Wei-Hua, Zhu; Kai-Ming, Deng

    2010-01-01

    This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C 20 F 20 (M = Sc–Ni). The geometric optimization shows that the cage centre is the most stable position for M, forming the structure named as M@C 20 F 20 -4. The inclusion energy, zero-point energy, and energy gap calculations tell us that N@C 20 F 20 -4 should be thermodynamically and kinetically stablest. M@C 20 F 20 -4 (M = Sc–Co) possesses high magnetic moments varied from 1 to 6 μ B , while Ni@C 20 F 20 -4 is nonmagnetic. The Ni–C bond in Ni@C 20 F 20 -4 contains both the covalent and ionic characters

  1. 29 CFR 2580.412-19 - Term of the bond, discovery period, other bond clauses.

    Science.gov (United States)

    2010-07-01

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

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

    Science.gov (United States)

    Kudtarkar, Santosh Anil

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

  3. Geometric scaling as traveling waves

    International Nuclear Information System (INIS)

    Munier, S.; Peschanski, R.

    2003-01-01

    We show the relevance of the nonlinear Fisher and Kolmogorov-Petrovsky-Piscounov (KPP) equation to the problem of high energy evolution of the QCD amplitudes. We explain how the traveling wave solutions of this equation are related to geometric scaling, a phenomenon observed in deep-inelastic scattering experiments. Geometric scaling is for the first time shown to result from an exact solution of nonlinear QCD evolution equations. Using general results on the KPP equation, we compute the velocity of the wave front, which gives the full high energy dependence of the saturation scale

  4. Geometrical spin symmetry and spin

    International Nuclear Information System (INIS)

    Pestov, I. B.

    2011-01-01

    Unification of General Theory of Relativity and Quantum Mechanics leads to General Quantum Mechanics which includes into itself spindynamics as a theory of spin phenomena. The key concepts of spindynamics are geometrical spin symmetry and the spin field (space of defining representation of spin symmetry). The essence of spin is the bipolar structure of geometrical spin symmetry induced by the gravitational potential. The bipolar structure provides a natural derivation of the equations of spindynamics. Spindynamics involves all phenomena connected with spin and provides new understanding of the strong interaction.

  5. Asymptotic geometric analysis, part I

    CERN Document Server

    Artstein-Avidan, Shiri

    2015-01-01

    The authors present the theory of asymptotic geometric analysis, a field which lies on the border between geometry and functional analysis. In this field, isometric problems that are typical for geometry in low dimensions are substituted by an "isomorphic" point of view, and an asymptotic approach (as dimension tends to infinity) is introduced. Geometry and analysis meet here in a non-trivial way. Basic examples of geometric inequalities in isomorphic form which are encountered in the book are the "isomorphic isoperimetric inequalities" which led to the discovery of the "concentration phenomen

  6. Geometrical analysis of the interacting boson model

    International Nuclear Information System (INIS)

    Dieperink, A.E.L.

    1983-01-01

    The Interacting Boson Model is considered, in relation with geometrical models and the application of mean field techniques to algebraic models, in three lectures. In the first, several methods are reviewed to establish a connection between the algebraic formulation of collective nuclear properties in terms of the group SU(6) and the geometric approach. In the second lecture the geometric interpretation of new degrees of freedom that arise in the neutron-proton IBA is discussed, and in the third one some further applications of algebraic techniques to the calculation of static and dynamic collective properties are presented. (U.K.)

  7. A Geometrical View of Higgs Effective Theory

    CERN Multimedia

    CERN. Geneva

    2016-01-01

    A geometric formulation of Higgs Effective Field Theory (HEFT) is presented. Experimental observables are given in terms of geometric invariants of the scalar sigma model sector such as the curvature of the scalar field manifold M. We show how the curvature can be measured experimentally via Higgs cross-sections, W_L scattering, and the S parameter. The one-loop action of HEFT is given in terms of geometric invariants of M. The distinction between the Standard Model (SM) and HEFT is whether M is flat or curved, with the curvature a signal of the scale of new physics.

  8. Geometric phases and hidden local gauge symmetry

    International Nuclear Information System (INIS)

    Fujikawa, Kazuo

    2005-01-01

    The analysis of geometric phases associated with level crossing is reduced to the familiar diagonalization of the Hamiltonian in the second quantized formulation. A hidden local gauge symmetry, which is associated with the arbitrariness of the phase choice of a complete orthonormal basis set, becomes explicit in this formulation (in particular, in the adiabatic approximation) and specifies physical observables. The choice of a basis set which specifies the coordinate in the functional space is arbitrary in the second quantization, and a subclass of coordinate transformations, which keeps the form of the action invariant, is recognized as the gauge symmetry. We discuss the implications of this hidden local gauge symmetry in detail by analyzing geometric phases for cyclic and noncyclic evolutions. It is shown that the hidden local symmetry provides a basic concept alternative to the notion of holonomy to analyze geometric phases and that the analysis based on the hidden local gauge symmetry leads to results consistent with the general prescription of Pancharatnam. We however note an important difference between the geometric phases for cyclic and noncyclic evolutions. We also explain a basic difference between our hidden local gauge symmetry and a gauge symmetry (or equivalence class) used by Aharonov and Anandan in their definition of generalized geometric phases

  9. Structure phenomena in the bond zone of explosively bonded plates

    International Nuclear Information System (INIS)

    Livne, Z.

    1979-12-01

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

  10. Geometric group theory

    CERN Document Server

    Bestvina, Mladen; Vogtmann, Karen

    2014-01-01

    Geometric group theory refers to the study of discrete groups using tools from topology, geometry, dynamics and analysis. The field is evolving very rapidly and the present volume provides an introduction to and overview of various topics which have played critical roles in this evolution. The book contains lecture notes from courses given at the Park City Math Institute on Geometric Group Theory. The institute consists of a set of intensive short courses offered by leaders in the field, designed to introduce students to exciting, current research in mathematics. These lectures do not duplicate standard courses available elsewhere. The courses begin at an introductory level suitable for graduate students and lead up to currently active topics of research. The articles in this volume include introductions to CAT(0) cube complexes and groups, to modern small cancellation theory, to isometry groups of general CAT(0) spaces, and a discussion of nilpotent genus in the context of mapping class groups and CAT(0) gro...

  11. Tailored protein encapsulation into a DNA host using geometrically organized supramolecular interactions

    Science.gov (United States)

    Sprengel, Andreas; Lill, Pascal; Stegemann, Pierre; Bravo-Rodriguez, Kenny; Schöneweiß, Elisa-C.; Merdanovic, Melisa; Gudnason, Daniel; Aznauryan, Mikayel; Gamrad, Lisa; Barcikowski, Stephan; Sanchez-Garcia, Elsa; Birkedal, Victoria; Gatsogiannis, Christos; Ehrmann, Michael; Saccà, Barbara

    2017-02-01

    The self-organizational properties of DNA have been used to realize synthetic hosts for protein encapsulation. However, current strategies of DNA-protein conjugation still limit true emulation of natural host-guest systems, whose formation relies on non-covalent bonds between geometrically matching interfaces. Here we report one of the largest DNA-protein complexes of semisynthetic origin held in place exclusively by spatially defined supramolecular interactions. Our approach is based on the decoration of the inner surface of a DNA origami hollow structure with multiple ligands converging to their corresponding binding sites on the protein surface with programmable symmetry and range-of-action. Our results demonstrate specific host-guest recognition in a 1:1 stoichiometry and selectivity for the guest whose size guarantees sufficient molecular diffusion preserving short intermolecular distances. DNA nanocontainers can be thus rationally designed to trap single guest molecules in their native form, mimicking natural strategies of molecular recognition and anticipating a new method of protein caging.

  12. Geometric Transformations in Engineering Geometry

    Directory of Open Access Journals (Sweden)

    I. F. Borovikov

    2015-01-01

    Full Text Available Recently, for business purposes, in view of current trends and world experience in training engineers, research and faculty staff there has been a need to transform traditional courses of descriptive geometry into the course of engineering geometry in which the geometrical transformations have to become its main section. On the basis of critical analysis the paper gives suggestions to improve a presentation technique of this section both in the classroom and in academic literature, extend an application scope of geometrical transformations to solve the position and metric tasks and simulation of surfaces, as well as to design complex engineering configurations, which meet a number of pre-specified conditions.The article offers to make a number of considerable amendments to the terms and definitions used in the existing courses of descriptive geometry. It draws some conclusions and makes the appropriate proposals on feasibility of coordination in teaching the movement transformation in the courses of analytical and descriptive geometry. This will provide interdisciplinary team teaching and allow students to be convinced that a combination of analytical and graphic ways to solve geometric tasks is useful and reasonable.The traditional sections of learning courses need to be added with a theory of projective and bi-rational transformations. In terms of application simplicity and convenience it is enough to consider the central transformations when solving the applied tasks. These transformations contain a beam of sub-invariant (low-invariant straight lines on which the invariant curve induces non-involution and involution projectivities. The expediency of nonlinear transformations application is shown in the article by a specific example of geometric modeling of the interfacing surface "spar-blade".Implementation of these suggestions will contribute to a real transformation of a traditional course of descriptive geometry to the engineering geometry

  13. Chemical Bonding in Tl Cuprates Studied by X-Ray Photoemission

    Energy Technology Data Exchange (ETDEWEB)

    Lao, J.Y.; Overmyer, D.L.; Ren, Z.F.; Siegal, M.P.; Vasquez, R.P.; Wang, J.H.

    1999-04-05

    Epitaxial thin films of the Tl cuprate superconductors Tl{sub 2}Ba{sub 2}CaCu{sub 2}O{sub 8}, Tl{sub 2}Ba{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10}, and TL{sub 0.78}Bi{sub 0.22}Ba{sub 0.4}Sr{sub 1.6}Ca{sub 2}Cu{sub 3}O{sub 9{minus}{delta}} are studied with x-ray photoemission spectroscopy. These data, together with previous measurements in this lab of Tl{sub 2}Ba{sub 2}CuO{sub 6+{delta}} and TlBa{sub 2}CaCu{sub 2}O{sub 7{minus}{delta}}, comprise a comprehensive data set for a comparative study of Tl cuprates with a range of chemical and electronic properties. In the Cu 2p spectra, a larger energy separation between the satellite and main peaks (E{sub s}-E{sub m}) and a lower intensity ratio (I{sub s}/I{sub m}) are found to correlate with higher values of T{sub c}. Analysis of these spectra within a simple configuration interaction model suggests that higher values of T{sub c} are related to low values of the O 2p {r_arrow} Cu 3d charge transfer energy. In the O 1s region, a smaller bond length between Ba and Cu-O planar oxygen is found to correlate with a lower binding energy for the signal associated with Cu-O bonding, most likely resulting from the increased polarization screening by Ba{sup 2+} ions. For samples near optimum doping, maximum T{sub c} is observed to occur when the Tl 4f{sub 7/2} binding energy is near 117.9 eV, which is near the middle of the range of values observed for Tl cuprates. Higher Tl 4f{sub 7/2} binding energies, corresponding to formal oxidation states nearer Tl{sup 1+}, are also found to correlate with longer bond lengths between Ba and Tl-O planar oxygen, and with higher binding energies of the O 1s signal associated with Tl-O bonding.

  14. Chemical bonding in Tl cuprates studied by x-ray photoemission

    Energy Technology Data Exchange (ETDEWEB)

    Vasquez, R.P. [Center for Space Microelectronics Technology, Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California 91109-8099 (United States); Siegal, M.P.; Overmyer, D.L. [Sandia National Laboratories, Albuquerque, New Mexico 87185-1421 (United States); Ren, Z.F.; Lao, J.Y.; Wang, J.H. [Materials Synthesis Laboratory, Department of Chemistry, State University of New York, Buffalo, New York 14260-3000 (United States)

    1999-08-01

    Epitaxial thin films of the Tl cuprate superconductors Tl{sub 2}Ba{sub 2}CaCu{sub 2}O{sub 8}, Tl{sub 2}Ba{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10}, and Tl{sub 0.78}Bi{sub 0.22}Ba{sub 0.4}Sr{sub 1.6}Ca{sub 2}Cu{sub 3}O{sub 9{minus}{delta}} are studied with x-ray photoemission spectroscopy. These data, together with previous measurements in this lab of Tl{sub 2}Ba{sub 2}CuO{sub 6+{delta}} and TlBa{sub 2}CaCu{sub 2}O{sub 7{minus}{delta}}, comprise a comprehensive data set for a comparative study of Tl cuprates with a range of chemical and electronic properties. In the Cu 2p spectra, a larger energy separation between the satellite and main peaks (E{sub s}{minus}E{sub m}) and a lower intensity ratio (I{sub s}/I{sub m}) are found to correlate with higher values of T{sub c}. Analysis of these spectra within a simple configuration interaction model suggests that higher values of T{sub c} are related to low values of the O&hthinsp;2p{r_arrow}Cu&hthinsp;3d charge transfer energy. In the O&hthinsp;1s region, a smaller bond length between Ba and Cu-O planar oxygen is found to correlate with a lower binding energy for the signal associated with Cu-O bonding, most likely resulting from the increased polarization screening by Ba{sup 2+} ions. For samples near optimum doping, maximum T{sub c} is observed to occur when the Tl 4f{sub 7/2} binding energy is near 117.9 eV, which is near the middle of the range of values observed for Tl cuprates. Higher Tl&hthinsp;4f{sub 7/2} binding energies, corresponding to formal oxidation states nearer Tl{sup 1+}, are also found to correlate with longer bond lengths between Ba and Tl-O planar oxygen, and with higher binding energies of the O&hthinsp;1s signal associated with Tl-O bonding. {copyright} {ital 1999} {ital The American Physical Society}

  15. Non-Markovian effect on the geometric phase of a dissipative qubit

    International Nuclear Information System (INIS)

    Chen Juanjuan; Tong Qingjun; An Junhong; Luo Honggang; Oh, C. H.

    2010-01-01

    We studied the geometric phase of a two-level atom coupled to an environment with Lorentzian spectral density. The non-Markovian effect on the geometric phase is explored analytically and numerically. In the weak coupling limit, the lowest order correction to the geometric phase is derived analytically and the general case is calculated numerically. It was found that the correction to the geometric phase is significantly large if the spectral width is small, and in this case the non-Markovian dynamics has a significant impact on the geometric phase. When the spectral width increases, the correction to the geometric phase becomes negligible, which shows the robustness of the geometric phase to the environmental white noises. The result is significant to the quantum information processing based on the geometric phase.

  16. Exact valence bond entanglement entropy and probability distribution in the XXX spin chain and the potts model.

    Science.gov (United States)

    Jacobsen, J L; Saleur, H

    2008-02-29

    We determine exactly the probability distribution of the number N_(c) of valence bonds connecting a subsystem of length L>1 to the rest of the system in the ground state of the XXX antiferromagnetic spin chain. This provides, in particular, the asymptotic behavior of the valence-bond entanglement entropy S_(VB)=N_(c)ln2=4ln2/pi(2)lnL disproving a recent conjecture that this should be related with the von Neumann entropy, and thus equal to 1/3lnL. Our results generalize to the Q-state Potts model.

  17. Some Hermite–Hadamard Type Inequalities for Geometrically Quasi ...

    Indian Academy of Sciences (India)

    Abstract. In the paper, we introduce a new concept 'geometrically quasi-convex function' and establish some Hermite–Hadamard type inequalities for functions whose derivatives are of geometric quasi-convexity.

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

    DEFF Research Database (Denmark)

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

    2010-01-01

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

  19. Coordination-resolved local bond contraction and electron binding-energy entrapment of Si atomic clusters and solid skins

    Energy Technology Data Exchange (ETDEWEB)

    Bo, Maolin; Huang, Yongli; Zhang, Ting [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); Wang, Yan, E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Zhang, Xi [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China)

    2014-04-14

    Consistency between x-ray photoelectron spectroscopy measurements and density-function theory calculations confirms our bond order-length-strength notation-incorporated tight-binding theory predictions on the quantum entrapment of Si solid skin and atomic clusters. It has been revealed that bond-order deficiency shortens and strengthens the Si-Si bond, which results in the local densification and quantum entrapment of the core and valence electrons. Unifying Si clusters and Si(001) and (111) skins, this mechanism has led to quantification of the 2p binding energy of 96.089 eV for an isolated Si atom, and their bulk shifts of 2.461 eV. Findings evidence the significance of atomic undercoordination that is of great importance to device performance.

  20. Geometric Hypergraph Learning for Visual Tracking

    OpenAIRE

    Du, Dawei; Qi, Honggang; Wen, Longyin; Tian, Qi; Huang, Qingming; Lyu, Siwei

    2016-01-01

    Graph based representation is widely used in visual tracking field by finding correct correspondences between target parts in consecutive frames. However, most graph based trackers consider pairwise geometric relations between local parts. They do not make full use of the target's intrinsic structure, thereby making the representation easily disturbed by errors in pairwise affinities when large deformation and occlusion occur. In this paper, we propose a geometric hypergraph learning based tr...

  1. Sparse geometric graphs with small dilation

    NARCIS (Netherlands)

    Aronov, B.; Berg, de M.; Cheong, O.; Gudmundsson, J.; Haverkort, H.J.; Vigneron, A.; Deng, X.; Du, D.

    2005-01-01

    Given a set S of n points in the plane, and an integer k such that 0 = k geometric graph with vertex set S, at most n – 1 + k edges, and dilation O(n / (k + 1)) can be computed in time O(n log n). We also construct n–point sets for which any geometric graph with n – 1 + k edges

  2. Geometric ghosts and unitarity

    International Nuclear Information System (INIS)

    Ne'eman, Y.

    1980-09-01

    A review is given of the geometrical identification of the renormalization ghosts and the resulting derivation of Unitarity equations (BRST) for various gauges: Yang-Mills, Kalb-Ramond, and Soft-Group-Manifold

  3. A Color Image Watermarking Scheme Resistant against Geometrical Attacks

    Directory of Open Access Journals (Sweden)

    Y. Xing

    2010-04-01

    Full Text Available The geometrical attacks are still a problem for many digital watermarking algorithms at present. In this paper, we propose a watermarking algorithm for color images resistant to geometrical distortions (rotation and scaling. The singular value decomposition is used for watermark embedding and extraction. The log-polar map- ping (LPM and phase correlation method are used to register the position of geometrical distortion suffered by the watermarked image. Experiments with different kinds of color images and watermarks demonstrate that the watermarking algorithm is robust to common image processing attacks, especially geometrical attacks.

  4. Reductive amination of glutaraldehyde 2,4-dinitrophenylhydrazone using 2-picoline borane and high-performance liquid chromatographic analysis.

    Science.gov (United States)

    Uchiyama, Shigehisa; Sakamoto, Hironari; Ohno, Akiko; Inaba, Yohei; Nakagome, Hideki; Kunugita, Naoki

    2012-09-21

    A typical method for the measurement of glutaraldehyde (GLA) employs 2,4-dinitrophenylhydrazine (DNPH) to form GLA-DNPhydrazone derivatives. However, this method is subject to analytical errors because GLA-DNPhydrazone is a quaternary bis-derivative and forms three geometric isomers (E-E, E-Z and Z-Z) as a result of the two C[double bond, length as m-dash]N double bonds. To overcome this issue, a method for transforming the C[double bond, length as m-dash]N double bond into a C-N single bond, using reductive amination of DNPhydrazone derivatives, has been applied. The amination reaction of GLA-DNPhydrazones with 2-picoline borane is accelerated with catalytic amounts of acid and is completed within 10 minutes in the presence of 100 mmol L(-1) phosphoric acid. Reduction of GLA-DNPhydrazone by 2-picoline borane is unique and results in the formation of N-(2,4-dinitrophenyl)-1-piperidinamine (DNPPA). NMR and LC-APCI-MS data confirmed the product identification. DNPPA is very stable and did not change when stored for at least four weeks at room temperature. DNPPA has excellent solubility of 14.6 g L(-1) at 20 °C in acetonitrile. The absorption maximum wavelength and the molar absorptivity of DNPPA were 351 nm and 4.2 × 10(4) L mol(-1) cm(-1) respectively. Complete separation between the reduced forms of C1-C10 aldehyde DNPhydrazones, including DNPPA, can be achieved by operating the reversed-phase high-performance liquid chromatograph at 351 nm in gradient mode using a C18 amide column. The reductive amination method for GLA overcomes analytical errors caused by E-E, E-Z and Z-Z geometrical isomers.

  5. Zn Coordination Chemistry:  Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory.

    Science.gov (United States)

    Amin, Elizabeth A; Truhlar, Donald G

    2008-01-01

    We present nonrelativistic and relativistic benchmark databases (obtained by coupled cluster calculations) of 10 Zn-ligand bond distances, 8 dipole moments, and 12 bond dissociation energies in Zn coordination compounds with O, S, NH3, H2O, OH, SCH3, and H ligands. These are used to test the predictions of 39 density functionals, Hartree-Fock theory, and seven more approximate molecular orbital theories. In the nonrelativisitic case, the M05-2X, B97-2, and mPW1PW functionals emerge as the most accurate ones for this test data, with unitless balanced mean unsigned errors (BMUEs) of 0.33, 0.38, and 0.43, respectively. The best local functionals (i.e., functionals with no Hartree-Fock exchange) are M06-L and τ-HCTH with BMUEs of 0.54 and 0.60, respectively. The popular B3LYP functional has a BMUE of 0.51, only slightly better than the value of 0.54 for the best local functional, which is less expensive. Hartree-Fock theory itself has a BMUE of 1.22. The M05-2X functional has a mean unsigned error of 0.008 Å for bond lengths, 0.19 D for dipole moments, and 4.30 kcal/mol for bond energies. The X3LYP functional has a smaller mean unsigned error (0.007 Å) for bond lengths but has mean unsigned errors of 0.43 D for dipole moments and 5.6 kcal/mol for bond energies. The M06-2X functional has a smaller mean unsigned error (3.3 kcal/mol) for bond energies but has mean unsigned errors of 0.017 Å for bond lengths and 0.37 D for dipole moments. The best of the semiempirical molecular orbital theories are PM3 and PM6, with BMUEs of 1.96 and 2.02, respectively. The ten most accurate functionals from the nonrelativistic benchmark analysis are then tested in relativistic calculations against new benchmarks obtained with coupled-cluster calculations and a relativistic effective core potential, resulting in M05-2X (BMUE = 0.895), PW6B95 (BMUE = 0.90), and B97-2 (BMUE = 0.93) as the top three functionals. We find significant relativistic effects (∼0.01 Å in bond lengths, ∼0

  6. Development of a method to accurately calculate the Dpb and quickly predict the strength of a chemical bond

    International Nuclear Information System (INIS)

    Du, Xia; Zhao, Dong-Xia; Yang, Zhong-Zhi

    2013-01-01

    Highlights: ► A method from new respect to characterize and measure the bond strength is proposed. ► We calculate the D pb of a series of various bonds to justify our approach. ► A quite good linear relationship of the D pb with the bond lengths for series of various bonds is shown. ► Take the prediction of strengths of C–H and N–H bonds for base pairs in DNA as a practical application of our method. - Abstract: A new approach to characterize and measure bond strength has been developed. First, we propose a method to accurately calculate the potential acting on an electron in a molecule (PAEM) at the saddle point along a chemical bond in situ, denoted by D pb . Then, a direct method to quickly evaluate bond strength is established. We choose some familiar molecules as models for benchmarking this method. As a practical application, the D pb of base pairs in DNA along C–H and N–H bonds are obtained for the first time. All results show that C 7 –H of A–T and C 8 –H of G–C are the relatively weak bonds that are the injured positions in DNA damage. The significance of this work is twofold: (i) A method is developed to calculate D pb of various sizable molecules in situ quickly and accurately; (ii) This work demonstrates the feasibility to quickly predict the bond strength in macromolecules

  7. Solving Absolute Value Equations Algebraically and Geometrically

    Science.gov (United States)

    Shiyuan, Wei

    2005-01-01

    The way in which students can improve their comprehension by understanding the geometrical meaning of algebraic equations or solving algebraic equation geometrically is described. Students can experiment with the conditions of the absolute value equation presented, for an interesting way to form an overall understanding of the concept.

  8. Number series of atoms, interatomic bonds and interface bonds defining zinc-blende nanocrystals as function of size, shape and surface orientation: Analytic tools to interpret solid state spectroscopy data

    Directory of Open Access Journals (Sweden)

    Dirk König

    2016-08-01

    Full Text Available Semiconductor nanocrystals (NCs experience stress and charge transfer by embedding materials or ligands and impurity atoms. In return, the environment of NCs experiences a NC stress response which may lead to matrix deformation and propagated strain. Up to now, there is no universal gauge to evaluate the stress impact on NCs and their response as a function of NC size dNC. I deduce geometrical number series as analytical tools to obtain the number of NC atoms NNC(dNC[i], bonds between NC atoms Nbnd(dNC[i] and interface bonds NIF(dNC[i] for seven high symmetry zinc-blende (zb NCs with low-index faceting: {001} cubes, {111} octahedra, {110} dodecahedra, {001}-{111} pyramids, {111} tetrahedra, {111}-{001} quatrodecahedra and {001}-{111} quadrodecahedra. The fundamental insights into NC structures revealed here allow for major advancements in data interpretation and understanding of zb- and diamond-lattice based nanomaterials. The analytical number series can serve as a standard procedure for stress evaluation in solid state spectroscopy due to their deterministic nature, easy use and general applicability over a wide range of spectroscopy methods as well as NC sizes, forms and materials.

  9. Humans, geometric similarity and the Froude number: is ''reasonably close'' really close enough?

    Science.gov (United States)

    Kramer, Patricia Ann; Sylvester, Adam D

    2013-02-15

    Understanding locomotor energetics is imperative, because energy expended during locomotion, a requisite feature of primate subsistence, is lost to reproduction. Although metabolic energy expenditure can only be measured in extant species, using the equations of motion to calculate mechanical energy expenditure offers unlimited opportunities to explore energy expenditure, particularly in extinct species on which empirical experimentation is impossible. Variability, either within or between groups, can manifest as changes in size and/or shape. Isometric scaling (or geometric similarity) requires that all dimensions change equally among all individuals, a condition that will not be met in naturally developing populations. The Froude number (Fr), with lower limb (or hindlimb) length as the characteristic length, has been used to compensate for differences in size, but does not account for differences in shape.To determine whether or not shape matters at the intraspecific level, we used a mechanical model that had properties that mimic human variation in shape. We varied crural index and limb segment circumferences (and consequently, mass and inertial parameters) among nine populations that included 19 individuals that were of different size. Our goal in the current work is to understand whether shape variation changes mechanical energy sufficiently enough to make shape a critical factor in mechanical and metabolic energy assessments.Our results reaffirm that size does not affect mass-specific mechanical cost of transport (Alexander and Jayes, 1983) among geometrically similar individuals walking at equal Fr. The known shape differences among modern humans, however, produce sufficiently large differences in internal and external work to account for much of the observed variation in metabolic energy expenditure, if mechanical energy is correlated with metabolic energy. Any species or other group that exhibits shape differences should be affected similarly to that which

  10. Quasirandom geometric networks from low-discrepancy sequences

    Science.gov (United States)

    Estrada, Ernesto

    2017-08-01

    We define quasirandom geometric networks using low-discrepancy sequences, such as Halton, Sobol, and Niederreiter. The networks are built in d dimensions by considering the d -tuples of digits generated by these sequences as the coordinates of the vertices of the networks in a d -dimensional Id unit hypercube. Then, two vertices are connected by an edge if they are at a distance smaller than a connection radius. We investigate computationally 11 network-theoretic properties of two-dimensional quasirandom networks and compare them with analogous random geometric networks. We also study their degree distribution and their spectral density distributions. We conclude from this intensive computational study that in terms of the uniformity of the distribution of the vertices in the unit square, the quasirandom networks look more random than the random geometric networks. We include an analysis of potential strategies for generating higher-dimensional quasirandom networks, where it is know that some of the low-discrepancy sequences are highly correlated. In this respect, we conclude that up to dimension 20, the use of scrambling, skipping and leaping strategies generate quasirandom networks with the desired properties of uniformity. Finally, we consider a diffusive process taking place on the nodes and edges of the quasirandom and random geometric graphs. We show that the diffusion time is shorter in the quasirandom graphs as a consequence of their larger structural homogeneity. In the random geometric graphs the diffusion produces clusters of concentration that make the process more slow. Such clusters are a direct consequence of the heterogeneous and irregular distribution of the nodes in the unit square in which the generation of random geometric graphs is based on.

  11. Lattice effects on ferromagnetism in perovskite ruthenates

    Science.gov (United States)

    Cheng, J.-G.; Zhou, J.-S.; Goodenough, John B.

    2013-01-01

    Ferromagnetism and its evolution in the orthorhombic perovskite system Sr1–xCaxRuO3 have been widely believed to correlate with structural distortion. The recent development of high-pressure synthesis of the Ba-substituted Sr1–yBayRuO3 makes it possible to study ferromagnetism over a broader phase diagram, which includes the orthorhombic Imma and the cubic phases. However, the chemical substitutions introduce the A-site disorder effect on Tc, which complicates determination of the relationship between ferromagnetism and structural distortion. By clarifying the site disorder effect on Tc in several unique series of ruthenates in which the average bond length 〈A–O〉 remains the same but the bond-length variance varies, we are able to demonstrate a parabolic curve of Tc versus mean bond length 〈A–O〉. A much higher Tc ∼ 177 K than that found in orthorhombic SrRuO3 can be obtained from the curve at a bond length 〈A–O〉, which makes the geometric factor t = 〈A–O〉/(√2〈Ru–O〉) ∼ 1. This result reveals not only that the ferromagnetism in the ruthenates is extremely sensitive to the lattice strain, but also that it has an important implication for exploring the structure–property relationship in a broad range of oxides with perovskite or a perovskite-related structure. PMID:23904477

  12. Geometric convergence of some two-point Pade approximations

    International Nuclear Information System (INIS)

    Nemeth, G.

    1983-01-01

    The geometric convergences of some two-point Pade approximations are investigated on the real positive axis and on certain infinite sets of the complex plane. Some theorems concerning the geometric convergence of Pade approximations are proved, and bounds on geometric convergence rates are given. The results may be interesting considering the applications both in numerical computations and in approximation theory. As a specific case, the numerical calculations connected with the plasma dispersion function may be performed. (D.Gy.)

  13. Approximated empirical correlations to the characterization of physical and geometrical properties of solid particulate biomass: case studies of the elephant grass and sugar cane trash

    Energy Technology Data Exchange (ETDEWEB)

    Olivares Gomez, Edgardo; Cortez, Luis A. Barbosa [Universidade Estadual de Campinas (FEAGRI/UNICAMP), SP (Brazil). Fac. de Engenharia Agricola. Lab. de Termodinamica e Energia; Alarcon, Guillermo A. Rocca; Perez, Luis E. Brossard [Universidad de Oriente, Santiago de Cuba (Cuba)

    2008-07-01

    Two types of biomass solid particles, elephant grass (Pennisetum purpureum Schum. variety) and sugar cane trash, were studied in laboratory in order to obtain information about several physical and geometrical properties. In the both case, the length, breadth, and thickness of fifty particles selected randomly from each fraction of the size class, obtained by mechanical fractionation through sieves, were measured manually given their size. A geometric model of type rectangular base prism was adopted because based on observations it was demonstrated that the most of particles that were measured exhibited length which was significantly greater that width ( l >> a ). From these measurements average values for other properties were estimated, for example, characteristic dimension of particle, projected area of the rectangular prism, area of the prism rectangular section, volume of the rectangular prism, shape factors, sphericity, particles specific superficial area and equivalent diameter. A statistical analysis was done and proposed empirical and semi-empirical mathematical correlation models obtained by lineal regression, which show a goodness of fit of these equations to the reported experimental data. (author)

  14. Geometric quantization and general relativity

    International Nuclear Information System (INIS)

    Souriau, J.-M.

    1977-01-01

    The purpose of geometric quantization is to give a rigorous mathematical content to the 'correspondence principle' between classical and quantum mechanics. The main tools are borrowed on one hand from differential geometry and topology (differential manifolds, differential forms, fiber bundles, homology and cohomology, homotopy), on the other hand from analysis (functions of positive type, infinite dimensional group representations, pseudo-differential operators). Some satisfactory results have been obtained in the study of dynamical systems, but some fundamental questions are still waiting for an answer. The 'geometric quantization of fields', where some further well known difficulties arise, is still in a preliminary stage. In particular, the geometric quantization on the gravitational field is still a mere project. The situation is even more uncertain due to the fact that there is no experimental evidence of any quantum gravitational effect which could give us a hint towards what we are supposed to look for. The first level of both Quantum Theory, and General Relativity describes passive matter: influence by the field without being a source of it (first quantization and equivalence principle respectively). In both cases this is only an approximation (matter is always a source). But this approximation turns out to be the least uncertain part of the description, because on one hand the first quantization avoids the problems of renormalization and on the other hand the equivalence principle does not imply any choice of field equations (it is known that one can modify Einstein equations at short distances without changing their geometrical properties). (Auth.)

  15. Fundamental length and relativistic length

    International Nuclear Information System (INIS)

    Strel'tsov, V.N.

    1988-01-01

    It si noted that the introduction of fundamental length contradicts the conventional representations concerning the contraction of the longitudinal size of fast-moving objects. The use of the concept of relativistic length and the following ''elongation formula'' permits one to solve this problem

  16. Auto-focusing accelerating hyper-geometric laser beams

    International Nuclear Information System (INIS)

    Kovalev, A A; Kotlyar, V V; Porfirev, A P

    2016-01-01

    We derive a new solution to the paraxial wave equation that defines a two-parameter family of three-dimensional structurally stable vortex annular auto-focusing hyper-geometric (AH) beams, with their complex amplitude expressed via a degenerate hyper-geometric function. The AH beams are found to carry an orbital angular momentum and be auto-focusing, propagating on an accelerating path toward a focus, where the annular intensity pattern is ‘sharply’ reduced in diameter. An explicit expression for the complex amplitude of vortex annular auto-focusing hyper-geometric-Gaussian beams is derived. The experiment has been shown to be in good agreement with theory. (paper)

  17. Studies in geometric quantization

    International Nuclear Information System (INIS)

    Tuynman, G.M.

    1988-01-01

    This thesis contains five chapters, of which the first, entitled 'What is prequantization, and what is geometric quantization?', is meant as an introduction to geometric quantization for the non-specialist. The second chapter, entitled 'Central extensions and physics' deals with the notion of central extensions of manifolds and elaborates and proves the statements made in the first chapter. Central extensions of manifolds occur in physics as the freedom of a phase factor in the quantum mechanical state vector, as the phase factor in the prequantization process of classical mechanics and it appears in mathematics when studying central extension of Lie groups. In this chapter the connection between these central extensions is investigated and a remarkable similarity between classical and quantum mechanics is shown. In chapter three a classical model is given for the hydrogen atom including spin-orbit and spin-spin interaction. The method of geometric quantization is applied to this model and the results are discussed. In the final chapters (4 and 5) an explicit method to calculate the operators corresponding to classical observables is given when the phase space is a Kaehler manifold. The obtained formula are then used to quantise symplectic manifolds which are irreducible hermitian symmetric spaces and the results are compared with other quantization procedures applied to these manifolds (in particular to Berezin's quantization). 91 refs.; 3 tabs

  18. Influence of methoxy- and nitro-substitutions in the aromatic ring on proton donation ability in hydrogen bond and on the amino group parameters of free and H-bonded molecules of 2-aminopyrimidine

    Science.gov (United States)

    Borisenko, V. E.; Krekov, S. A.; Fomenko, M. Yu.; Koll, A.; Lipkovski, P.

    2008-06-01

    Amino- and imino- forms of pyrimidine are widely presented as part of antibiotics, corrective medications for heart failures and metabolic stimulators. Hydrogen bonding is one of the fundamental interactions between biologically active molecules. This type of interactions provides flexibility, speed and variety of the biochemical processes. Proton donation properties of aminopyrimidines significantly depend on the position, number and kind of the substituent in its aromatic ring. In present work we studied the influence of the methoxy- and nitro-substitutions in the phenyl radical of pyridine and pyrimidine cycles on the proton donation ability of the amino group in hydrogen bonds as well as on its geometrical, force, electro-optical and thermodynamical characteristics in free and H-bonded (1:1 and 1:2, with various proton acceptors) molecules of primary aromatic amines. Acetonitrile, dioxane, tetrahydrofourane, dimethylformamide, dimethylsulfoxide and hexamethylphosphoramide (whose proton accepting properties vary within a wide range) were used as proton acceptors in our research. In the region of the amino group stretching and deformation vibrations the IR spectra of free and H-bonded (1:1) molecules of 2-amino-4,6-dimethoxy- and 2-amino-5-nitropyrimidine were studied in complexes with proton acceptors in CCl 4 within the temperature range 288-328 K. The spectra of 1:2 complexes were studied in undiluted aprotic solvents. The following spectral characteristics of absorption bands in amino group stretching vibrations were determined: M(0) (zero spectral moment, integrated intensity B); M(1) (first spectral moment, band "centre of gravity"); effective half width, related to the second central moment (Δ ν1/2) eff = 2( M(2)) 1/2, frequencies of the deformation vibrations δ(HNH) of free and H-bonded molecules. It was shown that changes of the absorption band spectral characteristics of the amino group stretching and deformation vibrations in the analyzed

  19. Directionality of Cation/Molecule Bonding in Lewis Bases Containing the Carbonyl Group.

    Science.gov (United States)

    Valadbeigi, Younes; Gal, Jean-François

    2017-09-14

    Relationship between the C═O-X + (X = H, Li, Na, K, Al, Cu) angle and covalent characteristic of the X + -M (M = CH 2 O, CH 3 CHO, acetone, imidazol-2-one (C 2 H 2 N 2 O), cytosine, γ-butyrolactone) was investigated, theoretically. The calculated electron densities ρ at the bond critical points revealed that the covalency of the M-X + interaction depended on the nature of the cation and varied as H + > Cu + > Al + > Li + > Na + > K + . The alkali cations tended to participate in electrostatic interactions and aligned with the direction of the molecule dipole or local dipole of C═O group to form linear C═O-X geometries. Because of overlapping with lone-pair electrons of the sp 2 carbonyl oxygen, the H + and Cu + formed a bent C═O-X angle. Al + displayed an intermediate behavior; the C═O-Al angle was 180° in [CH 2 O/Al] + (mainly electrostatic), but when the angle was bent (146°) under the effect of local dipole of an adjacent imine group in cytosine, the covalency of the CO-Al + interaction increased. The C═O-X angles in M/X + adduct ions were scanned in different O-X bond lengths. It was found that the most favorable C═O-X angle depended on the O-X bond length. This dependency was attributed to variation of covalent and electrostatic contributions with O-X distance. In addition, the structures of [CH 2 S/X] + and [CH 2 Se/X] + were studied, and only bent C═S-X and C═Se-X angles were obtained for all cations, although the dipole vectors of CH 2 S and CH 2 Se coincide with the C═S and C═Se bonds. The bending of the C═S-X and C═Se-X angles was attributed to the covalent characteristic of S-X and Se-X interactions due to high polarizability of S and Se atoms.

  20. Understanding geometric algebra for electromagnetic theory

    CERN Document Server

    Arthur, John W

    2011-01-01

    "This book aims to disseminate geometric algebra as a straightforward mathematical tool set for working with and understanding classical electromagnetic theory. It's target readership is anyone who has some knowledge of electromagnetic theory, predominantly ordinary scientists and engineers who use it in the course of their work, or postgraduate students and senior undergraduates who are seeking to broaden their knowledge and increase their understanding of the subject. It is assumed that the reader is not a mathematical specialist and is neither familiar with geometric algebra or its application to electromagnetic theory. The modern approach, geometric algebra, is the mathematical tool set we should all have started out with and once the reader has a grasp of the subject, he or she cannot fail to realize that traditional vector analysis is really awkward and even misleading by comparison"--Provided by publisher.

  1. Electric field gradient and electronic structure of linear-bonded halide compounds

    International Nuclear Information System (INIS)

    Ellis, D.E.; Guenzburger, D.J.R.; Jansen, H.B.

    1983-01-01

    The importance of covalent metal-ligand interactions in determining hyperfine fields and energy-level structure of MX 2 linear-bonded halide compounds has been studied, using the self-consistent local density molecular orbital approach. Results for FeCl 2 , FeBr 2 and EuCl 2 obtained using the Discrete Variational Method with numerical basis sets are presented. The high spin configuration for the iron compounds, first predicted by Berkowitz, et al., is verified; a successful comparison with gas phase photoelectron spectra is made. Variation of the predicted electric field gradient with bond length R is found to be rapid; the need for an EXAFS measurement of R for the matrix isolated species and experimental determination of the spin of the EFG is seen to be crucial for more accurate determinations of the sub(57) Fe quadrupole moment. (Author) [pt

  2. Lattice degeneracies of geometric fermions

    International Nuclear Information System (INIS)

    Raszillier, H.

    1983-05-01

    We give the minimal numbers of degrees of freedom carried by geometric fermions on all lattices of maximal symmetries in d = 2, 3, and 4 dimensions. These numbers are lattice dependent, but in the (free) continuum limit, part of the degrees of freedom have to escape to infinity by a Wilson mechanism built in, and 2sup(d) survive for any lattice. On self-reciprocal lattices we compare the minimal numbers of degrees of freedom of geometric fermions with the minimal numbers of naive fermions on these lattices and argue that these numbers are equal. (orig.)

  3. Thomas Young's contributions to geometrical optics.

    Science.gov (United States)

    Atchison, David A; Charman, W Neil

    2011-07-01

    In addition to his work on physical optics, Thomas Young (1773-1829) made several contributions to geometrical optics, most of which received little recognition in his time or since. We describe and assess some of these contributions: Young's construction (the basis for much of his geometric work), paraxial refraction equations, oblique astigmatism and field curvature, and gradient-index optics. © 2011 The Authors. Clinical and Experimental Optometry © 2011 Optometrists Association Australia.

  4. Synthesis, characterization and vibrational spectra analysis of ethyl (2Z)-2-(2-amino-4-oxo-1,3-oxazol-5(4H)-ylidene)-3-oxo-3-phenylpropanoate

    Science.gov (United States)

    Kıbrız, İbrahim Evren; Sert, Yusuf; Saçmacı, Mustafa; Şahin, Ertan; Yıldırım, İsmail; Ucun, Fatih

    2013-10-01

    In the present study, the experimental and theoretical vibrational spectra of ethyl (2Z)-2-(2-amino-4-oxo-1,3-oxazol-5(4H)-ylidene)-3-oxo-3-phenylpropanoate (AOX) were investigated. The experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths, bond angles and torsion angles) were calculated using ab initio Hartree Fock (HF), Density Functional Theory (B3LYP and B3PW91) methods with 6-311++G(d,p) basis set by Gaussian 03 program, for the first time. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental X-ray diffraction data, and they were seen to be in a good agreement with each other. The hydrogen bonding geometry of the molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

  5. Anomalous length dependence of the conductance of graphene nanoribbons with zigzag edges

    KAUST Repository

    Bilić, Ante

    2013-01-01

    Charge transport through two sets of symmetric graphene nanoribbons with zigzag shaped edges in a two-terminal device has been investigated, using density functional theory combined with the non-equilibrium Green\\'s function method. The conductance has been explored as a function of nanoribbon length, bias voltage, and the strength of terminal coupling. The set of narrower nanoribbons, in the form of thiolated linear acenes, shows an anomalous length dependence of the conductance, which at first exhibits a drop and a minimum, followed by an evident rise. The length trend is shown to arise because of a gradual transformation in the transport mechanism, which changes from being governed by a continuum of out-of-plane π type and in-plane state channels to being fully controlled by a single, increasingly more resonant, occupied π state channel. For the set of nanoribbons with a wider profile, a steady increase is observed across the whole length range, owing to the absence of the former transport mechanism. The predicted trends are confirmed by the inclusion of self-interaction correction in the calculations. For both sets of nanoribbons the replacement of the strongly coupling thiol groups by weakly bonding phenathroline has been found to cause a strong attenuation with the length and a generally low conductance. © 2013 American Institute of Physics.

  6. Conversion of Chord Length Data into Bubble Size Distribution: Generation of Chord Length Data and the Methodology Comparison

    Energy Technology Data Exchange (ETDEWEB)

    Hien, Hoang Nhan; Euh, D. J.; Song, C. H. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Yun, B. J. [Pusan National University, Busan (Korea, Republic of)

    2012-05-15

    Bubble size and its distribution play an important role in thermal hydrodynamic processes in multiphase flow systems. By using the conductivity or optical probe techniques, the size and distribution of bubbles can only be inferred indirectly from a measured chord length data (CLD). Some methods are proposed to convert a CLD into the bubble size distribution (BSD), and they can be classified into parametric, semi-parametric and non-parametric. Most of methods are derived from the following relation of the conditional probability functions that are established under the geometric constraints: P(y) = {infinity}{integral}0 P(R) P(y|R) dR where P(R) is PDF of bubbles of all sizes R pierced by a probe, and P(y|R) is PDF of chord length y corresponding to bubbles of a specified size R. These methods are limited to flows of bubbles having symmetric shapes, i.e. spherical, ellipsoidal, or capspherical. Although the methods were developed from a common relation, there are no physical bases as well as the lack of experimental data to validate them. In this work, the CLD is generated for comparing different conversion methods. The range of bubble size is determined by the Hinze's theory. The CLDs are applied to numerical backward transforms (NBT), analytical backward transform (ABT), and analytical semi-parametric method using Parzen window estimator (ParzenES) to obtain the BSD. A comparison for the obtained results is performed

  7. Conversion of Chord Length Data into Bubble Size Distribution: Generation of Chord Length Data and the Methodology Comparison

    International Nuclear Information System (INIS)

    Hien, Hoang Nhan; Euh, D. J.; Song, C. H.; Yun, B. J.

    2012-01-01

    Bubble size and its distribution play an important role in thermal hydrodynamic processes in multiphase flow systems. By using the conductivity or optical probe techniques, the size and distribution of bubbles can only be inferred indirectly from a measured chord length data (CLD). Some methods are proposed to convert a CLD into the bubble size distribution (BSD), and they can be classified into parametric, semi-parametric and non-parametric. Most of methods are derived from the following relation of the conditional probability functions that are established under the geometric constraints: P(y) = ∞∫0 P(R) P(y|R) dR where P(R) is PDF of bubbles of all sizes R pierced by a probe, and P(y|R) is PDF of chord length y corresponding to bubbles of a specified size R. These methods are limited to flows of bubbles having symmetric shapes, i.e. spherical, ellipsoidal, or capspherical. Although the methods were developed from a common relation, there are no physical bases as well as the lack of experimental data to validate them. In this work, the CLD is generated for comparing different conversion methods. The range of bubble size is determined by the Hinze's theory. The CLDs are applied to numerical backward transforms (NBT), analytical backward transform (ABT), and analytical semi-parametric method using Parzen window estimator (ParzenES) to obtain the BSD. A comparison for the obtained results is performed

  8. Geometric integrators for stochastic rigid body dynamics

    KAUST Repository

    Tretyakov, Mikhail

    2016-01-05

    Geometric integrators play an important role in simulating dynamical systems on long time intervals with high accuracy. We will illustrate geometric integration ideas within the stochastic context, mostly on examples of stochastic thermostats for rigid body dynamics. The talk will be mainly based on joint recent work with Rusland Davidchak and Tom Ouldridge.

  9. Geometric integrators for stochastic rigid body dynamics

    KAUST Repository

    Tretyakov, Mikhail

    2016-01-01

    Geometric integrators play an important role in simulating dynamical systems on long time intervals with high accuracy. We will illustrate geometric integration ideas within the stochastic context, mostly on examples of stochastic thermostats for rigid body dynamics. The talk will be mainly based on joint recent work with Rusland Davidchak and Tom Ouldridge.

  10. Voltage-assisted polymer wafer bonding

    International Nuclear Information System (INIS)

    Varsanik, J S; Bernstein, J J

    2012-01-01

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

  11. X-ray absorption spectroscopy on phosphoric-salt pellets. Determination of the geometric and electronic structure of metal-oxide doped sodium-phosphate glasses

    International Nuclear Information System (INIS)

    Brendebach, B.

    2004-02-01

    Sodium metaphosphate glasses doped with transition metal oxides show characteristic colors. X-ray absorption spectroscopy (XAS) investigations provide information whether the coloration stems from different electronic transitions or changes in the geometrical structure of the glasses. Even though the violet color of MnO y -doped glasses is considered as an evidence for Mn 3+ -ions, Mn K-XAS reveals that the majority of the manganese ions are in the oxidation state +II and have a mixed coordination of four and six oxygen atoms, respectively. The oxygen coordination around the nickel ions in NiO-doped glasses with different metall oxide concentrations is always six. The change of color from citreous to auburn with increasing nickel oxide content is attributed to a systematic change in the bonding characteristic from mainly ionic-like to a small but significant contribution of covalent-like bonding. Analysis of higher coordination shells provides no indication of the formation of metal oxide clusters. (orig.)

  12. New cellular automaton designed to simulate geometration in gel electrophoresis

    Science.gov (United States)

    Krawczyk, M. J.; Kułakowski, K.; Maksymowicz, A. Z.

    2002-08-01

    We propose a new kind of cellular automaton to simulate transportation of molecules of DNA through agarose gel. Two processes are taken into account: reptation at strong electric field E, described in the particle model, and geometration, i.e. subsequent hookings and releases of long molecules at and from gel fibres. The automaton rules are deterministic and they are designed to describe both processes within one unified approach. Thermal fluctuations are not taken into account. The number of simultaneous hookings is limited by the molecule length. The features of the automaton are: (i) the size of the cell neighbourhood for the automaton rule varies dynamically, from nearest neighbors to the entire molecule; (ii) the length of the time step is determined at each step according to dynamic rules. Calculations are made up to N=244 reptons in a molecule. Two subsequent stages of the motion are found. Firstly, an initial set of random configurations of molecules is transformed into a more ordered phase, where most molecules are elongated along the applied field direction. After some transient time, the mobility μ reaches a constant value. Then, it varies with N as 1/ N for long molecules. The band dispersion varies with time t approximately as Nt1/2. Our results indicate that the well-known plateau of the mobility μ vs. N does not hold at large electric fields.

  13. Quantum mechanics models of the methanol dimer: OH⋯O hydrogen bonds of β-d-glucose moieties from crystallographic data.

    Science.gov (United States)

    Cintrón, Michael Santiago; Johnson, Glenn P; French, Alfred D

    2017-04-18

    The interaction of two methanol molecules, simplified models of carbohydrates and cellulose, was examined using a variety of quantum mechanics (QM) levels of theory. Energy plots for hydrogen bonding distance (H⋯O) and angle (OH⋯O) were constructed. All but two experimental structures were located in stabilized areas on the vacuum phase energy plots. Each of the 399 models was analyzed with Bader's atoms-in-molecules (AIM) theory, which showed a widespread ability by the dimer models to form OH⋯O hydrogen bonds that have bond paths and Bond Critical Points. Continuum solvation calculations suggest that a portion of the energy-stabilized structures could occur in the presence of water. A survey of the Cambridge Structural Database (CSD) for all donor-acceptor interactions in β-D-glucose moieties examined the similarities and differences among the hydroxyl groups and acetal oxygen atoms that participate in hydrogen bonds. Comparable behavior was observed for the O2H, O3H, O4H, and O6H hydroxyls, acting either as acceptors or donors. Ring O atoms showed distinct hydrogen bonding behavior that favored mid-length hydrogen bonds. Published by Elsevier Ltd.

  14. 30 CFR 281.33 - Bonds and bonding requirements.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 2 2010-07-01 2010-07-01 false Bonds and bonding requirements. 281.33 Section 281.33 Mineral Resources MINERALS MANAGEMENT SERVICE, DEPARTMENT OF THE INTERIOR OFFSHORE LEASING OF MINERALS OTHER THAN OIL, GAS, AND SULPHUR IN THE OUTER CONTINENTAL SHELF Financial Considerations § 281.33...

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

    Directory of Open Access Journals (Sweden)

    Fahimeh Farzanegan

    2014-06-01

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

  16. Geometric reconstruction methods for electron tomography

    DEFF Research Database (Denmark)

    Alpers, Andreas; Gardner, Richard J.; König, Stefan

    2013-01-01

    Electron tomography is becoming an increasingly important tool in materials science for studying the three-dimensional morphologies and chemical compositions of nanostructures. The image quality obtained by many current algorithms is seriously affected by the problems of missing wedge artefacts...... and discuss several algorithms from the mathematical fields of geometric and discrete tomography. The algorithms incorporate geometric prior knowledge (mainly convexity and homogeneity), which also in principle considerably reduces the number of tilt angles required. Results are discussed...

  17. Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: Gliclazide

    Science.gov (United States)

    Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

    2015-01-01

    In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found.

  18. Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations

    Science.gov (United States)

    Sert, Yusuf; Çırak, Çağrı; Ucun, Fatih

    2013-04-01

    In the present study, the experimental and theoretical harmonic and anharmonic vibrational frequencies of 4-chloro-3-nitrobenzonitrile were investigated. The experimental FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF), density functional B3LYP and M06-2X methods with 6-311++G(d,p) basis set by Gaussian 09 W program, for the first time. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. The theoretical optimized geometric parameters and vibrational frequencies were compared with the corresponding experimental data, and they were seen to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

  19. Experimental and computational study on molecular structure and vibrational analysis of a modified biomolecule: 5-Bromo-2'-deoxyuridine

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    In the present study, the experimental and theoretical vibrational spectra of 5-bromo-2'-deoxyuridine were investigated. The experimental FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF) and density functional B3LYP method with 6-31G(d), 6-31G(d,p), 6-311++G(d) and 6-311++G(d,p) basis sets by Gaussian program, for the first time. The assignments of vibrational frequencies were performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and theoretical vibrational frequencies are compared with the corresponding experimental data and they were seen to be in a good agreement with the each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

  20. Geometrical formulation of the conformal Ward identity

    International Nuclear Information System (INIS)

    Kachkachi, M.

    2002-08-01

    In this paper we use deep ideas in complex geometry that proved to be very powerful in unveiling the Polyakov measure on the moduli space of Riemann surfaces and lead to obtain the partition function of perturbative string theory for 2, 3, 4 loops. Indeed, a geometrical interpretation of the conformal Ward identity in two dimensional conformal field theory is proposed: the conformal anomaly is interpreted as a deformation of the complex structure of the basic Riemann surface. This point of view is in line with the modern trend of geometric quantizations that are based on deformations of classical structures. Then, we solve the conformal Ward identity by using this geometrical formalism. (author)

  1. Normed algebras and the geometric series test

    Directory of Open Access Journals (Sweden)

    Robert Kantrowitz

    2017-11-01

    Full Text Available The purpose of this article is to survey a class of normed algebras that share many central features of Banach algebras, save for completeness. The likeness of these algebras to Banach algebras derives from the fact that the geometric series test is valid, whereas the lack of completeness points to the failure of the absolute convergence test for series in the algebra. Our main result is a compendium of conditions that are all equivalent to the validity of the geometric series test for commutative unital normed algebras. Several examples in the final section showcase some incomplete normed algebras for which the geometric series test is valid, and still others for which it is not.

  2. Initial singularity and pure geometric field theories

    Science.gov (United States)

    Wanas, M. I.; Kamal, Mona M.; Dabash, Tahia F.

    2018-01-01

    In the present article we use a modified version of the geodesic equation, together with a modified version of the Raychaudhuri equation, to study initial singularities. These modified equations are used to account for the effect of the spin-torsion interaction on the existence of initial singularities in cosmological models. Such models are the results of solutions of the field equations of a class of field theories termed pure geometric. The geometric structure used in this study is an absolute parallelism structure satisfying the cosmological principle. It is shown that the existence of initial singularities is subject to some mathematical (geometric) conditions. The scheme suggested for this study can be easily generalized.

  3. Stock price prediction using geometric Brownian motion

    Science.gov (United States)

    Farida Agustini, W.; Restu Affianti, Ika; Putri, Endah RM

    2018-03-01

    Geometric Brownian motion is a mathematical model for predicting the future price of stock. The phase that done before stock price prediction is determine stock expected price formulation and determine the confidence level of 95%. On stock price prediction using geometric Brownian Motion model, the algorithm starts from calculating the value of return, followed by estimating value of volatility and drift, obtain the stock price forecast, calculating the forecast MAPE, calculating the stock expected price and calculating the confidence level of 95%. Based on the research, the output analysis shows that geometric Brownian motion model is the prediction technique with high rate of accuracy. It is proven with forecast MAPE value ≤ 20%.

  4. Geometric optimization and sums of algebraic functions

    KAUST Repository

    Vigneron, Antoine E.

    2014-01-01

    We present a new optimization technique that yields the first FPTAS for several geometric problems. These problems reduce to optimizing a sum of nonnegative, constant description complexity algebraic functions. We first give an FPTAS for optimizing such a sum of algebraic functions, and then we apply it to several geometric optimization problems. We obtain the first FPTAS for two fundamental geometric shape-matching problems in fixed dimension: maximizing the volume of overlap of two polyhedra under rigid motions and minimizing their symmetric difference. We obtain the first FPTAS for other problems in fixed dimension, such as computing an optimal ray in a weighted subdivision, finding the largest axially symmetric subset of a polyhedron, and computing minimum-area hulls.

  5. The Geometric Phase of Stock Trading.

    Science.gov (United States)

    Altafini, Claudio

    2016-01-01

    Geometric phases describe how in a continuous-time dynamical system the displacement of a variable (called phase variable) can be related to other variables (shape variables) undergoing a cyclic motion, according to an area rule. The aim of this paper is to show that geometric phases can exist also for discrete-time systems, and even when the cycles in shape space have zero area. A context in which this principle can be applied is stock trading. A zero-area cycle in shape space represents the type of trading operations normally carried out by high-frequency traders (entering and exiting a position on a fast time-scale), while the phase variable represents the cash balance of a trader. Under the assumption that trading impacts stock prices, even zero-area cyclic trading operations can induce geometric phases, i.e., profits or losses, without affecting the stock quote.

  6. Can EPR non-locality be geometrical?

    International Nuclear Information System (INIS)

    Ne'eman, Y.

    1995-01-01

    The presence in Quantum Mechanics of non-local correlations is one of the two fundamentally non-intuitive features of that theory. The non-local correlations themselves fall into two classes: EPR and Geometrical. The non-local characteristics of the geometrical type are well-understood and are not suspected of possibly generating acausal features, such as faster-than-light propagation of information. This has especially become true since the emergence of a geometrical treatment for the relevant gauge theories, i.e. Fiber Bundle geometry, in which the quantum non-localities are seen to correspond to pure homotopy considerations. This aspect is reviewed in section 2. Contrary-wise, from its very conception, the EPR situation was felt to be paradoxical. It has been suggested that the non-local features of EPR might also derive from geometrical considerations, like all other non-local characteristics of QM. In[7], one of the authors was able to point out several plausibility arguments for this thesis, emphasizing in particular similarities between the non-local correlations provided by any gauge field theory and those required by the preservation of the quantum numbers of the original EPR state-vector, throughout its spatially-extended mode. The derivation was, however, somewhat incomplete, especially because of the apparent difference between, on the one hand, the closed spatial loops arising in the analysis of the geometrical non-localities, from Aharonov-Bohm and Berry phases to magnetic monopoles and instantons, and on the other hand, in the EPR case, the open line drawn by the positions of the two moving decay products of the disintegrating particle. In what follows, the authors endeavor to remove this obstacle and show that as in all other QM non-localities, EPR is somehow related to closed loops, almost involving homotopy considerations. They develop this view in section 3

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

    Science.gov (United States)

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

    2003-06-02

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

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

    CERN Document Server

    Gilli, Gastone

    2009-01-01

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

  9. Hydrogen bonding in ionic liquids.

    Science.gov (United States)

    Hunt, Patricia A; Ashworth, Claire R; Matthews, Richard P

    2015-03-07

    Ionic liquids (IL) and hydrogen bonding (H-bonding) are two diverse fields for which there is a developing recognition of significant overlap. Doubly ionic H-bonds occur when a H-bond forms between a cation and anion, and are a key feature of ILs. Doubly ionic H-bonds represent a wide area of H-bonding which has yet to be fully recognised, characterised or explored. H-bonds in ILs (both protic and aprotic) are bifurcated and chelating, and unlike many molecular liquids a significant variety of distinct H-bonds are formed between different types and numbers of donor and acceptor sites within a given IL. Traditional more neutral H-bonds can also be formed in functionalised ILs, adding a further level of complexity. Ab initio computed parameters; association energies, partial charges, density descriptors as encompassed by the QTAIM methodology (ρBCP), qualitative molecular orbital theory and NBO analysis provide established and robust mechanisms for understanding and interpreting traditional neutral and ionic H-bonds. In this review the applicability and extension of these parameters to describe and quantify the doubly ionic H-bond has been explored. Estimating the H-bonding energy is difficult because at a fundamental level the H-bond and ionic interaction are coupled. The NBO and QTAIM methodologies, unlike the total energy, are local descriptors and therefore can be used to directly compare neutral, ionic and doubly ionic H-bonds. The charged nature of the ions influences the ionic characteristics of the H-bond and vice versa, in addition the close association of the ions leads to enhanced orbital overlap and covalent contributions. The charge on the ions raises the energy of the Ylp and lowers the energy of the X-H σ* NBOs resulting in greater charge transfer, strengthening the H-bond. Using this range of parameters and comparing doubly ionic H-bonds to more traditional neutral and ionic H-bonds it is clear that doubly ionic H-bonds cover the full range of weak

  10. Multiscale geometric modeling of macromolecules II: Lagrangian representation

    Science.gov (United States)

    Feng, Xin; Xia, Kelin; Chen, Zhan; Tong, Yiying; Wei, Guo-Wei

    2013-01-01

    Geometric modeling of biomolecules plays an essential role in the conceptualization of biolmolecular structure, function, dynamics and transport. Qualitatively, geometric modeling offers a basis for molecular visualization, which is crucial for the understanding of molecular structure and interactions. Quantitatively, geometric modeling bridges the gap between molecular information, such as that from X-ray, NMR and cryo-EM, and theoretical/mathematical models, such as molecular dynamics, the Poisson-Boltzmann equation and the Nernst-Planck equation. In this work, we present a family of variational multiscale geometric models for macromolecular systems. Our models are able to combine multiresolution geometric modeling with multiscale electrostatic modeling in a unified variational framework. We discuss a suite of techniques for molecular surface generation, molecular surface meshing, molecular volumetric meshing, and the estimation of Hadwiger’s functionals. Emphasis is given to the multiresolution representations of biomolecules and the associated multiscale electrostatic analyses as well as multiresolution curvature characterizations. The resulting fine resolution representations of a biomolecular system enable the detailed analysis of solvent-solute interaction, and ion channel dynamics, while our coarse resolution representations highlight the compatibility of protein-ligand bindings and possibility of protein-protein interactions. PMID:23813599

  11. Geometrical tile design for complex neighborhoods.

    Science.gov (United States)

    Czeizler, Eugen; Kari, Lila

    2009-01-01

    Recent research has showed that tile systems are one of the most suitable theoretical frameworks for the spatial study and modeling of self-assembly processes, such as the formation of DNA and protein oligomeric structures. A Wang tile is a unit square, with glues on its edges, attaching to other tiles and forming larger and larger structures. Although quite intuitive, the idea of glues placed on the edges of a tile is not always natural for simulating the interactions occurring in some real systems. For example, when considering protein self-assembly, the shape of a protein is the main determinant of its functions and its interactions with other proteins. Our goal is to use geometric tiles, i.e., square tiles with geometrical protrusions on their edges, for simulating tiled paths (zippers) with complex neighborhoods, by ribbons of geometric tiles with simple, local neighborhoods. This paper is a step toward solving the general case of an arbitrary neighborhood, by proposing geometric tile designs that solve the case of a "tall" von Neumann neighborhood, the case of the f-shaped neighborhood, and the case of a 3 x 5 "filled" rectangular neighborhood. The techniques can be combined and generalized to solve the problem in the case of any neighborhood, centered at the tile of reference, and included in a 3 x (2k + 1) rectangle.

  12. Geometric integration for particle accelerators

    Science.gov (United States)

    Forest, Étienne

    2006-05-01

    This paper is a very personal view of the field of geometric integration in accelerator physics—a field where often work of the highest quality is buried in lost technical notes or even not published; one has only to think of Simon van der Meer Nobel prize work on stochastic cooling—unpublished in any refereed journal. So I reconstructed the relevant history of geometrical integration in accelerator physics as much as I could by talking to collaborators and using my own understanding of the field. The reader should not be too surprised if this account is somewhere between history, science and perhaps even fiction.

  13. Geometric integration for particle accelerators

    International Nuclear Information System (INIS)

    Forest, Etienne

    2006-01-01

    This paper is a very personal view of the field of geometric integration in accelerator physics-a field where often work of the highest quality is buried in lost technical notes or even not published; one has only to think of Simon van der Meer Nobel prize work on stochastic cooling-unpublished in any refereed journal. So I reconstructed the relevant history of geometrical integration in accelerator physics as much as I could by talking to collaborators and using my own understanding of the field. The reader should not be too surprised if this account is somewhere between history, science and perhaps even fiction

  14. Effect of interference of capillary length on evaporation at meniscus

    Science.gov (United States)

    Soma, Shu; Kunugi, Tomoaki; Yokomine, Takehiko; Kawara, Zensaku

    2017-11-01

    In this study, the experimental results on the evaporation characteristics of meniscus in various geometrical configurations which enable to vary a perimeter of liquid-vapor interface and a meniscus curvature were obtained, and the main factor in evaporation process was clarified. As the experimental conditions, the perimeter was adjusted from 1mm to 100mm order, and the curvature from the inverse of capillary length, κ( 0.4mm-1) , to about 10mm-1 . Measuring devices for evaporation rate, which consisted of a test section on an electric balance, was set to a reduced pressure environment for making the purified water in the test section evaporate. There is no heater in the test section and system was set to be isolated from outside environment. It was found that the evaporation rate and flux could be organized by the perimeter if the curvature is constant at κ. On the other hand, when the curvature is larger than κ, it was found that the curvature is the dominant factor in the evaporation process. It can be considered that an interference of capillary length is a key to understand these results.

  15. Observation of the geometric phase using photon echoes

    International Nuclear Information System (INIS)

    Tian, Mingzhen; Reibel, Randy R.; Barber, Zeb W.; Fischer, Joe A.; Babbitt, Wm. Randall

    2003-01-01

    The geometric phase of an atomic system has been observed in V-type three-level barium atoms using photon echoes. The geometric phase results from a cyclic evolution of a two-level subsystem driven by a laser pulse. The phase change is observed on the echo field produced on a different subsystem that is coupled via the ground state to the driven subsystem. The measured geometric phase was half of the solid angle subtended by the Bloch vector along the driven evolution circuit. This evolution has the potential to form universal operations of quantum bits

  16. Thermally controllable reflective characteristics from rupture and self-assembly of hydrogen bonds in cholesteric liquid crystals.

    Science.gov (United States)

    Hu, Wang; Cao, Hui; Song, Li; Zhao, Haiyan; Li, Sijin; Yang, Zhou; Yang, Huai

    2009-10-22

    A cholesteric liquid crystal (Ch-LC) composite, made of a series of cholesteryl esters, a nematic LC, and a hydrogen bond (H-bond) chiral dopant (HCD), was prepared and filled into a planar treated cell. When the cell was heated, the selective reflection of the cell exhibited an unusual blue shift. One of the reasonable mechanisms was that the helical twisting power (HTP) value of cholesteryl esters increased with an increasing temperature. The other one was that the H-bonds of HCD were ruptured when the temperature was above 60.0 degrees C and HCD was split into two kinds of new chiral dopants, which made the HTP value of the chiral dopants change a lot, thus changing the pitch length of the composite greatly. On the basis of this mechanism, a novel thermally controllable reflective color paper could be achieved.

  17. Enamel Bond Strength of New Universal Adhesive Bonding Agents.

    Science.gov (United States)

    McLean, D E; Meyers, E J; Guillory, V L; Vandewalle, K S

    2015-01-01

    Universal bonding agents have been introduced for use as self-etch or etch-and-rinse adhesives depending on the dental substrate and clinician's preference. The purpose of this study was to evaluate the shear bond strength (SBS) of composite to enamel using universal adhesives compared to a self-etch adhesive when applied in self-etch and etch-and-rinse modes over time. Extracted human third molars were used to create 120 enamel specimens. The specimens were ground flat and randomly divided into three groups: two universal adhesives and one self-etch adhesive. Each group was then subdivided, with half the specimens bonded in self-etch mode and half in etch-and-rinse mode. The adhesives were applied as per manufacturers' instructions, and composite was bonded using a standardized mold and cured incrementally. The groups were further divided into two subgroups with 10 specimens each. One subgroup was stored for 24 hours and the second for six months in 37°C distilled water and tested in shear. Failure mode was also determined for each specimen. A three-way analysis of variance (ANOVA) found a significant difference between groups based on bonding agent (p0.05). Clearfil SE in etch-and-rinse and self-etch modes had more mixed fractures than either universal adhesive in either mode. Etching enamel significantly increased the SBS of composite to enamel. Clearfil SE had significantly greater bond strength to enamel than either universal adhesive, which were not significantly different from each other.

  18. Effect of Pre-heating on Microtensile Bond Strength of Composite Resin to Dentin.

    Directory of Open Access Journals (Sweden)

    Abdolrahim Davari

    2014-10-01

    Full Text Available Direct composite resin restorations are widely used and the impact of different storage temperatures on composites is not well understood. The purpose of this study was to evaluate the microtensile bond strength of composite to dentin after different pre-curing temperatures.Occlusal surfaces of 44 human molars were ground with diamond burs under water coolant and polished with 600 grit silicon carbide papers to obtain flat dentin surfaces. The dentin was etched with 37% phosphoric acid and bonded with Adper Single Bond 2 according to the manufacturer's instructions. The specimens were randomly divided into two groups (n=22 according to the composite resin applied: FiltekP60 and Filtek Z250. Each group included three subgroups of composite resin pre-curing temperatures (4°C, 23°C and 37°C. Composite resins were applied to the dentin surfaces in a plastic mold (8mm in diameter and 4mm in length incrementally and cured. Twenty-two composite-to-dentin hour-glass sticks with one mm(2 cross-sectional area per group were prepared. Microtensile bond strength measurements were made using a universal testing machine at a crosshead speed of one mm/min. For statistical analysis, t-test, one-way and two-way ANOVA were used. The level of significance was set at P<0.05.Filtek P60 pre-heated at 37ºC had significantly higher microtensile bond strength than Filtek Z250 under the same condition. The microtensile bond strengths were not significantly different at 4ºC, 23ºC and 37ºC subgroups of each composite resin group.Filtek P60 and Filtek Z250 did not have significantly different microtensile bond strengths at 4ºC and 23ºC but Filtek P60 had significantly higher microtensile bond strength at 37 ºC. Composite and temperature interactions had significant effects on the bond strength.

  19. Geometric and engineering drawing

    CERN Document Server

    Morling, K

    2010-01-01

    The new edition of this successful text describes all the geometric instructions and engineering drawing information that are likely to be needed by anyone preparing or interpreting drawings or designs with plenty of exercises to practice these principles.

  20. A network approach to the geometric structure of shallow cloud fields

    Science.gov (United States)

    Glassmeier, F.; Feingold, G.

    2017-12-01

    The representation of shallow clouds and their radiative impact is one of the largest challenges for global climate models. While the bulk properties of cloud fields, including effects of organization, are a very active area of research, the potential of the geometric arrangement of cloud fields for the development of new parameterizations has hardly been explored. Self-organized patterns are particularly evident in the cellular structure of Stratocumulus (Sc) clouds so readily visible in satellite imagery. Inspired by similar patterns in biology and physics, we approach pattern formation in Sc fields from the perspective of natural cellular networks. Our network analysis is based on large-eddy simulations of open- and closed-cell Sc cases. We find the network structure to be neither random nor characteristic to natural convection. It is independent of macroscopic cloud fields properties like the Sc regime (open vs closed) and its typical length scale (boundary layer height). The latter is a consequence of entropy maximization (Lewis's Law with parameter 0.16). The cellular pattern is on average hexagonal, where non-6 sided cells occur according to a neighbor-number distribution variance of about 2. Reflecting the continuously renewing dynamics of Sc fields, large (many-sided) cells tend to neighbor small (few-sided) cells (Aboav-Weaire Law with parameter 0.9). These macroscopic network properties emerge independent of the Sc regime because the different processes governing the evolution of closed as compared to open cells correspond to topologically equivalent network dynamics. By developing a heuristic model, we show that open and closed cell dynamics can both be mimicked by versions of cell division and cell disappearance and are biased towards the expansion of smaller cells. This model offers for the first time a fundamental and universal explanation for the geometric pattern of Sc clouds. It may contribute to the development of advanced Sc parameterizations